diff --git a/.github/workflows/testing.yaml b/.github/workflows/testing.yaml index 900c2219..a37490b1 100644 --- a/.github/workflows/testing.yaml +++ b/.github/workflows/testing.yaml @@ -38,12 +38,12 @@ jobs: uses: actions/setup-python@v4 with: python-version: ${{ matrix.python }}${{ matrix.dev }} - - name: Install pytest + - name: Install test requirements run: | - python -m pip install pytest pytest-cov + python -m pip install --upgrade pip + pip install -e ".[testing]" - name: Run tests run: | - pip install -e . pytest --cov=src/pyEQL --cov-report=xml - uses: codecov/codecov-action@v3 with: diff --git a/.github/workflows/upgrade_dependencies.yml b/.github/workflows/upgrade_dependencies.yml index e0944185..b64ff78a 100644 --- a/.github/workflows/upgrade_dependencies.yml +++ b/.github/workflows/upgrade_dependencies.yml @@ -77,6 +77,10 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # Only open a PR if the branch is not attached to an existing one + # note that this auto-created PR will not trigger the testing workflow, which + # is an intentional limitation imposed by GitHub. See + # https://github.com/peter-evans/create-pull-request/blob/main/docs/concepts-guidelines.md#triggering-further-workflow-runs + # The simplest workaround is to close and immediately re-open the Auto PR run: | PR=$(gh pr list --head auto-dependency-upgrades --json number -q '.[0].number') if [ -z $PR ]; then diff --git a/docs/database.rst b/docs/database.rst index f61afad0..4b1cdd33 100644 --- a/docs/database.rst +++ b/docs/database.rst @@ -101,7 +101,7 @@ expect certain parameter names. The following are the currently-used internal names: - 'diffusion_coefficient' - diffusion coefficient - - 'pitzer_parameters_activity' - coefficients for the Pitzer model for activity correction + - 'model_parameters.activity_pitzer' - coefficients for the Pitzer model for activity correction - 'pitzer_parameters_volume'- coefficients for the Pitzer model for partial molar volume - 'erying_viscosity_coefficients' - coefficients for an Erying-type viscosity correction model - 'partial_molar_volume'- the partial molar volume (used if Pitzer parameters are not available) diff --git a/pyproject.toml b/pyproject.toml index 686584e5..ce0cdfb2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -86,3 +86,4 @@ no_implicit_optional = false [tool.codespell] ignore-words-list = "nd" skip = 'tests/test_files/*' +exclude = 'src/pyEQL/database/pyeql_db.json' diff --git a/setup.cfg b/setup.cfg index 7da7d240..297991b1 100644 --- a/setup.cfg +++ b/setup.cfg @@ -55,6 +55,7 @@ install_requires = pymatgen>=2022.0.17 iapws monty + maggma [options.packages.find] where = src diff --git a/setup.py b/setup.py index 807db542..22deec31 100644 --- a/setup.py +++ b/setup.py @@ -1,10 +1,10 @@ """ - Setup file for pyEQL. - Use setup.cfg to configure your project. +Setup file for pyEQL. +Use setup.cfg to configure your project. - This file was generated with PyScaffold 4.5. - PyScaffold helps you to put up the scaffold of your new Python project. - Learn more under: https://pyscaffold.org/ +This file was generated with PyScaffold 4.5. +PyScaffold helps you to put up the scaffold of your new Python project. +Learn more under: https://pyscaffold.org/ """ from setuptools import setup diff --git a/src/pyEQL/__init__.py b/src/pyEQL/__init__.py index 86fbc87e..467ef26c 100644 --- a/src/pyEQL/__init__.py +++ b/src/pyEQL/__init__.py @@ -46,11 +46,5 @@ # set the default string formatting for pint quantities unit.default_format = "P~" -# this must be imported after instantiating the UnitRegistry() -from pyEQL.database import Paramsdb # noqa - -# initialize the parameters database -paramsDB = Paramsdb() - from pyEQL.functions import * # noqa: E402, F403 from pyEQL.solution import Solution # noqa: E402 diff --git a/src/pyEQL/activity_correction.py b/src/pyEQL/activity_correction.py index 67e29873..f64f4c1e 100644 --- a/src/pyEQL/activity_correction.py +++ b/src/pyEQL/activity_correction.py @@ -1,5 +1,5 @@ """ -pyEQL activity correction library +pyEQL activity correction library. This file contains functions for computing molal-scale activity coefficients of ions and salts in aqueous solution. @@ -23,14 +23,14 @@ def _debye_parameter_B(temperature="25 degC"): """ - Return the constant B used in the extended Debye-Huckel equation + Return the constant B used in the extended Debye-Huckel equation. Parameters ---------- temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Notes + Notes: ----- The parameter B is equal to: [#]_ @@ -38,7 +38,7 @@ def _debye_parameter_B(temperature="25 degC"): .. [#] Bockris and Reddy. /Modern Electrochemistry/, vol 1. Plenum/Rosetta, 1977, p.210. - Examples + Examples: -------- >>> _debye_parameter_B() #doctest: +ELLIPSIS 0.3291... @@ -48,7 +48,7 @@ def _debye_parameter_B(temperature="25 degC"): T=unit(temperature).magnitude, P=unit("1 atm").to("MPa").magnitude, ) - # TODO - fix this and resolve units + param_B = ( 8 * math.pi @@ -68,20 +68,19 @@ def _debye_parameter_B(temperature="25 degC"): def _debye_parameter_activity(temperature="25 degC"): """ - Return the constant A for use in the Debye-Huckel limiting law (base 10) + Return the constant A for use in the Debye-Huckel limiting law (base 10). Parameters ---------- temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Returns + Returns: ------- Quantity The parameter A for use in the Debye-Huckel limiting law (base e) - Notes + Notes: ----- - The parameter A is equal to: [#]_ .. math:: @@ -92,17 +91,17 @@ def _debye_parameter_activity(temperature="25 degC"): value returned by 2.303. The value is often given in base 10 terms (0.509 at 25 degC) in older textbooks. - References + References: ---------- .. [#] Archer, Donald G. and Wang, Peiming. "The Dielectric Constant of Water \ and Debye-Huckel Limiting Law Slopes." /J. Phys. Chem. Ref. Data/ 19(2), 1990. - Examples + Examples: -------- >>> _debye_parameter_activity() #doctest: +ELLIPSIS 1.17499... - See Also + See Also: -------- _debye_parameter_osmotic @@ -124,14 +123,14 @@ def _debye_parameter_activity(temperature="25 degC"): def _debye_parameter_osmotic(temperature="25 degC"): """ - Return the constant A_phi for use in calculating the osmotic coefficient according to Debye-Huckel theory + Return the constant A_phi for use in calculating the osmotic coefficient according to Debye-Huckel theory. Parameters ---------- temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Notes + Notes: ----- Not to be confused with the Debye-Huckel constant used for activity coefficients in the limiting law. Takes the value 0.392 at 25 C. @@ -139,7 +138,7 @@ def _debye_parameter_osmotic(temperature="25 degC"): .. math:: A^{\\phi} = {1 \\over 3} A^{\\gamma} - References + References: ---------- .. [#] Kim, Hee-Talk and Frederick, William Jr, 1988. "Evaluation of Pitzer Ion Interaction Parameters of Aqueous Electrolytes at 25 C. 1. Single Salt Parameters," *J. Chemical Engineering Data* 33, pp.177-184. @@ -147,17 +146,16 @@ def _debye_parameter_osmotic(temperature="25 degC"): .. [#] Archer, Donald G. and Wang, Peiming. "The Dielectric Constant of Water \ and Debye-Huckel Limiting Law Slopes." /J. Phys. Chem. Ref. Data/ 19(2), 1990. - Examples + Examples: -------- >>> _debye_parameter_osmotic() #doctest: +ELLIPSIS 0.3916... - See Also + See Also: -------- _debye_parameter_activity """ - output = 1 / 3 * _debye_parameter_activity(temperature) logger.info(f"Computed Debye-Huckel Limiting slope for osmotic coefficient A^{{\\phi}} = {output} at {temperature}") return output.to("kg ** 0.5 /mol ** 0.5") @@ -173,7 +171,7 @@ def _debye_parameter_volume(temperature="25 degC"): temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Notes + Notes: ----- Takes the value 1.8305 cm ** 3 * kg ** 0.5 / mol ** 1.5 at 25 C. This constant is calculated according to: [#]_ @@ -192,19 +190,20 @@ def _debye_parameter_volume(temperature="25 degC"): The second term is equivalent to the inverse of the bulk modulus of water, which is taken to be 2.2 GPa. [#]_ - References + References: ---------- .. [#] Archer, Donald G. and Wang, Peiming. "The Dielectric Constant of Water \ and Debye-Huckel Limiting Law Slopes." /J. Phys. Chem. Ref. Data/ 19(2), 1990. .. [#] http://hyperphysics.phy-astr.gsu.edu/hbase/permot3.html - Examples + Examples: -------- - TODO + + Todo: - See Also + See Also: -------- _debye_parameter_osmotic @@ -247,16 +246,16 @@ def get_activity_coefficient_debyehuckel(ionic_strength, formal_charge=1, temper temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Returns + Returns: ------- Quantity The mean molal (mol/kg) scale ionic activity coefficient of solute, dimensionless. - See Also + See Also: -------- _debye_parameter_activity - Notes + Notes: ----- Activity coefficient is calculated according to: [#]_ @@ -264,7 +263,7 @@ def get_activity_coefficient_debyehuckel(ionic_strength, formal_charge=1, temper Valid only for I < 0.005 - References + References: ---------- .. [#] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 103. Wiley Interscience, 1996. @@ -292,16 +291,16 @@ def get_activity_coefficient_guntelberg(ionic_strength, formal_charge=1, tempera temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Returns + Returns: ------- Quantity The mean molal (mol/kg) scale ionic activity coefficient of solute, dimensionless. - See Also + See Also: -------- _debye_parameter_activity - Notes + Notes: ------ Activity coefficient is calculated according to: [#]_ @@ -309,7 +308,7 @@ def get_activity_coefficient_guntelberg(ionic_strength, formal_charge=1, tempera Valid for I < 0.1 - References + References: ---------- .. [#] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 103. Wiley Interscience, 1996. @@ -342,16 +341,16 @@ def get_activity_coefficient_davies(ionic_strength, formal_charge=1, temperature temperature : str Quantity, optional String representing the temperature of the solution. Defaults to '25 degC' if not specified. - Returns + Returns: ------- Quantity The mean molal (mol/kg) scale ionic activity coefficient of solute, dimensionless. - See Also + See Also: -------- _debye_parameter_activity - Notes + Notes: ----- Activity coefficient is calculated according to: [#]_ @@ -359,7 +358,7 @@ def get_activity_coefficient_davies(ionic_strength, formal_charge=1, temperature Valid for 0.1 < I < 0.5 - References + References: ---------- .. [#] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 103. Wiley Interscience, 1996. @@ -422,12 +421,12 @@ def get_activity_coefficient_pitzer( coefficient is assigned proper units of kg ** 0.5 / mol ** 0.5 after entry. - Returns + Returns: ------- Quantity The mean molal (mol/kg) scale ionic activity coefficient of solute, dimensionless - Examples + Examples: -------- >>> get_activity_coefficient_pitzer(0.5*unit('mol/kg'),0.5*unit('mol/kg'),1,0.5,-.0181191983,-.4625822071,.4682,.000246063,1,-1,1,1,b=1.2) 0.61915... @@ -453,7 +452,7 @@ def get_activity_coefficient_pitzer( >>> get_activity_coefficient_pitzer(18*unit('mol/kg'),18*unit('mol/kg'),2,0,-0.01709,0.09198,0,0.000419,1,-1,1,1,b=1.2) 0.16241 ... - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -470,7 +469,7 @@ def get_activity_coefficient_pitzer( and Representation with an Ion Interaction (Pitzer) Model. Journal of Chemical & Engineering Data, 55(2), 830-838. doi:10.1021/je900487a - See Also + See Also: -------- _debye_parameter_activity _pitzer_B_MX @@ -553,12 +552,12 @@ def get_apparent_volume_pitzer( coefficient is assigned proper units of kg ** 0.5 / mol ** 0.5 after entry. - Returns + Returns: ------- Quantity The apparent molar volume of the solute, cm ** 3 / mol - Examples + Examples: -------- NOTE: the example below is for comparison with experimental and modeling data presented in the Krumgalz et al reference below. @@ -592,7 +591,7 @@ def get_apparent_volume_pitzer( 0.22595 ... - References + References: ---------- May, P. M., Rowland, D., Hefter, G., & Königsberger, E. (2011). A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25 °C. @@ -603,7 +602,7 @@ def get_apparent_volume_pitzer( Represented by Pitzer's Ion-Interaction Equations. Journal of Physical Chemical Reference Data, 25(2), 663-689. - See Also + See Also: -------- _debye_parameter_volume _pitzer_B_MX @@ -647,7 +646,7 @@ def _pitzer_f1(x): .. math:: f(x) = 2 [ 1- (1+x) \\exp(-x)] / x ^ 2 - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -669,7 +668,7 @@ def _pitzer_f2(x): .. math:: f(x) = -{2 \\over x ^ 2} [ 1 - ({1+x+ x^2 \\over 2}) \\exp(-x)] - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -701,12 +700,12 @@ def _pitzer_B_MX(ionic_strength, alpha1, alpha2, beta0, beta1, beta2): Coefficients for the Pitzer model. These ion-interaction parameters are specific to each salt system. - Returns + Returns: ------- float The B_MX parameter for the Pitzer ion interaction model. - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -715,7 +714,7 @@ def _pitzer_B_MX(ionic_strength, alpha1, alpha2, beta0, beta1, beta2): Kim, H., & Jr, W. F. (1988). Evaluation of Pitzer ion interaction parameters of aqueous electrolytes at 25 degree C. 1. Single salt parameters. Journal of Chemical and Engineering Data, (2), 177-184. - See Also + See Also: -------- _pitzer_f1 @@ -785,12 +784,12 @@ def _pitzer_B_phi(ionic_strength, alpha1, alpha2, beta0, beta1, beta2): Coefficients for the Pitzer model. These ion-interaction parameters are specific to each salt system. - Returns + Returns: ------- float The B^Phi parameter for the Pitzer ion interaction model. - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -878,12 +877,12 @@ def _pitzer_log_gamma( b: number, optional Coefficient. Usually set equal to 1.2 kg ** 0.5 / mol ** 0.5 and considered independent of temperature and pressure - Returns + Returns: ------- float The natural logarithm of the binary activity coefficient calculated by the Pitzer ion interaction model. - References + References: ---------- Kim, H., & Jr, W. F. (1988). Evaluation of Pitzer ion interaction parameters of aqueous electrolytes at 25 degree C. 1. Single salt parameters. @@ -947,12 +946,12 @@ def get_osmotic_coefficient_pitzer( coefficient is assigned proper units of kg ** 0.5 / mol ** 0.5 after entry. - Returns + Returns: ------- Quantity The osmotic coefficient of water, dimensionless - Examples + Examples: -------- Experimental value according to Beyer and Stieger reference is 1.3550 @@ -982,7 +981,7 @@ def get_osmotic_coefficient_pitzer( >>> get_osmotic_coefficient_pitzer(18*unit('mol/kg'),18*unit('mol/kg'),2,0,-0.01709,0.09198,0,0.000419,1,-1,1,1,b=1.2) 0.5556 ... - References + References: ---------- Scharge, T., Munoz, A.G., and Moog, H.C. (2012). Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl-, and SO42- : Cs+. @@ -999,7 +998,7 @@ def get_osmotic_coefficient_pitzer( and Representation with an Ion Interaction (Pitzer) Model. Journal of Chemical & Engineering Data, 55(2), 830-838. doi:10.1021/je900487a - See Also + See Also: -------- _debye_parameter_activity _pitzer_B_MX diff --git a/src/pyEQL/database.py b/src/pyEQL/database.py deleted file mode 100644 index b513b599..00000000 --- a/src/pyEQL/database.py +++ /dev/null @@ -1,271 +0,0 @@ -""" -This module contains classes, functions, and methods for reading input files -and assembling database entries for use by pyEQL. - -By default, pyEQL searches all files in the /database subdirectory for parameters. - -:copyright: 2013-2023 by Ryan S. Kingsbury -:license: LGPL, see LICENSE for more details. - -""" -# for file input/output functions -import os - -# for parameter creation functions -import pyEQL.parameter as pm -from pyEQL.logging_system import logger - - -# Database Management Functions -class Paramsdb: - """ - create a global dictionary to contain a dynamically-generated list of Parameters - for solute species. The dictionary keys are the individual chemical species - formulas. The dictionary's values are a python set object containing all parameters - that apply to the species. - """ - - def __init__(self): - self.parameters_database = {} - - # set the directory containing database files - from pkg_resources import resource_filename - - self.database_dir = [resource_filename("pyEQL", "database")] - - def add_path(self, path): - """ - Add a user-defined directory to the database search path - """ - self.database_dir.append(path) - - def list_path(self): - """ - List all search paths for database files - """ - for path in self.database_dir: - print(path) - - def search_parameters(self, formula): - """Each time a new solute species is created in a solution, this function: - - 1) searches to see whether a list of parameters for the species has already been - compiled from the database - 2) searches all files in the specified database directory(ies) for the species - 3) creates a Parameter object for each value found - 4) compiles these objects into a set - 5) adds the set to a dictionary indexed by species name (formula) - 6) points the new solute object to the dictionary - - formula : str - String representing the chemical formula of the species. - """ - # get the hill_order() and is_valid_formula() methods from the chemistry module - import pyEQL.chemical_formula as chem - - # if the formula is already in the database, then we've already searched - # and compiled parameters, so there is no need to do it again. - if formula in self.parameters_database: - pass - else: - # add an entry to the parameters database - self.parameters_database[formula] = set() - - # search all the files in each database directory - for directory in self.database_dir: - for file in os.listdir(directory): - # reset the line number count - line_num = 0 - - # ignore the template file - if file == "template.tsv": - continue - - # look at only .csv files - if ".tsv" in file: - # open each file - current_file = open(directory + "/" + file, "r") - - # read each line of the file, looking for the formula - try: - for line in current_file: - line_num += 1 - parsed = _parse_line(line) - - try: - # look for keywords in the first column of each file. If found, - # store the entry from the 2nd column - if "Name" in parsed[0]: - param_name = parsed[1][0] - - elif "Description" in parsed[0]: - param_desc = parsed[1][0] - - elif "Unit" in parsed[0]: - if parsed[1] == ["None"] or parsed[1] == []: - param_unit = "dimensionless" - else: - param_unit = parsed[1][0] - - elif "Reference" in parsed[0]: - param_ref = parsed[1][0] - - elif "Temperature" in parsed[0]: - if len(parsed[1]) > 0: - param_temp = parsed[1][0] - - elif "Pressure" in parsed[0]: - if len(parsed[1]) > 0: - param_press = parsed[1][0] - - elif "Ionic Strength" in parsed[0]: - if len(parsed[1]) > 0: - param_ionic = parsed[1][0] - - elif "Comment" in parsed[0]: - if len(parsed[1]) > 0: - param_comment = parsed[1][0] - - # use the hill_order() function to standardize the - # supplied formula. Then standardize the formulas in the - # database and see if they match. - # this allows a database entry for 'MgCl2' to be matched - # even if the user enters 'Mg(Cl)2', for example - elif chem.is_valid_formula(_parse_line(line)[0]): - if chem.hill_order(formula) == chem.hill_order(_parse_line(line)[0]): - # if there are multiple columns, pass the values as a list. - # If a single column, then just pass the value - if len(parsed[1]) > 1: - param_value = parsed[1] - else: - param_value = parsed[1][0] - - # Create a new parameter object - print(param_name, param_value, param_unit) - parameter = pm.Parameter( - param_name, - param_value, - param_unit, - reference=param_ref, - pressure=param_press, - temperature=param_temp, - ionic_strength=param_ionic, - description=param_desc, - comment=param_comment, - ) - - # Add the parameter to the set for this species - self.parameters_database[formula].add(parameter) - - except ValueError: - logger.warning("Error encountered when reading line %s in %s" % (line_num, file)) - continue - - # log a warning if an invalid character prevents reading a line - except UnicodeDecodeError: - logger.warning("Invalid character found when reading %s. File skipped." % file) - - current_file.close() - - def has_parameter(self, formula, name): - """ - Boolean test to determine whether a parameter exists in the database for a given species - """ - # search the available database files if the species is not currently - # in the database - if self.has_species(formula) is False: - self.search_parameters(formula) - - found = False - - try: - for item in self.parameters_database[formula]: - if item.get_name() == name: - found = True - else: - continue - - return found - - except KeyError: - logger.error("Species %s not found in database" % formula) - return None - - def get_parameter(self, formula, name): - """ - Retrieve a parameter from the database - """ - found = False - - try: - for item in self.parameters_database[formula]: - if item.get_name() == name: - found = True - return item - - if found is False: - logger.error(f"Parameter {name} for species {formula} not found in database") - - except KeyError: - logger.error("Species %s not found in database" % formula) - return None - - def add_parameter(self, formula, parameter): - """ - Add a parameter to the database - """ - self.parameters_database[formula].add(parameter) - - def has_species(self, formula): - """ - Boolean test to determine whether a species is present in the database - """ - return formula in self.parameters_database - - def print_database(self, solute=None): - """Function to generate a human-friendly summary of all the database parameters - that are actually used in the simulation - - Parameters - ---------- - solute : str, optional - The chemical formula for a species. If this argument of supplied, the output - will contain only the database entries for this species. Otherwise, - all database entries will be printed. - - """ - if solute is not None: - try: - key = solute - print("Parameters for species %s:" % key) - print("--------------------------\n") - for item in self.parameters_database[key]: - print(item) - except KeyError: - print("Species %s not found in database." % solute) - else: - for key in self.parameters_database: - print("Parameters for species %s:" % key) - print("--------------------------\n") - for item in self.parameters_database[key]: - print(item) - - -def _parse_line(line): - """ - Function to parse lines in a tab-seprated value file format. - - This function accepts a string (a line read from a tab-separated - input file). It removes the newline character and splits the string - at each tab stop, returning a tuple of (first column, the remaining substrings) - in which each list entry corresponds to the contents of one cell in the file. If - there is nothing other than the first column in a given row, the 2nd element - of the tuple is an empty list. - - """ - # remove the newline character - line = line.replace("\n", "") - - # separate the string at every tab stop - ret = line.split("\t") - return (ret[0], ret[1:]) diff --git a/src/pyEQL/database/Erying_viscosity.tsv b/src/pyEQL/database/Erying_viscosity.tsv deleted file mode 100644 index fd42fbc0..00000000 --- a/src/pyEQL/database/Erying_viscosity.tsv +++ /dev/null @@ -1,18 +0,0 @@ -Name: erying_viscosity_coefficients -Description: ao, a1,bo,b1 parameters for the viscosity equation presented in Vasquez-Castillo (2013) -Unit: None -Reference: Vasquez-Castillo, G.; Iglesias-Silva, G. A.; Hall, K. R. An extension of the McAllister model to correlate kinematic viscosity of electrolyte solutions. Fluid Phase Equilib. 2013, 358, 44-49. -Temperature: -Pressure: -Ionic Strength: -Uncertainty: -Uncertainty Type: -Comment: (ao,a1,bo,b1) - -Key: ao a1 bo b1 -KBr 472.872 -18.413 -2.8192 0.38256 -KCl 267.401 -13.852 -2.0463 0.35278 -KI 318.139 -10.847 -2.8577 0.40268 -NaBr 361.081 -13.888 -0.0425 0.19641 -NaCl 374.626 -16.229 0.56609 0.15215 -NaI 401.019 -15.841 -0.4286 0.2268 diff --git a/src/pyEQL/database/Jones_Dole_B.tsv b/src/pyEQL/database/Jones_Dole_B.tsv deleted file mode 100644 index fa01fb2e..00000000 --- a/src/pyEQL/database/Jones_Dole_B.tsv +++ /dev/null @@ -1,32 +0,0 @@ -Name jones_dole_B -Description B' Parameter in the Jones-Dole equation for relative viscosity -Unit dm ** 3 / mol -Reference "B. Tansel, Significance of thermodynamic and physical characteristics on permeation of ions during membrane separation: Hydrated radius, hydration free energy and viscous effects, Sep. Purif. Technol. 86 (2012) 119-126." -Temperature 273 K -Pressure 1 atm -Ionic Strength 0 -Uncertainty -Uncertainty Type -Comment "Average of several values reported in the paper, weighted by the number of references for each" - -Key Value -Ag+ 0.143 -Al+3 0.670 -Ca+2 0.2893 -Cs+ -0.045 -Fe+2 0.520 -Li+ 0.1495 -K+ -0.0077 -Mg+2 0.385 -NH4+ -0.0075 -Na+ 0.0855 -Ni+2 0.510 -Zn+2 0.429 -Br- -0.0326 -Cl- -0.006 -CLO4- -0.0585 -F- 0.1023 -I- -0.0697 -NO3- -0.0455 -PO4-3 0.486 -SO4-2 0.2066 diff --git a/src/pyEQL/database/Jones_Dole_B_inorganic_Jenkins.tsv b/src/pyEQL/database/Jones_Dole_B_inorganic_Jenkins.tsv deleted file mode 100644 index 73ed6eb2..00000000 --- a/src/pyEQL/database/Jones_Dole_B_inorganic_Jenkins.tsv +++ /dev/null @@ -1,75 +0,0 @@ -Name jones_dole_B -Description 'B' Parameter in the Jones-Dole equation for relative viscosity -Unit dm ** 3 / mol -Reference "H.D.B. Jenkins, Y. Marcus, Viscosity B Coefficients of Ions in Solution, Chem. Rev. 95 (1995) 2695–2724." -Temperature 298 K -Pressure 1 atm -Ionic Strength 0 -Uncertainty -Uncertainty Type -Comment "Includes only the selected values summarized from review of other literature" - -Key Value -H+ 0.068 -Li+ 0.146 -Na+ 0.085 -K+ -0.009 -Rb+ -0.033 -Cs+ -0.047 -Ag+ 0.090 -Tl+ -0.036 -NH4+ -0.008 -Mg+2 0.385 -Ca+2 0.284 -Sr+2 0.261 -Ba+2 0.261 -Mn+2 0.388 -Fe+2 0.412 -Co+2 0.372 -Ni+2 0.379 -Cu+2 0.376 -Zn+2 0.369 -Cd+2 0.321 -Pb+2 0.228 -Al+3 0.744 -Fe+3 0.690 -Cr+3 0.737 -La+3 0.576 -Ce+3 0.570 -Pr+3 0.581 -Nd+3 0.576 -Sm+3 0.599 -Eu+3 0.618 -Gd+3 0.640 -Tb+3 0.647 -Dy+3 0.656 -Ho+3 0.667 -Er+3 0.657 -Tm+3 0.672 -Yb+3 0.665 -Lu+3 0.675 -Th+4 0.852 -F- 0.107 -Cl- -0.005 -Br- -0.033 -I- -0.073 -OH- 0.122 -CN- -0.024 -N3- -0.018 -SCN- 0.022 -ClO3- -0.022 -BrO3- 0.009 -IO3- 0.140 -NO3- -0.043 -CLO4- -0.058 -MnO4- -0.057 -ReO4- -0.055 -Ag(CN)2- -0.038 -Au(CN)2- -0.040 -CO3-2 0.294 -SO3-2 0.282 -SO4-2 0.206 -CrO4-2 0.165 -Fe(CN)6-3 0.129 -Co(CN)6-3 0.146 -Fe(CN)6-4 0.342 diff --git a/src/pyEQL/database/LICENSE b/src/pyEQL/database/LICENSE deleted file mode 100644 index 41985138..00000000 --- a/src/pyEQL/database/LICENSE +++ /dev/null @@ -1,4 +0,0 @@ -Data included in pyEQL's databases (this directory) is used with -permission of the authors. If you wish to redistribute these databases -as part of a derived work, you are advised to contact the authors or -publishers for copyright information. diff --git a/src/pyEQL/database/dielectric_parameter.tsv b/src/pyEQL/database/dielectric_parameter.tsv deleted file mode 100644 index 4b33af0c..00000000 --- a/src/pyEQL/database/dielectric_parameter.tsv +++ /dev/null @@ -1,30 +0,0 @@ -Name dielectric_parameter_water -Description Dielectric fit parameter alpha for ions in water -Unit -Reference A. Zuber, L. Cardozo-Filho, V.F. Cabral, R.F. Checoni, M. Castier, An empirical equation for the dielectric constant in aqueous and nonaqueous electrolyte mixtures, Fluid Phase Equilib. 376 (2014) 116-123. -Temperature -Pressure -Ionic Strength -Uncertainty -Uncertainty Type -Comment "Independent of temperature, pressure, ionic strength" - -Key Value -Al+3 2.87 -Ba+2 0.75 -Br- 7.31 -Ca+2 -0.53 -Cl- 6.8 -CLO4- 8.48 -Cs+ 2.23 -F- 5.88 -H+ 9.55 -I- 7.65 -K+ 2.43 -Li+ 6.59 -Mg+2 6.69 -Na+ 3.62 -NO3- 6.75 -OH- 13.96 -Rb+ 2.08 -SO4-2 -0.66 diff --git a/src/pyEQL/database/diffusion_coefficient.json b/src/pyEQL/database/diffusion_coefficient.json deleted file mode 100644 index 4a399e3c..00000000 --- a/src/pyEQL/database/diffusion_coefficient.json +++ /dev/null @@ -1,418 +0,0 @@ -[ - { - "Formula": "Ag+", - "Value": "0.00001648" - }, - { - "Formula": "Al+3", - "Value": "0.00000541" - }, - { - "Formula": "Ba+2", - "Value": "0.00000847" - }, - { - "Formula": "Be+2", - "Value": "0.00000599" - }, - { - "Formula": "Ca+2", - "Value": "0.00000792" - }, - { - "Formula": "Cd+2", - "Value": "0.00000719" - }, - { - "Formula": "Ce+3", - "Value": "0.0000062" - }, - { - "Formula": "Co+2", - "Value": "0.00000732" - }, - { - "Formula": "Cr+3", - "Value": "0.00000595" - }, - { - "Formula": "Cs+", - "Value": "0.00002056" - }, - { - "Formula": "Cu+2", - "Value": "0.00000714" - }, - { - "Formula": "Dy+3", - "Value": "0.00000582" - }, - { - "Formula": "Er+3", - "Value": "0.00000585" - }, - { - "Formula": "Eu+3", - "Value": "0.00000602" - }, - { - "Formula": "Fe+2", - "Value": "0.00000719" - }, - { - "Formula": "Fe+3", - "Value": "0.00000604" - }, - { - "Formula": "Gd+3", - "Value": "0.00000597" - }, - { - "Formula": "H+", - "Value": "0.00009311" - }, - { - "Formula": "Hg+2", - "Value": "0.00000847" - }, - { - "Formula": "Ho+3", - "Value": "0.00000589" - }, - { - "Formula": "K+", - "Value": "0.00001957" - }, - { - "Formula": "La+3", - "Value": "0.00000619" - }, - { - "Formula": "Li+", - "Value": "0.00001029" - }, - { - "Formula": "Mg+2", - "Value": "0.00000706" - }, - { - "Formula": "Mn+2", - "Value": "0.00000712" - }, - { - "Formula": "NH4+", - "Value": "0.00001957" - }, - { - "Formula": "N2H5+", - "Value": "0.00001571" - }, - { - "Formula": "Na+", - "Value": "0.00001334" - }, - { - "Formula": "Nd+3", - "Value": "0.00000616" - }, - { - "Formula": "Ni+2", - "Value": "0.00000661" - }, - { - "Formula": "Pb+2", - "Value": "0.00000945" - }, - { - "Formula": "Pr+3", - "Value": "0.00000617" - }, - { - "Formula": "Ra+2", - "Value": "0.00000889" - }, - { - "Formula": "Rb+", - "Value": "0.00002072" - }, - { - "Formula": "Sc+3", - "Value": "0.00000574" - }, - { - "Formula": "Sm+3", - "Value": "0.00000608" - }, - { - "Formula": "Sr+2", - "Value": "0.00000791" - }, - { - "Formula": "Tl+", - "Value": "0.00001989" - }, - { - "Formula": "Tm+3", - "Value": "0.00000581" - }, - { - "Formula": "UO2+2", - "Value": "0.00000426" - }, - { - "Formula": "Y+3", - "Value": "0.0000055" - }, - { - "Formula": "Yb+3", - "Value": "0.00000582" - }, - { - "Formula": "Zn+2", - "Value": "0.00000703" - }, - { - "Formula": "Au(CN)2-", - "Value": "0.00001331" - }, - { - "Formula": "Au(CN)4-", - "Value": "0.00000959" - }, - { - "Formula": "B(C6H5)4-", - "Value": "0.00000559" - }, - { - "Formula": "Br-", - "Value": "0.0000208" - }, - { - "Formula": "Br3-", - "Value": "0.00001145" - }, - { - "Formula": "BrO3-", - "Value": "0.00001483" - }, - { - "Formula": "CN-", - "Value": "0.00002077" - }, - { - "Formula": "CNO-", - "Value": "0.0000172" - }, - { - "Formula": "CO3-2", - "Value": "0.00000923" - }, - { - "Formula": "Cl-", - "Value": "0.00002032" - }, - { - "Formula": "CLO2-", - "Value": "0.00001385" - }, - { - "Formula": "CLO3-", - "Value": "0.0000172" - }, - { - "Formula": "CLO4-", - "Value": "0.00001792" - }, - { - "Formula": "Co(CN)6-3", - "Value": "0.00000878" - }, - { - "Formula": "CrO4-2", - "Value": "0.00001132" - }, - { - "Formula": "F-", - "Value": "0.00001475" - }, - { - "Formula": "Fe(CN)6-4", - "Value": "0.00000735" - }, - { - "Formula": "Fe(CN)6-3", - "Value": "0.00000896" - }, - { - "Formula": "H2ASO4-", - "Value": "0.00000905" - }, - { - "Formula": "HCO3-", - "Value": "0.00001185" - }, - { - "Formula": "HF2-", - "Value": "0.00001997" - }, - { - "Formula": "HPO4-2", - "Value": "0.00000759" - }, - { - "Formula": "H2PO4-", - "Value": "0.00000959" - }, - { - "Formula": "H2PO2-", - "Value": "0.00001225" - }, - { - "Formula": "HS-", - "Value": "0.00001731" - }, - { - "Formula": "HSO3-", - "Value": "0.00001545" - }, - { - "Formula": "HSO4-", - "Value": "0.00001385" - }, - { - "Formula": "H2SbO4-", - "Value": "0.00000825" - }, - { - "Formula": "I-", - "Value": "0.00002045" - }, - { - "Formula": "IO3-", - "Value": "0.00001078" - }, - { - "Formula": "IO4-", - "Value": "0.00001451" - }, - { - "Formula": "MnO4-", - "Value": "0.00001632" - }, - { - "Formula": "MoO4-2", - "Value": "0.00001984" - }, - { - "Formula": "N(CN)2-", - "Value": "0.00001451" - }, - { - "Formula": "NO2-", - "Value": "0.00001912" - }, - { - "Formula": "NO3-", - "Value": "0.00001902" - }, - { - "Formula": "NH2SO3-", - "Value": "0.00001286" - }, - { - "Formula": "N3-", - "Value": "0.00001837" - }, - { - "Formula": "OCN-", - "Value": "0.0000172" - }, - { - "Formula": "OH-", - "Value": "0.00005273" - }, - { - "Formula": "PF6-", - "Value": "0.00001515" - }, - { - "Formula": "PO3F-2", - "Value": "0.00000843" - }, - { - "Formula": "PO4-3", - "Value": "0.00000824" - }, - { - "Formula": "P2O7-4", - "Value": "0.00000639" - }, - { - "Formula": "P3O9-3", - "Value": "0.00000742" - }, - { - "Formula": "P3O10-5", - "Value": "0.00000581" - }, - { - "Formula": "ReO4-", - "Value": "0.00001462" - }, - { - "Formula": "SCN-", - "Value": "0.00001758" - }, - { - "Formula": "SO3-2", - "Value": "0.00000959" - }, - { - "Formula": "SO4-2", - "Value": "0.00001065" - }, - { - "Formula": "S2O3-2", - "Value": "0.00001132" - }, - { - "Formula": "S2O4-2", - "Value": "0.00000885" - }, - { - "Formula": "S2O6-2", - "Value": "0.00001238" - }, - { - "Formula": "S2O8-2", - "Value": "0.00001145" - }, - { - "Formula": "Sb(OH)6-", - "Value": "0.00000849" - }, - { - "Formula": "SeCN-", - "Value": "0.00001723" - }, - { - "Formula": "SeO4-", - "Value": "0.00001008" - }, - { - "Formula": "WO4-2", - "Value": "0.00000919" - }, - { - "Formula": "HCO2-", - "Value": "0.00001454" - }, - { - "Formula": "CH3COO-", - "Value": "0.00001089" - }, - { - "Formula": "C6H5O7-3", - "Value": "0.00000623" - } - ] diff --git a/src/pyEQL/database/diffusion_coefficient.tsv b/src/pyEQL/database/diffusion_coefficient.tsv deleted file mode 100644 index 8875541a..00000000 --- a/src/pyEQL/database/diffusion_coefficient.tsv +++ /dev/null @@ -1,116 +0,0 @@ -Name diffusion_coefficient -Description Diffusion Coefficient -Unit cm ** 2 / s -Reference CRC Handbook of Chemistry and Physics, 92nd Ed., pp. 5-77 to 5-79 -Temperature 25 degC -Pressure 1 atm -Ionic Strength 0 -Uncertainty -Uncertainty Type -Comment For most ions, increases 2-3% per degree above 25C - -Key Value -Ag+ 0.00001648 -Al+3 0.00000541 -Ba+2 0.00000847 -Be+2 0.00000599 -Ca+2 0.00000792 -Cd+2 0.00000719 -Ce+3 0.0000062 -Co+2 0.00000732 -Cr+3 0.00000595 -Cs+ 0.00002056 -Cu+2 0.00000714 -Dy+3 0.00000582 -Er+3 0.00000585 -Eu+3 0.00000602 -Fe+2 0.00000719 -Fe+3 0.00000604 -Gd+3 0.00000597 -H+ 0.00009311 -Hg+2 0.00000847 -Ho+3 0.00000589 -K+ 0.00001957 -La+3 0.00000619 -Li+ 0.00001029 -Mg+2 0.00000706 -Mn+2 0.00000712 -NH4+ 0.00001957 -N2H5+ 0.00001571 -Na+ 0.00001334 -Nd+3 0.00000616 -Ni+2 0.00000661 -Pb+2 0.00000945 -Pr+3 0.00000617 -Ra+2 0.00000889 -Rb+ 0.00002072 -Sc+3 0.00000574 -Sm+3 0.00000608 -Sr+2 0.00000791 -Tl+ 0.00001989 -Tm+3 0.00000581 -UO2+2 0.00000426 -Y+3 0.0000055 -Yb+3 0.00000582 -Zn+2 0.00000703 -Au(CN)2- 0.00001331 -Au(CN)4- 0.00000959 -B(C6H5)4- 0.00000559 -Br- 0.0000208 -Br3- 0.00001145 -BrO3- 0.00001483 -CN- 0.00002077 -CNO- 0.0000172 -CO3-2 0.00000923 -Cl- 0.00002032 -CLO2- 0.00001385 -CLO3- 0.0000172 -CLO4- 0.00001792 -Co(CN)6-3 0.00000878 -CrO4-2 0.00001132 -F- 0.00001475 -Fe(CN)6-4 0.00000735 -Fe(CN)6-3 0.00000896 -H2ASO4- 0.00000905 -HCO3- 0.00001185 -HF2- 0.00001997 -HPO4-2 0.00000759 -H2PO4- 0.00000959 -H2PO2- 0.00001225 -HS- 0.00001731 -HSO3- 0.00001545 -HSO4- 0.00001385 -H2SbO4- 0.00000825 -I- 0.00002045 -IO3- 0.00001078 -IO4- 0.00001451 -MnO4- 0.00001632 -MoO4-2 0.00001984 -N(CN)2- 0.00001451 -NO2- 0.00001912 -NO3- 0.00001902 -NH2SO3- 0.00001286 -N3- 0.00001837 -OCN- 0.0000172 -OH- 0.00005273 -PF6- 0.00001515 -PO3F-2 0.00000843 -PO4-3 0.00000824 -P2O7-4 0.00000639 -P3O9-3 0.00000742 -P3O10-5 0.00000581 -ReO4- 0.00001462 -SCN- 0.00001758 -SO3-2 0.00000959 -SO4-2 0.00001065 -S2O3-2 0.00001132 -S2O4-2 0.00000885 -S2O6-2 0.00001238 -S2O8-2 0.00001145 -Sb(OH)6- 0.00000849 -SeCN- 0.00001723 -SeO4- 0.00001008 -WO4-2 0.00000919 -HCO2- 0.00001454 -CH3COO- 0.00001089 -C6H5O7-3 0.00000623 diff --git a/src/pyEQL/database/hydrated_radius.tsv b/src/pyEQL/database/hydrated_radius.tsv deleted file mode 100644 index 9c9855a2..00000000 --- a/src/pyEQL/database/hydrated_radius.tsv +++ /dev/null @@ -1,35 +0,0 @@ -Name hydrated_radius -Description Hydrated radius -Unit nm -Reference B. Tansel, Significance of thermodynamic and physical characteristics on permeation of ions during membrane separation: Hydrated radius, hydration free energy and viscous effects, Sep. Purif. Technol. 86 (2012) 119-126. -Temperature -Pressure 1 atm -Ionic Strength 0 -Uncertainty -Uncertainty Type -Comment Average of several values reported in the paper - -Key Value -Ag+ 0.212 -Al+3 0.48 -Ca+2 0.416 -Cd+2 0.426 -Cs+ 0.329 -Cu+2 0.419 -Fe+2 0.43 -Fe+3 0.48 -Li+ 0.361 -K+ 0.2598 -Mg+2 0.407 -NH4+ 0.331 -Na+ 0.323 -Ni+2 0.404 -Zn+2 0.417 -Br- 0.33 -Cl- 0.3293 -CLO4- 0.338 -F- 0.351 -I- 0.3 -NO3- 0.3375 -PO4-3 0.339 -SO4-2 0.339 diff --git a/src/pyEQL/database/ionic_radius.tsv b/src/pyEQL/database/ionic_radius.tsv deleted file mode 100644 index 78a5bb93..00000000 --- a/src/pyEQL/database/ionic_radius.tsv +++ /dev/null @@ -1,35 +0,0 @@ -Name ionic_radius -Description Ionic (crystal) radius -Unit nm -Reference B. Tansel, Significance of thermodynamic and physical characteristics on permeation of ions during membrane separation: Hydrated radius, hydration free energy and viscous effects, Sep. Purif. Technol. 86 (2012) 119-126. -Temperature -Pressure 1 atm -Ionic Strength 0 -Uncertainty -Uncertainty Type -Comment Average of several values reported in the paper, weighted by the number of references for each - -Key Value -Ag+ 0.13 -Al+3 0.0605 -Ca+2 0.1088 -Cd+2 0.105 -Cs+ 0.1775 -Cu+2 0.074 -Fe+2 0.0763 -Fe+3 0.064 -Li+ 0.0835 -K+ 0.1428 -Mg+2 0.0678 -NH4+ 0.1523 -Na+ 0.0291 -Ni+2 0.0695 -Zn+2 0.074 -Br- 0.189 -Cl- 0.1791 -CLO4- 0.231 -F- 0.124 -I- 0.2127 -NO3- 0.189 -PO4-3 0.233 -SO4-2 0.245 diff --git a/src/pyEQL/database/partial_molar_volume.json b/src/pyEQL/database/partial_molar_volume.json deleted file mode 100644 index ddee18e6..00000000 --- a/src/pyEQL/database/partial_molar_volume.json +++ /dev/null @@ -1,42 +0,0 @@ -[ - { - "Formula:": "H+", - "Value:": "-3.8" - }, - { - "Formula:": "Na+", - "Value:": "-5" - }, - { - "Formula:": "K+", - "Value:": "5.2" - }, - { - "Formula:": "NH4+", - "Value:": "14.6" - }, - { - "Formula:": "OH-", - "Value:": "-0.2" - }, - { - "Formula:": "Cl-", - "Value:": "21.6" - }, - { - "Formula:": "Br-", - "Value:": "28.5" - }, - { - "Formula:": "I-", - "Value:": "40" - }, - { - "Formula:": "HCO3-", - "Value:": "27.2" - }, - { - "Formula:": "CO3-2", - "Value:": "3.3" - } - ] diff --git a/src/pyEQL/database/partial_molar_volume.tsv b/src/pyEQL/database/partial_molar_volume.tsv deleted file mode 100644 index ca513999..00000000 --- a/src/pyEQL/database/partial_molar_volume.tsv +++ /dev/null @@ -1,22 +0,0 @@ -Name: partial_molar_volume -Description: Partial molar volume -Unit: cm ** 3 / mol -Reference: "Durchschlag, H., Zipper, P., 1994. ""Calculation of the Partial Molal Volume of Organic Compounds and Polymers."" Progress in Colloid & Polymer Science (94), 20-39." -Temperature: 25 degC -Pressure: 1 atm -Ionic Strength: 0 -Uncertainty: -Uncertainty Type: -Comment: correction factor 5e-4 cm3/g-K - -Key: Value: -H+ -3.8 -Na+ -5 -K+ 5.2 -NH4+ 14.6 -OH- -0.2 -Cl- 21.6 -Br- 28.5 -I- 40 -HCO3- 27.2 -CO3-2 3.3 diff --git a/src/pyEQL/database/pitzer_activity.json b/src/pyEQL/database/pitzer_activity.json deleted file mode 100644 index 8157cd5b..00000000 --- a/src/pyEQL/database/pitzer_activity.json +++ /dev/null @@ -1,1258 +0,0 @@ -[ - { - "Formula:": "Al2(SO4)3", - "Beta0": "0.822", - "Beta1": "21.12", - "Beta2": "-4813", - "Cphi": "-0.0799", - "Max_C": "1.1" - }, - { - "Formula:": "NH4Br", - "Beta0": "0.05921", - "Beta1": "0.2153", - "Beta2": "0", - "Cphi": "-0.00379", - "Max_C": "7.5" - }, - { - "Formula:": "NH4Cl", - "Beta0": "0.05094", - "Beta1": "0.2068", - "Beta2": "0", - "Cphi": "-0.00285", - "Max_C": "7.405" - }, - { - "Formula:": "(NH4)2HPO4", - "Beta0": "-0.04263", - "Beta1": "-0.6787", - "Beta2": "0", - "Cphi": "0.005162", - "Max_C": "3.107" - }, - { - "Formula:": "NH4I", - "Beta0": "0.05671", - "Beta1": "0.2893", - "Beta2": "0", - "Cphi": "-0.00311", - "Max_C": "7.5" - }, - { - "Formula:": "NH4NO3", - "Beta0": "-0.01709", - "Beta1": "0.09198", - "Beta2": "0", - "Cphi": "0.000419", - "Max_C": "20" - }, - { - "Formula:": "NH4ClO4", - "Beta0": "0.005579", - "Beta1": "-0.1015", - "Beta2": "0", - "Cphi": "-0.00635", - "Max_C": "2.1" - }, - { - "Formula:": "(NH4)2SO4", - "Beta0": "0.04211", - "Beta1": "0.582", - "Beta2": "0", - "Cphi": "-0.00134", - "Max_C": "5.5" - }, - { - "Formula:": "Ba(CH3COO)2", - "Beta0": "0.2437", - "Beta1": "1.093", - "Beta2": "0", - "Cphi": "-0.03794", - "Max_C": "3.5" - }, - { - "Formula:": "BaBr2", - "Beta0": "0.316", - "Beta1": "1.529", - "Beta2": "0", - "Cphi": "-0.01638", - "Max_C": "2.321" - }, - { - "Formula:": "BaCl2", - "Beta0": "0.2891", - "Beta1": "1.217", - "Beta2": "0", - "Cphi": "-0.02987", - "Max_C": "1.8" - }, - { - "Formula:": "BaI2", - "Beta0": "0.4008", - "Beta1": "1.881", - "Beta2": "0", - "Cphi": "-0.00843", - "Max_C": "2" - }, - { - "Formula:": "Ba(NO3)2", - "Beta0": "-0.06464", - "Beta1": "0.8598", - "Beta2": "0", - "Cphi": "0.04046", - "Max_C": "0.4" - }, - { - "Formula:": "Ba(ClO4)2", - "Beta0": "0.3309", - "Beta1": "1.729", - "Beta2": "0", - "Cphi": "-0.01883", - "Max_C": "3.5" - }, - { - "Formula:": "BeSO4", - "Beta0": "0.3162", - "Beta1": "2.867", - "Beta2": "-58.93", - "Cphi": "0.006172", - "Max_C": "4" - }, - { - "Formula:": "Cd(NO3)2", - "Beta0": "0.2833", - "Beta1": "1.665", - "Beta2": "0", - "Cphi": "-0.02426", - "Max_C": "3" - }, - { - "Formula:": "Cd(NO2)2", - "Beta0": "-0.02389", - "Beta1": "-1.511", - "Beta2": "0", - "Cphi": "0.007885", - "Max_C": "5" - }, - { - "Formula:": "Cd(ClO4)2", - "Beta0": "0.3796", - "Beta1": "2.113", - "Beta2": "0", - "Cphi": "0.02515", - "Max_C": "1.928" - }, - { - "Formula:": "CdSO4", - "Beta0": "0.2072", - "Beta1": "2.564", - "Beta2": "-45.05", - "Cphi": "0.01071", - "Max_C": "3.5" - }, - { - "Formula:": "CsCH3COO", - "Beta0": "0.1674", - "Beta1": "0.3399", - "Beta2": "0", - "Cphi": "-0.00671", - "Max_C": "3.5" - }, - { - "Formula:": "CsBr", - "Beta0": "0.02187", - "Beta1": "0.07237", - "Beta2": "0", - "Cphi": "0.001244", - "Max_C": "5" - }, - { - "Formula:": "CsCl", - "Beta0": "0.03745", - "Beta1": "0.02709", - "Beta2": "0", - "Cphi": "-0.00103", - "Max_C": "11" - }, - { - "Formula:": "CsF", - "Beta0": "0.1237", - "Beta1": "0.324", - "Beta2": "0", - "Cphi": "-0.00305", - "Max_C": "3.5" - }, - { - "Formula:": "CsOH", - "Beta0": "0.1277", - "Beta1": "0.4146", - "Beta2": "0", - "Cphi": "0.00615", - "Max_C": "5" - }, - { - "Formula:": "CsI", - "Beta0": "0.02164", - "Beta1": "0.04627", - "Beta2": "0", - "Cphi": "-0.00287", - "Max_C": "3" - }, - { - "Formula:": "CsNO3", - "Beta0": "-0.1024", - "Beta1": "0.01885", - "Beta2": "0", - "Cphi": "0.0133", - "Max_C": "1.5" - }, - { - "Formula:": "CsNO2", - "Beta0": "0.03058", - "Beta1": "0.1855", - "Beta2": "0", - "Cphi": "-0.00233", - "Max_C": "7" - }, - { - "Formula:": "Cs2SO4", - "Beta0": "0.1009", - "Beta1": "0.9094", - "Beta2": "0", - "Cphi": "-0.0087", - "Max_C": "4" - }, - { - "Formula:": "CaBr2", - "Beta0": "0.3409", - "Beta1": "1.928", - "Beta2": "0", - "Cphi": "0.01034", - "Max_C": "6" - }, - { - "Formula:": "CaCl2", - "Beta0": "0.31", - "Beta1": "1.618", - "Beta2": "0", - "Cphi": "-0.00125", - "Max_C": "5" - }, - { - "Formula:": "CaI2", - "Beta0": "0.4301", - "Beta1": "1.878", - "Beta2": "0", - "Cphi": "0.001749", - "Max_C": "2" - }, - { - "Formula:": "Ca(NO3)2", - "Beta0": "0.1683", - "Beta1": "1.65", - "Beta2": "0", - "Cphi": "-0.00687", - "Max_C": "6" - }, - { - "Formula:": "Ca(ClO4)2", - "Beta0": "0.4638", - "Beta1": "1.716", - "Beta2": "0", - "Cphi": "-0.00706", - "Max_C": "6" - }, - { - "Formula:": "CeCl3", - "Beta0": "0.6005", - "Beta1": "4.91", - "Beta2": "0", - "Cphi": "-0.02619", - "Max_C": "2" - }, - { - "Formula:": "CrCl3", - "Beta0": "0.7592", - "Beta1": "4.752", - "Beta2": "0", - "Cphi": "-0.05713", - "Max_C": "1.2" - }, - { - "Formula:": "Cr(NO3)3", - "Beta0": "0.7161", - "Beta1": "4.631", - "Beta2": "0", - "Cphi": "-0.06384", - "Max_C": "1.4" - }, - { - "Formula:": "CoBr2", - "Beta0": "0.4667", - "Beta1": "1.424", - "Beta2": "0", - "Cphi": "-0.01411", - "Max_C": "5" - }, - { - "Formula:": "CoCl2", - "Beta0": "0.3765", - "Beta1": "1.416", - "Beta2": "0", - "Cphi": "-0.01886", - "Max_C": "4" - }, - { - "Formula:": "CoI2", - "Beta0": "0.5162", - "Beta1": "1.737", - "Beta2": "0", - "Cphi": "-0.00166", - "Max_C": "4" - }, - { - "Formula:": "Co(NO3)2", - "Beta0": "0.3103", - "Beta1": "1.673", - "Beta2": "0", - "Cphi": "-0.00736", - "Max_C": "5" - }, - { - "Formula:": "CuCl2", - "Beta0": "0.277", - "Beta1": "1.496", - "Beta2": "0", - "Cphi": "-0.02806", - "Max_C": "3.75" - }, - { - "Formula:": "Cu(NO3)2", - "Beta0": "0.281", - "Beta1": "1.683", - "Beta2": "0", - "Cphi": "-0.00845", - "Max_C": "7.84" - }, - { - "Formula:": "CuSO4", - "Beta0": "0.2281", - "Beta1": "2.505", - "Beta2": "-50.28", - "Cphi": "0.005787", - "Max_C": "1.42" - }, - { - "Formula:": "EuCl3", - "Beta0": "0.6048", - "Beta1": "5.322", - "Beta2": "0", - "Cphi": "-0.01999", - "Max_C": "3.584" - }, - { - "Formula:": "Eu(NO3)3", - "Beta0": "0.4777", - "Beta1": "4.706", - "Beta2": "0", - "Cphi": "-0.04847", - "Max_C": "2" - }, - { - "Formula:": "GdCl3", - "Beta0": "0.6129", - "Beta1": "5.359", - "Beta2": "0", - "Cphi": "-0.0197", - "Max_C": "3.59" - }, - { - "Formula:": "HI", - "Beta0": "0.2242", - "Beta1": "0.4685", - "Beta2": "0", - "Cphi": "0.004286", - "Max_C": "7" - }, - { - "Formula:": "HBr", - "Beta0": "0.2093", - "Beta1": "0.3401", - "Beta2": "0", - "Cphi": "0.001364", - "Max_C": "6" - }, - { - "Formula:": "HCl", - "Beta0": "0.1876", - "Beta1": "0.2501", - "Beta2": "0", - "Cphi": "-0.00154", - "Max_C": "10.5" - }, - { - "Formula:": "FeCl2", - "Beta0": "0.3516", - "Beta1": "1.432", - "Beta2": "0", - "Cphi": "-0.0156", - "Max_C": "2.05" - }, - { - "Formula:": "FeCl3", - "Beta0": "0.5516", - "Beta1": "5.488", - "Beta2": "0", - "Cphi": "-0.06453", - "Max_C": "1.8" - }, - { - "Formula:": "LaCl3", - "Beta0": "0.593", - "Beta1": "5.277", - "Beta2": "0", - "Cphi": "-0.02434", - "Max_C": "3.894" - }, - { - "Formula:": "La(NO3)3", - "Beta0": "0.4915", - "Beta1": "4.99", - "Beta2": "0", - "Cphi": "-0.0747", - "Max_C": "1.555" - }, - { - "Formula:": "Pb(NO3)2", - "Beta0": "-0.0058", - "Beta1": "-0.1669", - "Beta2": "0", - "Cphi": "-0.00522", - "Max_C": "2" - }, - { - "Formula:": "Pb(ClO4)2", - "Beta0": "0.3328", - "Beta1": "1.658", - "Beta2": "0", - "Cphi": "-0.00885", - "Max_C": "12.58" - }, - { - "Formula:": "LiCH3COO", - "Beta0": "0.1081", - "Beta1": "0.257", - "Beta2": "0", - "Cphi": "-0.0042", - "Max_C": "4" - }, - { - "Formula:": "LiBr", - "Beta0": "0.1842", - "Beta1": "0.2363", - "Beta2": "0", - "Cphi": "0.003333", - "Max_C": "11" - }, - { - "Formula:": "LiCl", - "Beta0": "0.1516", - "Beta1": "0.2975", - "Beta2": "0", - "Cphi": "0.003227", - "Max_C": "8.5" - }, - { - "Formula:": "LiOH", - "Beta0": "0.04217", - "Beta1": "-0.08799", - "Beta2": "0", - "Cphi": "-0.00065", - "Max_C": "5" - }, - { - "Formula:": "LiI", - "Beta0": "0.1903", - "Beta1": "0.478", - "Beta2": "0", - "Cphi": "0.00554", - "Max_C": "3" - }, - { - "Formula:": "LiNO3", - "Beta0": "0.1343", - "Beta1": "0.3339", - "Beta2": "0", - "Cphi": "-0.00433", - "Max_C": "14" - }, - { - "Formula:": "LiNO2", - "Beta0": "0.1283", - "Beta1": "0.382", - "Beta2": "0", - "Cphi": "-0.00447", - "Max_C": "9" - }, - { - "Formula:": "LiClO4", - "Beta0": "0.1966", - "Beta1": "0.4182", - "Beta2": "0", - "Cphi": "0.000636", - "Max_C": "4.5" - }, - { - "Formula:": "Li2SO4", - "Beta0": "0.1408", - "Beta1": "1.184", - "Beta2": "0", - "Cphi": "-0.0051", - "Max_C": "3.165" - }, - { - "Formula:": "Mg(CH3COO)2", - "Beta0": "0.21", - "Beta1": "0.9347", - "Beta2": "0", - "Cphi": "-0.01332", - "Max_C": "4" - }, - { - "Formula:": "MgBr2", - "Beta0": "0.4368", - "Beta1": "1.73", - "Beta2": "0", - "Cphi": "0.002432", - "Max_C": "5.61" - }, - { - "Formula:": "MgCl2", - "Beta0": "0.3553", - "Beta1": "1.644", - "Beta2": "0", - "Cphi": "0.005098", - "Max_C": "5.925" - }, - { - "Formula:": "MgI2", - "Beta0": "0.4944", - "Beta1": "1.834", - "Beta2": "0", - "Cphi": "0.00733", - "Max_C": "5.01" - }, - { - "Formula:": "Mg(NO3)2", - "Beta0": "0.3405", - "Beta1": "1.672", - "Beta2": "0", - "Cphi": "-0.00901", - "Max_C": "4" - }, - { - "Formula:": "Mg(ClO4)2", - "Beta0": "0.4956", - "Beta1": "2.097", - "Beta2": "0", - "Cphi": "0.009471", - "Max_C": "4" - }, - { - "Formula:": "MgSO4", - "Beta0": "0.2153", - "Beta1": "3.29", - "Beta2": "-40.15", - "Cphi": "0.02794", - "Max_C": "3.618" - }, - { - "Formula:": "MnCl2", - "Beta0": "0.3268", - "Beta1": "1.524", - "Beta2": "0", - "Cphi": "-0.02109", - "Max_C": "5" - }, - { - "Formula:": "MnSO4", - "Beta0": "0.2139", - "Beta1": "2.875", - "Beta2": "-52.32", - "Cphi": "0.01497", - "Max_C": "4.966" - }, - { - "Formula:": "NdCl3", - "Beta0": "0.5877", - "Beta1": "5.206", - "Beta2": "0", - "Cphi": "-0.01969", - "Max_C": "2.4" - }, - { - "Formula:": "Nd(NO3)3", - "Beta0": "0.4434", - "Beta1": "4.915", - "Beta2": "0", - "Cphi": "-0.04366", - "Max_C": "2.4" - }, - { - "Formula:": "NiCl2", - "Beta0": "0.3692", - "Beta1": "1.441", - "Beta2": "0", - "Cphi": "-0.01109", - "Max_C": "4" - }, - { - "Formula:": "Ni(NO3)2", - "Beta0": "0.315", - "Beta1": "2.195", - "Beta2": "0", - "Cphi": "-0.0049", - "Max_C": "5.51" - }, - { - "Formula:": "NiSO4", - "Beta0": "0.1594", - "Beta1": "2.944", - "Beta2": "-50.94", - "Cphi": "0.04078", - "Max_C": "2.5" - }, - { - "Formula:": "HNO3", - "Beta0": "0.111", - "Beta1": "0.3805", - "Beta2": "0", - "Cphi": "-0.00424", - "Max_C": "11" - }, - { - "Formula:": "HClO4", - "Beta0": "0.1813", - "Beta1": "0.276", - "Beta2": "0", - "Cphi": "0.006718", - "Max_C": "8" - }, - { - "Formula:": "KCH3COO", - "Beta0": "0.1556", - "Beta1": "0.3328", - "Beta2": "0", - "Cphi": "-0.00533", - "Max_C": "3.5" - }, - { - "Formula:": "KHCO3", - "Beta0": "-0.01558", - "Beta1": "0.07556", - "Beta2": "0", - "Cphi": "-0.00469", - "Max_C": "1" - }, - { - "Formula:": "KBrO3", - "Beta0": "-0.1132", - "Beta1": "0.2284", - "Beta2": "0", - "Cphi": "-0.01456", - "Max_C": "0.5" - }, - { - "Formula:": "KBr", - "Beta0": "0.05517", - "Beta1": "0.2361", - "Beta2": "0", - "Cphi": "-0.00148", - "Max_C": "5.5" - }, - { - "Formula:": "K2CO3", - "Beta0": "0.1305", - "Beta1": "1.606", - "Beta2": "0", - "Cphi": "0.00024", - "Max_C": "8.102" - }, - { - "Formula:": "KClO3", - "Beta0": "-0.09346", - "Beta1": "0.2435", - "Beta2": "0", - "Cphi": "-0.00176", - "Max_C": "0.7" - }, - { - "Formula:": "KCl", - "Beta0": "0.04874", - "Beta1": "0.2215", - "Beta2": "0", - "Cphi": "-0.00098", - "Max_C": "5" - }, - { - "Formula:": "KCrO4", - "Beta0": "0.0758", - "Beta1": "1.177", - "Beta2": "0", - "Cphi": "-0.00079", - "Max_C": "3.5" - }, - { - "Formula:": "KH2PO4", - "Beta0": "-0.1231", - "Beta1": "0.09124", - "Beta2": "0", - "Cphi": "0.02453", - "Max_C": "1.8" - }, - { - "Formula:": "K3(Fe(CN)6)", - "Beta0": "0.3531", - "Beta1": "3.903", - "Beta2": "0", - "Cphi": "-0.05288", - "Max_C": "1.4" - }, - { - "Formula:": "K4(Fe(CN)6)", - "Beta0": "0.6452", - "Beta1": "8.844", - "Beta2": "0", - "Cphi": "-0.1768", - "Max_C": "0.9" - }, - { - "Formula:": "KF", - "Beta0": "0.08286", - "Beta1": "0.2004", - "Beta2": "0", - "Cphi": "0.000505", - "Max_C": "10" - }, - { - "Formula:": "K2HPO4", - "Beta0": "0.043", - "Beta1": "1.147", - "Beta2": "0", - "Cphi": "0.001486", - "Max_C": "7" - }, - { - "Formula:": "KOH", - "Beta0": "0.1611", - "Beta1": "0.137", - "Beta2": "0", - "Cphi": "-0.00138", - "Max_C": "14" - }, - { - "Formula:": "KI", - "Beta0": "0.06468", - "Beta1": "0.3112", - "Beta2": "0", - "Cphi": "-0.00213", - "Max_C": "8.98" - }, - { - "Formula:": "KNO3", - "Beta0": "-0.07733", - "Beta1": "0.04925", - "Beta2": "0", - "Cphi": "0.005547", - "Max_C": "3.8" - }, - { - "Formula:": "KNO2", - "Beta0": "0.01526", - "Beta1": "0.007462", - "Beta2": "0", - "Cphi": "-0.00078", - "Max_C": "5" - }, - { - "Formula:": "K3PO4", - "Beta0": "0.3422", - "Beta1": "5.452", - "Beta2": "0", - "Cphi": "-0.09154", - "Max_C": "0.7" - }, - { - "Formula:": "K2SO4", - "Beta0": "0.07424", - "Beta1": "0.5188", - "Beta2": "0", - "Cphi": "-0.01057", - "Max_C": "2" - }, - { - "Formula:": "KSCN", - "Beta0": "0.04159", - "Beta1": "0.2291", - "Beta2": "0", - "Cphi": "-0.00254", - "Max_C": "5" - }, - { - "Formula:": "PrCl3", - "Beta0": "0.5879", - "Beta1": "5.448", - "Beta2": "0", - "Cphi": "-0.02067", - "Max_C": "3.897" - }, - { - "Formula:": "RbCH3COO", - "Beta0": "0.1626", - "Beta1": "0.3277", - "Beta2": "0", - "Cphi": "-0.00545", - "Max_C": "3.5" - }, - { - "Formula:": "RbBr", - "Beta0": "0.03923", - "Beta1": "0.1542", - "Beta2": "0", - "Cphi": "-0.00133", - "Max_C": "5" - }, - { - "Formula:": "RbCl", - "Beta0": "0.04469", - "Beta1": "0.1443", - "Beta2": "0", - "Cphi": "-0.00135", - "Max_C": "7.8" - }, - { - "Formula:": "RbF", - "Beta0": "0.1171", - "Beta1": "0.2809", - "Beta2": "0", - "Cphi": "-0.01152", - "Max_C": "3.5" - }, - { - "Formula:": "RbOH", - "Beta0": "0.1404", - "Beta1": "0.2992", - "Beta2": "0", - "Cphi": "0.003028", - "Max_C": "6" - }, - { - "Formula:": "RbI", - "Beta0": "0.03964", - "Beta1": "0.1484", - "Beta2": "0", - "Cphi": "-0.00171", - "Max_C": "5" - }, - { - "Formula:": "RbNO3", - "Beta0": "-0.08139", - "Beta1": "0.001116", - "Beta2": "0", - "Cphi": "0.005955", - "Max_C": "4.5" - }, - { - "Formula:": "RbNO2", - "Beta0": "0.01726", - "Beta1": "-0.08644", - "Beta2": "0", - "Cphi": "-0.00168", - "Max_C": "7" - }, - { - "Formula:": "Rb2SO4", - "Beta0": "0.0832", - "Beta1": "0.8527", - "Beta2": "0", - "Cphi": "-0.00918", - "Max_C": "1.8" - }, - { - "Formula:": "SmCl3", - "Beta0": "0.5978", - "Beta1": "5.279", - "Beta2": "0", - "Cphi": "-0.01992", - "Max_C": "3.641" - }, - { - "Formula:": "ScCl3", - "Beta0": "0.6682", - "Beta1": "5.921", - "Beta2": "0", - "Cphi": "-0.01982", - "Max_C": "1.9" - }, - { - "Formula:": "AgNO3", - "Beta0": "-0.07923", - "Beta1": "0.008339", - "Beta2": "0", - "Cphi": "0.004516", - "Max_C": "9" - }, - { - "Formula:": "NaCH3COO", - "Beta0": "0.1382", - "Beta1": "0.3317", - "Beta2": "0", - "Cphi": "-0.00496", - "Max_C": "4.5" - }, - { - "Formula:": "NaHCO3", - "Beta0": "-0.05876", - "Beta1": "0.5535", - "Beta2": "0", - "Cphi": "0.008285", - "Max_C": "1.3" - }, - { - "Formula:": "NaBrO3", - "Beta0": "-0.02574", - "Beta1": "0.2161", - "Beta2": "0", - "Cphi": "0.00756", - "Max_C": "2.617" - }, - { - "Formula:": "NaBr", - "Beta0": "0.1083", - "Beta1": "0.239", - "Beta2": "0", - "Cphi": "-0.00104", - "Max_C": "9" - }, - { - "Formula:": "Na2CO3", - "Beta0": "0.04625", - "Beta1": "1.264", - "Beta2": "0", - "Cphi": "0.002943", - "Max_C": "3.115" - }, - { - "Formula:": "NaClO4", - "Beta0": "0.0185", - "Beta1": "0.286", - "Beta2": "0", - "Cphi": "0.002029", - "Max_C": "3.5" - }, - { - "Formula:": "NaCl", - "Beta0": "0.07831", - "Beta1": "0.2677", - "Beta2": "0", - "Cphi": "0.000864", - "Max_C": "6.148" - }, - { - "Formula:": "NaCrO4", - "Beta0": "0.06437", - "Beta1": "1.544", - "Beta2": "0", - "Cphi": "0.009028", - "Max_C": "4.363" - }, - { - "Formula:": "NaH2PO4", - "Beta0": "-0.05135", - "Beta1": "0.05496", - "Beta2": "0", - "Cphi": "0.007441", - "Max_C": "6.5" - }, - { - "Formula:": "NaF", - "Beta0": "0.02109", - "Beta1": "0.2183", - "Beta2": "0", - "Cphi": "-0.001", - "Max_C": "1" - }, - { - "Formula:": "NaHCO2", - "Beta0": "0.07486", - "Beta1": "0.3067", - "Beta2": "0", - "Cphi": "-0.00327", - "Max_C": "3.5" - }, - { - "Formula:": "Na2HPO4", - "Beta0": "-0.02266", - "Beta1": "1.249", - "Beta2": "0", - "Cphi": "0.00752", - "Max_C": "2" - }, - { - "Formula:": "NaOH", - "Beta0": "0.09226", - "Beta1": "0.2424", - "Beta2": "0", - "Cphi": "0.003343", - "Max_C": "11.5" - }, - { - "Formula:": "NaI", - "Beta0": "0.1261", - "Beta1": "0.317", - "Beta2": "0", - "Cphi": "0.00026", - "Max_C": "9" - }, - { - "Formula:": "NaNO3", - "Beta0": "0.003614", - "Beta1": "0.2062", - "Beta2": "0", - "Cphi": "-0.0000518", - "Max_C": "10.75" - }, - { - "Formula:": "NaNO2", - "Beta0": "0.05978", - "Beta1": "0.144", - "Beta2": "0", - "Cphi": "-0.00422", - "Max_C": "8" - }, - { - "Formula:": "NaClO4", - "Beta0": "0.05422", - "Beta1": "0.2861", - "Beta2": "0", - "Cphi": "-0.00098", - "Max_C": "6" - }, - { - "Formula:": "Na3PO4", - "Beta0": "0.139", - "Beta1": "5.419", - "Beta2": "0", - "Cphi": "-0.04454", - "Max_C": "0.8" - }, - { - "Formula:": "NaC3H5O2", - "Beta0": "0.1799", - "Beta1": "0.3169", - "Beta2": "0", - "Cphi": "-0.01051", - "Max_C": "3" - }, - { - "Formula:": "Na2SO4", - "Beta0": "0.01959", - "Beta1": "1.049", - "Beta2": "0", - "Cphi": "0.005416", - "Max_C": "5" - }, - { - "Formula:": "NaSCN", - "Beta0": "0.1048", - "Beta1": "0.3242", - "Beta2": "0", - "Cphi": "-0.0018", - "Max_C": "12" - }, - { - "Formula:": "Na2S2O3", - "Beta0": "0.06306", - "Beta1": "1.254", - "Beta2": "0", - "Cphi": "0.004673", - "Max_C": "4" - }, - { - "Formula:": "SrBr2", - "Beta0": "0.32", - "Beta1": "1.846", - "Beta2": "0", - "Cphi": "0.004825", - "Max_C": "2.1" - }, - { - "Formula:": "SrCl2", - "Beta0": "0.2841", - "Beta1": "1.543", - "Beta2": "0", - "Cphi": "-0.00113", - "Max_C": "4.038" - }, - { - "Formula:": "SrI2", - "Beta0": "0.3889", - "Beta1": "2.001", - "Beta2": "0", - "Cphi": "0.006908", - "Max_C": "2" - }, - { - "Formula:": "Sr(NO3)2", - "Beta0": "0.1022", - "Beta1": "1.54", - "Beta2": "0", - "Cphi": "-0.00732", - "Max_C": "4" - }, - { - "Formula:": "Sr(ClO4)2", - "Beta0": "0.4401", - "Beta1": "1.456", - "Beta2": "0", - "Cphi": "-0.01511", - "Max_C": "6" - }, - { - "Formula:": "Tl(CH3COO)3", - "Beta0": "0.005551", - "Beta1": "0.04775", - "Beta2": "0", - "Cphi": "-0.00085", - "Max_C": "6" - }, - { - "Formula:": "Tl(NO3)3", - "Beta0": "-0.1307", - "Beta1": "-0.2724", - "Beta2": "0", - "Cphi": "-0.00029", - "Max_C": "0.4" - }, - { - "Formula:": "Tl(NO2)3", - "Beta0": "-0.6455", - "Beta1": "-0.1248", - "Beta2": "0", - "Cphi": "0.3749", - "Max_C": "1.4" - }, - { - "Formula:": "Tl(ClO4)3", - "Beta0": "-0.09359", - "Beta1": "0.03334", - "Beta2": "0", - "Cphi": "-0.01895", - "Max_C": "0.5" - }, - { - "Formula:": "Th(NO3)4", - "Beta0": "0.8219", - "Beta1": "17.68", - "Beta2": "0", - "Cphi": "-0.1081", - "Max_C": "1.4" - }, - { - "Formula:": "UO2Cl2", - "Beta0": "0.4116", - "Beta1": "1.663", - "Beta2": "0", - "Cphi": "-0.03029", - "Max_C": "3.174" - }, - { - "Formula:": "UO2(NO3)2", - "Beta0": "0.4735", - "Beta1": "1.539", - "Beta2": "0", - "Cphi": "-0.03665", - "Max_C": "2.75" - }, - { - "Formula:": "UO2(ClO4)2", - "Beta0": "0.6563", - "Beta1": "1.903", - "Beta2": "0", - "Cphi": "0.008736", - "Max_C": "4" - }, - { - "Formula:": "UO2SO4", - "Beta0": "0.3168", - "Beta1": "1.861", - "Beta2": "-29.69", - "Cphi": "-0.01658", - "Max_C": "6" - }, - { - "Formula:": "YCl3", - "Beta0": "0.6248", - "Beta1": "5.66", - "Beta2": "0", - "Cphi": "-0.01563", - "Max_C": "4.084" - }, - { - "Formula:": "YNO3", - "Beta0": "0.6582", - "Beta1": "4.58", - "Beta2": "0", - "Cphi": "-0.1023", - "Max_C": "1.2" - }, - { - "Formula:": "ZnBr2", - "Beta0": "0.4122", - "Beta1": "1.926", - "Beta2": "0", - "Cphi": "-0.08267", - "Max_C": "2" - }, - { - "Formula:": "ZnCl2", - "Beta0": "0.1872", - "Beta1": "1.766", - "Beta2": "0", - "Cphi": "-0.03625", - "Max_C": "2.101" - }, - { - "Formula:": "ZnI2", - "Beta0": "0.526", - "Beta1": "2.317", - "Beta2": "0", - "Cphi": "-0.08623", - "Max_C": "2.75" - }, - { - "Formula:": "Zn(NO3)2", - "Beta0": "0.3248", - "Beta1": "1.864", - "Beta2": "0", - "Cphi": "-0.00827", - "Max_C": "7.103" - }, - { - "Formula:": "Zn(ClO4)2", - "Beta0": "0.5197", - "Beta1": "1.731", - "Beta2": "0", - "Cphi": "0.008201", - "Max_C": "4.311" - }, - { - "Formula:": "ZnSO4", - "Beta0": "0.1991", - "Beta1": "2.63", - "Beta2": "-37.74", - "Cphi": "0.02892", - "Max_C": "3.5" - } - ] diff --git a/src/pyEQL/database/pitzer_activity.tsv b/src/pyEQL/database/pitzer_activity.tsv deleted file mode 100644 index 5629afec..00000000 --- a/src/pyEQL/database/pitzer_activity.tsv +++ /dev/null @@ -1,169 +0,0 @@ -Name: pitzer_parameters_activity -Description: "Beta0, Beta1, Beta2, and Cphi parameters for calculating activity and osmotic coefficients according to the Pitzer ion interaction model" -Unit: None -Reference: "May, P. M., Rowland, D., Hefter, G., & Kanigsberger, E. (2011). A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25C. Journal of Chemical & Engineering Data, 56(12), 5066-5077. doi:10.1021/je2009329" -Temperature: 25 degC -Pressure: 1 atm -Ionic Strength: -Uncertainty: -Uncertainty Type: -Comment: Copyright 2011 American Chemical Society. Used with permission. - -Key: Beta0 Beta1 Beta2 Cphi Max_C -Al2(SO4)3 0.822 21.12 -4813 -0.0799 1.1 -NH4Br 0.05921 0.2153 0 -0.00379 7.5 -NH4Cl 0.05094 0.2068 0 -0.00285 7.405 -(NH4)2HPO4 -0.04263 -0.6787 0 0.005162 3.107 -NH4I 0.05671 0.2893 0 -0.00311 7.5 -NH4NO3 -0.01709 0.09198 0 0.000419 20 -NH4ClO4 0.005579 -0.1015 0 -0.00635 2.1 -(NH4)2SO4 0.04211 0.582 0 -0.00134 5.5 -Ba(CH3COO)2 0.2437 1.093 0 -0.03794 3.5 -BaBr2 0.316 1.529 0 -0.01638 2.321 -BaCl2 0.2891 1.217 0 -0.02987 1.8 -BaI2 0.4008 1.881 0 -0.00843 2 -Ba(NO3)2 -0.06464 0.8598 0 0.04046 0.4 -Ba(ClO4)2 0.3309 1.729 0 -0.01883 3.5 -BeSO4 0.3162 2.867 -58.93 0.006172 4 -Cd(NO3)2 0.2833 1.665 0 -0.02426 3 -Cd(NO2)2 -0.02389 -1.511 0 0.007885 5 -Cd(ClO4)2 0.3796 2.113 0 0.02515 1.928 -CdSO4 0.2072 2.564 -45.05 0.01071 3.5 -CsCH3COO 0.1674 0.3399 0 -0.00671 3.5 -CsBr 0.02187 0.07237 0 0.001244 5 -CsCl 0.03745 0.02709 0 -0.00103 11 -CsF 0.1237 0.324 0 -0.00305 3.5 -CsOH 0.1277 0.4146 0 0.00615 5 -CsI 0.02164 0.04627 0 -0.00287 3 -CsNO3 -0.1024 0.01885 0 0.0133 1.5 -CsNO2 0.03058 0.1855 0 -0.00233 7 -Cs2SO4 0.1009 0.9094 0 -0.0087 4 -CaBr2 0.3409 1.928 0 0.01034 6 -CaCl2 0.31 1.618 0 -0.00125 5 -CaI2 0.4301 1.878 0 0.001749 2 -Ca(NO3)2 0.1683 1.65 0 -0.00687 6 -Ca(ClO4)2 0.4638 1.716 0 -0.00706 6 -CeCl3 0.6005 4.91 0 -0.02619 2 -CrCl3 0.7592 4.752 0 -0.05713 1.2 -Cr(NO3)3 0.7161 4.631 0 -0.06384 1.4 -CoBr2 0.4667 1.424 0 -0.01411 5 -CoCl2 0.3765 1.416 0 -0.01886 4 -CoI2 0.5162 1.737 0 -0.00166 4 -Co(NO3)2 0.3103 1.673 0 -0.00736 5 -CuCl2 0.277 1.496 0 -0.02806 3.75 -Cu(NO3)2 0.281 1.683 0 -0.00845 7.84 -CuSO4 0.2281 2.505 -50.28 0.005787 1.42 -EuCl3 0.6048 5.322 0 -0.01999 3.584 -Eu(NO3)3 0.4777 4.706 0 -0.04847 2 -GdCl3 0.6129 5.359 0 -0.0197 3.59 -HI 0.2242 0.4685 0 0.004286 7 -HBr 0.2093 0.3401 0 0.001364 6 -HCl 0.1876 0.2501 0 -0.00154 10.5 -FeCl2 0.3516 1.432 0 -0.0156 2.05 -FeCl3 0.5516 5.488 0 -0.06453 1.8 -LaCl3 0.593 5.277 0 -0.02434 3.894 -La(NO3)3 0.4915 4.99 0 -0.0747 1.555 -Pb(NO3)2 -0.0058 -0.1669 0 -0.00522 2 -Pb(ClO4)2 0.3328 1.658 0 -0.00885 12.58 -LiCH3COO 0.1081 0.257 0 -0.0042 4 -LiBr 0.1842 0.2363 0 0.003333 11 -LiCl 0.1516 0.2975 0 0.003227 8.5 -LiOH 0.04217 -0.08799 0 -0.00065 5 -LiI 0.1903 0.478 0 0.00554 3 -LiNO3 0.1343 0.3339 0 -0.00433 14 -LiNO2 0.1283 0.382 0 -0.00447 9 -LiClO4 0.1966 0.4182 0 0.000636 4.5 -Li2SO4 0.1408 1.184 0 -0.0051 3.165 -Mg(CH3COO)2 0.21 0.9347 0 -0.01332 4 -MgBr2 0.4368 1.73 0 0.002432 5.61 -MgCl2 0.3553 1.644 0 0.005098 5.925 -MgI2 0.4944 1.834 0 0.00733 5.01 -Mg(NO3)2 0.3405 1.672 0 -0.00901 4 -Mg(ClO4)2 0.4956 2.097 0 0.009471 4 -MgSO4 0.2153 3.29 -40.15 0.02794 3.618 -MnCl2 0.3268 1.524 0 -0.02109 5 -MnSO4 0.2139 2.875 -52.32 0.01497 4.966 -NdCl3 0.5877 5.206 0 -0.01969 2.4 -Nd(NO3)3 0.4434 4.915 0 -0.04366 2.4 -NiCl2 0.3692 1.441 0 -0.01109 4 -Ni(NO3)2 0.315 2.195 0 -0.0049 5.51 -NiSO4 0.1594 2.944 -50.94 0.04078 2.5 -HNO3 0.111 0.3805 0 -0.00424 11 -HClO4 0.1813 0.276 0 0.006718 8 -KCH3COO 0.1556 0.3328 0 -0.00533 3.5 -KHCO3 -0.01558 0.07556 0 -0.00469 1 -KBrO3 -0.1132 0.2284 0 -0.01456 0.5 -KBr 0.05517 0.2361 0 -0.00148 5.5 -K2CO3 0.1305 1.606 0 0.00024 8.102 -KClO3 -0.09346 0.2435 0 -0.00176 0.7 -KCl 0.04874 0.2215 0 -0.00098 5 -KCrO4 0.0758 1.177 0 -0.00079 3.5 -KH2PO4 -0.1231 0.09124 0 0.02453 1.8 -K3(Fe(CN)6) 0.3531 3.903 0 -0.05288 1.4 -K4(Fe(CN)6) 0.6452 8.844 0 -0.1768 0.9 -KF 0.08286 0.2004 0 0.000505 10 -K2HPO4 0.043 1.147 0 0.001486 7 -KOH 0.1611 0.137 0 -0.00138 14 -KI 0.06468 0.3112 0 -0.00213 8.98 -KNO3 -0.07733 0.04925 0 0.005547 3.8 -KNO2 0.01526 0.007462 0 -0.00078 5 -K3PO4 0.3422 5.452 0 -0.09154 0.7 -K2SO4 0.07424 0.5188 0 -0.01057 2 -KSCN 0.04159 0.2291 0 -0.00254 5 -PrCl3 0.5879 5.448 0 -0.02067 3.897 -RbCH3COO 0.1626 0.3277 0 -0.00545 3.5 -RbBr 0.03923 0.1542 0 -0.00133 5 -RbCl 0.04469 0.1443 0 -0.00135 7.8 -RbF 0.1171 0.2809 0 -0.01152 3.5 -RbOH 0.1404 0.2992 0 0.003028 6 -RbI 0.03964 0.1484 0 -0.00171 5 -RbNO3 -0.08139 0.001116 0 0.005955 4.5 -RbNO2 0.01726 -0.08644 0 -0.00168 7 -Rb2SO4 0.0832 0.8527 0 -0.00918 1.8 -SmCl3 0.5978 5.279 0 -0.01992 3.641 -ScCl3 0.6682 5.921 0 -0.01982 1.9 -AgNO3 -0.07923 0.008339 0 0.004516 9 -NaCH3COO 0.1382 0.3317 0 -0.00496 4.5 -NaHCO3 -0.05876 0.5535 0 0.008285 1.3 -NaBrO3 -0.02574 0.2161 0 0.00756 2.617 -NaBr 0.1083 0.239 0 -0.00104 9 -Na2CO3 0.04625 1.264 0 0.002943 3.115 -NaClO4 0.0185 0.286 0 0.002029 3.5 -NaCl 0.07831 0.2677 0 0.000864 6.148 -NaCrO4 0.06437 1.544 0 0.009028 4.363 -NaH2PO4 -0.05135 0.05496 0 0.007441 6.5 -NaF 0.02109 0.2183 0 -0.001 1 -NaHCO2 0.07486 0.3067 0 -0.00327 3.5 -Na2HPO4 -0.02266 1.249 0 0.00752 2 -NaOH 0.09226 0.2424 0 0.003343 11.5 -NaI 0.1261 0.317 0 0.00026 9 -NaNO3 0.003614 0.2062 0 -0.0000518 10.75 -NaNO2 0.05978 0.144 0 -0.00422 8 -NaClO4 0.05422 0.2861 0 -0.00098 6 -Na3PO4 0.139 5.419 0 -0.04454 0.8 -NaC3H5O2 0.1799 0.3169 0 -0.01051 3 -Na2SO4 0.01959 1.049 0 0.005416 5 -NaSCN 0.1048 0.3242 0 -0.0018 12 -Na2S2O3 0.06306 1.254 0 0.004673 4 -SrBr2 0.32 1.846 0 0.004825 2.1 -SrCl2 0.2841 1.543 0 -0.00113 4.038 -SrI2 0.3889 2.001 0 0.006908 2 -Sr(NO3)2 0.1022 1.54 0 -0.00732 4 -Sr(ClO4)2 0.4401 1.456 0 -0.01511 6 -Tl(CH3COO)3 0.005551 0.04775 0 -0.00085 6 -Tl(NO3)3 -0.1307 -0.2724 0 -0.00029 0.4 -Tl(NO2)3 -0.6455 -0.1248 0 0.3749 1.4 -Tl(ClO4)3 -0.09359 0.03334 0 -0.01895 0.5 -Th(NO3)4 0.8219 17.68 0 -0.1081 1.4 -UO2Cl2 0.4116 1.663 0 -0.03029 3.174 -UO2(NO3)2 0.4735 1.539 0 -0.03665 2.75 -UO2(ClO4)2 0.6563 1.903 0 0.008736 4 -UO2SO4 0.3168 1.861 -29.69 -0.01658 6 -YCl3 0.6248 5.66 0 -0.01563 4.084 -YNO3 0.6582 4.58 0 -0.1023 1.2 -ZnBr2 0.4122 1.926 0 -0.08267 2 -ZnCl2 0.1872 1.766 0 -0.03625 2.101 -ZnI2 0.526 2.317 0 -0.08623 2.75 -Zn(NO3)2 0.3248 1.864 0 -0.00827 7.103 -Zn(ClO4)2 0.5197 1.731 0 0.008201 4.311 -ZnSO4 0.1991 2.63 -37.74 0.02892 3.5 diff --git a/src/pyEQL/database/pitzer_volume.json b/src/pyEQL/database/pitzer_volume.json deleted file mode 100644 index eda92660..00000000 --- a/src/pyEQL/database/pitzer_volume.json +++ /dev/null @@ -1,1082 +0,0 @@ -[ - { - "Formula:": "Al2(SO4)3", - "Beta0": "0.0001082", - "Beta1": "-0.0176", - "Beta2": "25.74", - "Cphi": "0.000204", - "V_o": "-42.4", - "Max_C": "1.063" - }, - { - "Formula:": "NH4Br", - "Beta0": "0.0009447", - "Beta1": "-0.005184", - "Beta2": "0", - "Cphi": "-0.0001633", - "V_o": "42.6", - "Max_C": "7.393" - }, - { - "Formula:": "NH4Cl", - "Beta0": "0.00002909", - "Beta1": "0.0002654", - "Beta2": "0", - "Cphi": "-0.0001633", - "V_o": "35.7", - "Max_C": "7.379" - }, - { - "Formula:": "NH4I", - "Beta0": "-0.00007129", - "Beta1": "-0.0004257", - "Beta2": "0", - "Cphi": "0.00002706", - "V_o": "54.1", - "Max_C": "7.474" - }, - { - "Formula:": "NH4NO3", - "Beta0": "0.000001742", - "Beta1": "0.0002926", - "Beta2": "0", - "Cphi": "0.000000424", - "V_o": "46.9", - "Max_C": "20" - }, - { - "Formula:": "NH4ClO4", - "Beta0": "-0.01683", - "Beta1": "0.04424", - "Beta2": "0", - "Cphi": "0.008742", - "V_o": "62", - "Max_C": "1.868" - }, - { - "Formula:": "NH4SO4", - "Beta0": "0.0001764", - "Beta1": "0.002529", - "Beta2": "0", - "Cphi": "-0.000001225", - "V_o": "49.8", - "Max_C": "5.48" - }, - { - "Formula:": "BaCl2", - "Beta0": "-0.0005681", - "Beta1": "0.003069", - "Beta2": "0", - "Cphi": "0.0004377", - "V_o": "23.1", - "Max_C": "1.623" - }, - { - "Formula:": "Ba(NO3)2", - "Beta0": "-0.001117", - "Beta1": "0.004513", - "Beta2": "0", - "Cphi": "0.005325", - "V_o": "45.5", - "Max_C": "0.35" - }, - { - "Formula:": "Cd(NO3)2", - "Beta0": "-0.0001585", - "Beta1": "0.0006157", - "Beta2": "0", - "Cphi": "0.00009018", - "V_o": "43", - "Max_C": "3" - }, - { - "Formula:": "CdSO4", - "Beta0": "-0.00004448", - "Beta1": "0.002519", - "Beta2": "0.3064", - "Cphi": "0.001607", - "V_o": "-6", - "Max_C": "2.024" - }, - { - "Formula:": "CsBr", - "Beta0": "0.00007096", - "Beta1": "0.0002329", - "Beta2": "0", - "Cphi": "-0.0000052", - "V_o": "46", - "Max_C": "4.731" - }, - { - "Formula:": "CsCl", - "Beta0": "0.00008174", - "Beta1": "0.0004061", - "Beta2": "0", - "Cphi": "-0.0000076", - "V_o": "39.1", - "Max_C": "10.6" - }, - { - "Formula:": "CsF", - "Beta0": "0.0002505", - "Beta1": "-0.0002001", - "Beta2": "0", - "Cphi": "-0.00009591", - "V_o": "20.1", - "Max_C": "3.391" - }, - { - "Formula:": "CsI", - "Beta0": "0.0001948", - "Beta1": "-0.0002476", - "Beta2": "0", - "Cphi": "-0.00007298", - "V_o": "57.5", - "Max_C": "2.18" - }, - { - "Formula:": "CsNO3", - "Beta0": "-0.003658", - "Beta1": "0.01879", - "Beta2": "0", - "Cphi": "0.002551", - "V_o": "35", - "Max_C": "1.282" - }, - { - "Formula:": "Cs2SO4", - "Beta0": "0.0007906", - "Beta1": "0.002396", - "Beta2": "0", - "Cphi": "-0.00001989", - "V_o": "40", - "Max_C": "3.816" - }, - { - "Formula:": "CaBr2", - "Beta0": "0.0004783", - "Beta1": "-0.002234", - "Beta2": "0", - "Cphi": "-0.0001828", - "V_o": "31.5", - "Max_C": "2.595" - }, - { - "Formula:": "CaCl2", - "Beta0": "0.0003049", - "Beta1": "-0.003313", - "Beta2": "0", - "Cphi": "0.00004089", - "V_o": "20", - "Max_C": "5" - }, - { - "Formula:": "Ca(NO3)2", - "Beta0": "0.0002862", - "Beta1": "-0.001099", - "Beta2": "0", - "Cphi": "-0.0000281", - "V_o": "40.1", - "Max_C": "5.918" - }, - { - "Formula:": "CoCl2", - "Beta0": "0.000249", - "Beta1": "-0.002144", - "Beta2": "0", - "Cphi": "-0.0000311", - "V_o": "11.6", - "Max_C": "3.351" - }, - { - "Formula:": "Co(NO3)2", - "Beta0": "0.0001975", - "Beta1": "-0.001826", - "Beta2": "0", - "Cphi": "-0.00001095", - "V_o": "34", - "Max_C": "3.644" - }, - { - "Formula:": "CuCl2", - "Beta0": "0.000143", - "Beta1": "0.001121", - "Beta2": "0", - "Cphi": "0.00000571", - "V_o": "10", - "Max_C": "3.603" - }, - { - "Formula:": "Cu(NO3)2", - "Beta0": "-0.0007436", - "Beta1": "0.005543", - "Beta2": "0", - "Cphi": "0.000328", - "V_o": "30.2", - "Max_C": "2.867" - }, - { - "Formula:": "CuSO4", - "Beta0": "0.001499", - "Beta1": "-0.008124", - "Beta2": "0.2203", - "Cphi": "-0.0002589", - "V_o": "-6", - "Max_C": "1.418" - }, - { - "Formula:": "EuCl3", - "Beta0": "-0.00002235", - "Beta1": "0.001708", - "Beta2": "0", - "Cphi": "0.00003954", - "V_o": "9.7", - "Max_C": "3.589" - }, - { - "Formula:": "GdCl3", - "Beta0": "0.000189", - "Beta1": "-0.003143", - "Beta2": "0", - "Cphi": "-0.0000144", - "V_o": "13.5", - "Max_C": "3.591" - }, - { - "Formula:": "HI", - "Beta0": "0.0002796", - "Beta1": "-0.001984", - "Beta2": "0", - "Cphi": "-0.00002604", - "V_o": "36.2", - "Max_C": "7.422" - }, - { - "Formula:": "HBr", - "Beta0": "-0.000004176", - "Beta1": "-0.000453", - "Beta2": "0", - "Cphi": "-0.000000208", - "V_o": "24.7", - "Max_C": "8.493" - }, - { - "Formula:": "HCl", - "Beta0": "0.00000614", - "Beta1": "-0.0000571", - "Beta2": "0", - "Cphi": "0.000000536", - "V_o": "17.8", - "Max_C": "10.54" - }, - { - "Formula:": "FeCl2", - "Beta0": "-0.001938", - "Beta1": "0.008436", - "Beta2": "0", - "Cphi": "0.001231", - "V_o": "12.2", - "Max_C": "1.49" - }, - { - "Formula:": "FeCl3", - "Beta0": "-0.0001865", - "Beta1": "-0.001726", - "Beta2": "0", - "Cphi": "0.00009595", - "V_o": "25", - "Max_C": "2.055" - }, - { - "Formula:": "LaCl3", - "Beta0": "0.0002055", - "Beta1": "-0.001878", - "Beta2": "0", - "Cphi": "-0.0000158", - "V_o": "14.3", - "Max_C": "3.896" - }, - { - "Formula:": "Pb(NO3)2", - "Beta0": "-0.001126", - "Beta1": "0.009357", - "Beta2": "0", - "Cphi": "0.0007057", - "V_o": "42.5", - "Max_C": "1.5" - }, - { - "Formula:": "LiCH3COO", - "Beta0": "0.2285", - "Beta1": "-0.3546", - "Beta2": "0", - "Cphi": "-0.3956", - "V_o": "39.8", - "Max_C": "0.305" - }, - { - "Formula:": "LiBr", - "Beta0": "0.00005254", - "Beta1": "-0.00008455", - "Beta2": "0", - "Cphi": "-0.00001038", - "V_o": "23.8", - "Max_C": "10.63" - }, - { - "Formula:": "LiCl", - "Beta0": "0.000112", - "Beta1": "-0.0002186", - "Beta2": "0", - "Cphi": "-0.00001729", - "V_o": "16.9", - "Max_C": "8.288" - }, - { - "Formula:": "LiOH", - "Beta0": "0.00006931", - "Beta1": "0.0006398", - "Beta2": "0", - "Cphi": "0.00001253", - "V_o": "-4.9", - "Max_C": "4.9" - }, - { - "Formula:": "LiI", - "Beta0": "-0.0006691", - "Beta1": "0.001811", - "Beta2": "0", - "Cphi": "0.000192", - "V_o": "35.3", - "Max_C": "2.906" - }, - { - "Formula:": "LiNO3", - "Beta0": "-0.000108", - "Beta1": "0.0009862", - "Beta2": "0", - "Cphi": "0.00001359", - "V_o": "28.1", - "Max_C": "12.87" - }, - { - "Formula:": "LiClO4", - "Beta0": "0.00001216", - "Beta1": "-0.00003995", - "Beta2": "0", - "Cphi": "0.000002271", - "V_o": "43.2", - "Max_C": "4.423" - }, - { - "Formula:": "Li2SO4", - "Beta0": "-0.000000641", - "Beta1": "0.002637", - "Beta2": "0", - "Cphi": "0.00006592", - "V_o": "12.2", - "Max_C": "3.125" - }, - { - "Formula:": "Mg(CH3COO)2", - "Beta0": "0.0006679", - "Beta1": "-0.0002526", - "Beta2": "0", - "Cphi": "0.0001019", - "V_o": "60.2", - "Max_C": "0.573" - }, - { - "Formula:": "MgBr2", - "Beta0": "0.0003715", - "Beta1": "-0.001361", - "Beta2": "0", - "Cphi": "-0.00005296", - "V_o": "28.2", - "Max_C": "5.431" - }, - { - "Formula:": "MgCl2", - "Beta0": "0.0001747", - "Beta1": "-0.0007983", - "Beta2": "0", - "Cphi": "-0.0000176", - "V_o": "14.4", - "Max_C": "5.411" - }, - { - "Formula:": "MgI2", - "Beta0": "-0.0003579", - "Beta1": "0.0005617", - "Beta2": "0", - "Cphi": "0.00007818", - "V_o": "51.2", - "Max_C": "4.965" - }, - { - "Formula:": "Mg(NO3)2", - "Beta0": "-0.00004771", - "Beta1": "0.001289", - "Beta2": "0", - "Cphi": "0.00004135", - "V_o": "36.8", - "Max_C": "4.132" - }, - { - "Formula:": "Mg(ClO4)2", - "Beta0": "-0.000456", - "Beta1": "0.001183", - "Beta2": "0", - "Cphi": "0.0001487", - "V_o": "67", - "Max_C": "3.774" - }, - { - "Formula:": "MgSO4", - "Beta0": "0.001258", - "Beta1": "-0.003115", - "Beta2": "0.2054", - "Cphi": "-0.00035", - "V_o": "-7.2", - "Max_C": "3.045" - }, - { - "Formula:": "MnCl2", - "Beta0": "0.00008053", - "Beta1": "0.0002428", - "Beta2": "0", - "Cphi": "-0.000072", - "V_o": "17.9", - "Max_C": "4.87" - }, - { - "Formula:": "MnSO4", - "Beta0": "0.001401", - "Beta1": "0.008694", - "Beta2": "-0.6453", - "Cphi": "-0.0003672", - "V_o": "-3.7", - "Max_C": "4.059" - }, - { - "Formula:": "NdCl3", - "Beta0": "0.0001766", - "Beta1": "-0.002234", - "Beta2": "0", - "Cphi": "0.00000153", - "V_o": "10.1", - "Max_C": "2.446" - }, - { - "Formula:": "NiCl2", - "Beta0": "0.000931", - "Beta1": "-0.009151", - "Beta2": "0", - "Cphi": "-0.0002144", - "V_o": "11.6", - "Max_C": "4" - }, - { - "Formula:": "Ni(NO3)2", - "Beta0": "0.0007228", - "Beta1": "-0.007909", - "Beta2": "0", - "Cphi": "-0.0001295", - "V_o": "34", - "Max_C": "5.473" - }, - { - "Formula:": "NiSO4", - "Beta0": "-0.0009428", - "Beta1": "0.008912", - "Beta2": "-0.1698", - "Cphi": "0.0008331", - "V_o": "-10", - "Max_C": "2.513" - }, - { - "Formula:": "HNO3", - "Beta0": "-0.0000467", - "Beta1": "0.00000804", - "Beta2": "0", - "Cphi": "0.00001148", - "V_o": "29", - "Max_C": "10.58" - }, - { - "Formula:": "HClO4", - "Beta0": "-0.000044", - "Beta1": "-0.0004062", - "Beta2": "0", - "Cphi": "-0.0000041", - "V_o": "44.1", - "Max_C": "7.657" - }, - { - "Formula:": "KCH3COO", - "Beta0": "-0.0003029", - "Beta1": "0.001099", - "Beta2": "0", - "Cphi": "0.000163", - "V_o": "49.7", - "Max_C": "3" - }, - { - "Formula:": "KHCO3", - "Beta0": "-0.004118", - "Beta1": "0.009972", - "Beta2": "0", - "Cphi": "0.003723", - "V_o": "32.4", - "Max_C": "0.9927" - }, - { - "Formula:": "Kbr", - "Beta0": "0.00002655", - "Beta1": "0.000352", - "Beta2": "0", - "Cphi": "0.00001061", - "V_o": "33.7", - "Max_C": "5.15" - }, - { - "Formula:": "K2CO3", - "Beta0": "0.0003036", - "Beta1": "0.002002", - "Beta2": "0", - "Cphi": "-0.00001749", - "V_o": "13.7", - "Max_C": "7.236" - }, - { - "Formula:": "KClO4", - "Beta0": "0.007989", - "Beta1": "-0.01589", - "Beta2": "0", - "Cphi": "-0.006796", - "V_o": "45.7", - "Max_C": "0.5209" - }, - { - "Formula:": "KClO4", - "Beta0": "-0.00005462", - "Beta1": "0.0007677", - "Beta2": "0", - "Cphi": "0.00003875", - "V_o": "26.8", - "Max_C": "4.819" - }, - { - "Formula:": "KCrO4", - "Beta0": "0.002546", - "Beta1": "-0.003975", - "Beta2": "0", - "Cphi": "-0.002894", - "V_o": "37.7", - "Max_C": "0.5344" - }, - { - "Formula:": "KH2PO4", - "Beta0": "-0.01553", - "Beta1": "0.03513", - "Beta2": "0", - "Cphi": "0.01295", - "V_o": "38.1", - "Max_C": "1.052" - }, - { - "Formula:": "KF", - "Beta0": "0.0001522", - "Beta1": "0.0002207", - "Beta2": "0", - "Cphi": "-0.0000107", - "V_o": "7.8", - "Max_C": "9.682" - }, - { - "Formula:": "K2HPO4", - "Beta0": "0.003047", - "Beta1": "-0.01139", - "Beta2": "0", - "Cphi": "-0.001433", - "V_o": "25.7", - "Max_C": "1.269" - }, - { - "Formula:": "KOH", - "Beta0": "0.0002293", - "Beta1": "0.0001509", - "Beta2": "0", - "Cphi": "-0.000015", - "V_o": "5", - "Max_C": "14" - }, - { - "Formula:": "KI", - "Beta0": "0.00005655", - "Beta1": "-0.0000666", - "Beta2": "0", - "Cphi": "-0.0000025", - "V_o": "45.2", - "Max_C": "8.58" - }, - { - "Formula:": "KNO3", - "Beta0": "-0.0000956", - "Beta1": "0.001052", - "Beta2": "0", - "Cphi": "0.00007173", - "V_o": "38", - "Max_C": "3.699" - }, - { - "Formula:": "KNO2", - "Beta0": "0.005617", - "Beta1": "-0.03184", - "Beta2": "0", - "Cphi": "-0.001442", - "V_o": "35.2", - "Max_C": "4.627" - }, - { - "Formula:": "K3PO4", - "Beta0": "-0.004567", - "Beta1": "0.0232", - "Beta2": "0", - "Cphi": "0.004585", - "V_o": "-3.6", - "Max_C": "0.6786" - }, - { - "Formula:": "K2SO4", - "Beta0": "-0.001179", - "Beta1": "0.006263", - "Beta2": "0", - "Cphi": "0.001473", - "V_o": "32", - "Max_C": "1.05" - }, - { - "Formula:": "KSCN", - "Beta0": "-0.001886", - "Beta1": "0.01131", - "Beta2": "0", - "Cphi": "0.0004367", - "V_o": "44.7", - "Max_C": "4.843" - }, - { - "Formula:": "PrCl3", - "Beta0": "0.0002134", - "Beta1": "-0.002257", - "Beta2": "0", - "Cphi": "-0.0000133", - "V_o": "10.9", - "Max_C": "3.891" - }, - { - "Formula:": "RbBr", - "Beta0": "0.0001276", - "Beta1": "0.00003187", - "Beta2": "0", - "Cphi": "-0.00001925", - "V_o": "38.8", - "Max_C": "4.948" - }, - { - "Formula:": "RbCl", - "Beta0": "0.0001066", - "Beta1": "0.0001653", - "Beta2": "0", - "Cphi": "-0.0000096", - "V_o": "31.9", - "Max_C": "6.146" - }, - { - "Formula:": "RbF", - "Beta0": "-0.0006142", - "Beta1": "0.001394", - "Beta2": "0", - "Cphi": "0.0002071", - "V_o": "12.9", - "Max_C": "3.363" - }, - { - "Formula:": "RbOH", - "Beta0": "0.001028", - "Beta1": "-0.008523", - "Beta2": "0", - "Cphi": "-0.00009437", - "V_o": "10.1", - "Max_C": "5.981" - }, - { - "Formula:": "RbI", - "Beta0": "0.0005434", - "Beta1": "-0.0009866", - "Beta2": "0", - "Cphi": "-0.0002034", - "V_o": "50.3", - "Max_C": "4.709" - }, - { - "Formula:": "RbNO3", - "Beta0": "0.00005016", - "Beta1": "0.001233", - "Beta2": "0", - "Cphi": "-0.00006796", - "V_o": "43.1", - "Max_C": "2.906" - }, - { - "Formula:": "Rb2SO4", - "Beta0": "0.01365", - "Beta1": "-0.06837", - "Beta2": "0", - "Cphi": "-0.00571", - "V_o": "42.2", - "Max_C": "1.605" - }, - { - "Formula:": "SmCl3", - "Beta0": "0.0001604", - "Beta1": "-0.002372", - "Beta2": "0", - "Cphi": "-0.000002", - "V_o": "11.1", - "Max_C": "3.64" - }, - { - "Formula:": "AgNO3", - "Beta0": "-0.02262", - "Beta1": "0.03271", - "Beta2": "0", - "Cphi": "0.0494", - "V_o": "28.3", - "Max_C": "0.1822" - }, - { - "Formula:": "NaCH3COO", - "Beta0": "0.0003546", - "Beta1": "-0.0006847", - "Beta2": "0", - "Cphi": "-0.0000788", - "V_o": "39.5", - "Max_C": "4.283" - }, - { - "Formula:": "NaHCO3", - "Beta0": "-0.0004402", - "Beta1": "0.00301", - "Beta2": "0", - "Cphi": "0.0004983", - "V_o": "22.2", - "Max_C": "1.1" - }, - { - "Formula:": "NaBrO3", - "Beta0": "0.0004794", - "Beta1": "-0.0007243", - "Beta2": "0", - "Cphi": "-0.0001687", - "V_o": "34.1", - "Max_C": "2.577" - }, - { - "Formula:": "NaBr", - "Beta0": "0.00004333", - "Beta1": "0.0002528", - "Beta2": "0", - "Cphi": "-0.0000014", - "V_o": "23.5", - "Max_C": "8.376" - }, - { - "Formula:": "Na2CO3", - "Beta0": "0.0006672", - "Beta1": "0.000391", - "Beta2": "0", - "Cphi": "-0.0001041", - "V_o": "-6.7", - "Max_C": "2.979" - }, - { - "Formula:": "NaClO4", - "Beta0": "0.0001057", - "Beta1": "0.0002797", - "Beta2": "0", - "Cphi": "-0.000009971", - "V_o": "35.5", - "Max_C": "3.507" - }, - { - "Formula:": "NaCl", - "Beta0": "0.0001116", - "Beta1": "0.00007507", - "Beta2": "0", - "Cphi": "-0.0000102", - "V_o": "16.6", - "Max_C": "6.1" - }, - { - "Formula:": "NaCrO4", - "Beta0": "0.0005722", - "Beta1": "-0.001298", - "Beta2": "0", - "Cphi": "-0.0000595", - "V_o": "17.3", - "Max_C": "4.234" - }, - { - "Formula:": "NaH2PO4", - "Beta0": "-0.00008958", - "Beta1": "0.003652", - "Beta2": "0", - "Cphi": "0.00009716", - "V_o": "27.9", - "Max_C": "5.557" - }, - { - "Formula:": "NaF", - "Beta0": "0.002113", - "Beta1": "-0.003857", - "Beta2": "0", - "Cphi": "-0.001535", - "V_o": "-2.4", - "Max_C": "0.9923" - }, - { - "Formula:": "NaHCO2", - "Beta0": "-0.001729", - "Beta1": "0.001149", - "Beta2": "0", - "Cphi": "0.00009071", - "V_o": "24.9", - "Max_C": "3.458" - }, - { - "Formula:": "Na2HPO4", - "Beta0": "0.007018", - "Beta1": "-0.01855", - "Beta2": "0", - "Cphi": "-0.006621", - "V_o": "5.3", - "Max_C": "0.5844" - }, - { - "Formula:": "NaOH", - "Beta0": "0.000218", - "Beta1": "0.0005212", - "Beta2": "0", - "Cphi": "-0.0000107", - "V_o": "-5.2", - "Max_C": "10.88" - }, - { - "Formula:": "NaI", - "Beta0": "0.000053", - "Beta1": "-0.00001965", - "Beta2": "0", - "Cphi": "-0.000003742", - "V_o": "35", - "Max_C": "8.491" - }, - { - "Formula:": "NaNO3", - "Beta0": "0.00004904", - "Beta1": "0.0006559", - "Beta2": "0", - "Cphi": "0.000002789", - "V_o": "27.8", - "Max_C": "10.76" - }, - { - "Formula:": "NaClO4", - "Beta0": "-0.0000745", - "Beta1": "0.000581", - "Beta2": "0", - "Cphi": "0.00003023", - "V_o": "42.9", - "Max_C": "5.914" - }, - { - "Formula:": "Na3PO4", - "Beta0": "-0.002545", - "Beta1": "0.01227", - "Beta2": "0", - "Cphi": "0.00337", - "V_o": "-25", - "Max_C": "0.6657" - }, - { - "Formula:": "Na2SO4", - "Beta0": "0.0004129", - "Beta1": "0.001954", - "Beta2": "0", - "Cphi": "-0.000037", - "V_o": "11.6", - "Max_C": "4.694" - }, - { - "Formula:": "NaSCN", - "Beta0": "0.00002294", - "Beta1": "0.00132", - "Beta2": "0", - "Cphi": "0.00001076", - "V_o": "34.5", - "Max_C": "11.39" - }, - { - "Formula:": "Na2S2O3", - "Beta0": "0.0004842", - "Beta1": "-0.002513", - "Beta2": "0", - "Cphi": "-0.00004894", - "V_o": "31.5", - "Max_C": "3.877" - }, - { - "Formula:": "SrBr2", - "Beta0": "0.007083", - "Beta1": "-0.04615", - "Beta2": "0", - "Cphi": "-0.002154", - "V_o": "31.2", - "Max_C": "2.082" - }, - { - "Formula:": "SrCl2", - "Beta0": "-0.0001879", - "Beta1": "0.000902", - "Beta2": "0", - "Cphi": "0.0003076", - "V_o": "17.4", - "Max_C": "2.5" - }, - { - "Formula:": "SrI2", - "Beta0": "0.001036", - "Beta1": "-0.005949", - "Beta2": "0", - "Cphi": "-0.0004075", - "V_o": "54.2", - "Max_C": "1.953" - }, - { - "Formula:": "Sr(NO3)2", - "Beta0": "-0.00003284", - "Beta1": "0.002829", - "Beta2": "0", - "Cphi": "0.00005989", - "V_o": "39.8", - "Max_C": "3.677" - }, - { - "Formula:": "Sr(ClO4)2", - "Beta0": "0.0001766", - "Beta1": "0.0009002", - "Beta2": "0", - "Cphi": "-0.00000532", - "V_o": "70", - "Max_C": "5.694" - }, - { - "Formula:": "UO2Cl2", - "Beta0": "-0.001859", - "Beta1": "0.01198", - "Beta2": "0", - "Cphi": "0.0009958", - "V_o": "41.5", - "Max_C": "1.61" - }, - { - "Formula:": "UO2(NO3)2", - "Beta0": "-0.003023", - "Beta1": "0.01065", - "Beta2": "0", - "Cphi": "0.002546", - "V_o": "63.9", - "Max_C": "0.8309" - }, - { - "Formula:": "UO2SO4", - "Beta0": "0.006991", - "Beta1": "-0.01624", - "Beta2": "0", - "Cphi": "-0.008161", - "V_o": "19.9", - "Max_C": "1.344" - }, - { - "Formula:": "YCl3", - "Beta0": "0.0001755", - "Beta1": "-0.00221", - "Beta2": "1.12", - "Cphi": "-0.000008892", - "V_o": "12.6", - "Max_C": "3.948" - }, - { - "Formula:": "YNO3", - "Beta0": "0.0001792", - "Beta1": "-0.002485", - "Beta2": "0", - "Cphi": "0.000003738", - "V_o": "46.2", - "Max_C": "1.058" - }, - { - "Formula:": "ZnBr2", - "Beta0": "0.001058", - "Beta1": "0.0007117", - "Beta2": "0", - "Cphi": "-0.0003739", - "V_o": "20", - "Max_C": "1.999" - }, - { - "Formula:": "ZnCl2", - "Beta0": "0.0001075", - "Beta1": "0.01003", - "Beta2": "0", - "Cphi": "0.0001495", - "V_o": "2", - "Max_C": "2.03" - }, - { - "Formula:": "ZnI2", - "Beta0": "0.00006577", - "Beta1": "-0.001513", - "Beta2": "0", - "Cphi": "0.00002018", - "V_o": "50.8", - "Max_C": "2.892" - }, - { - "Formula:": "Zn(NO3)2", - "Beta0": "0.0003004", - "Beta1": "-0.003951", - "Beta2": "0", - "Cphi": "-0.00003529", - "V_o": "36.4", - "Max_C": "5" - }, - { - "Formula:": "Zn(ClO4)2", - "Beta0": "0.00007755", - "Beta1": "-0.0009444", - "Beta2": "0", - "Cphi": "0.00002731", - "V_o": "63", - "Max_C": "3.493" - }, - { - "Formula:": "ZnSO4", - "Beta0": "0.00155", - "Beta1": "-0.004269", - "Beta2": "0.0965", - "Cphi": "-0.0004204", - "V_o": "-7.6", - "Max_C": "3.403" - } - ] diff --git a/src/pyEQL/database/pitzer_volume.tsv b/src/pyEQL/database/pitzer_volume.tsv deleted file mode 100644 index 1a5a1bdc..00000000 --- a/src/pyEQL/database/pitzer_volume.tsv +++ /dev/null @@ -1,132 +0,0 @@ -Name: pitzer_parameters_volume -Description: Beta0, Beta1, Beta2, Cphi, and V_o parameters for calculating apparent molar volume according to the Pitzer ion interaction model -Unit: None -Reference: May, P. M., Rowland, D., Hefter, G., & Kanigsberger, E. (2011). A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25C. Journal of Chemical & Engineering Data, 56(12), 5066-5077. doi:10.1021/je2009329 -Temperature: 25 degC -Pressure: 1 atm -Ionic Strength: -Uncertainty: -Uncertainty Type: -Comment: Copyright 2011 American Chemical Society. Used with permission. - -Key: Beta0 Beta1 Beta2 Cphi V_o Max_C -Al2(SO4)3 0.0001082 -0.0176 25.74 0.000204 -42.4 1.063 -NH4Br 0.0009447 -0.005184 0 -0.0001633 42.6 7.393 -NH4Cl 0.00002909 0.0002654 0 -0.0001633 35.7 7.379 -NH4I -0.00007129 -0.0004257 0 0.00002706 54.1 7.474 -NH4NO3 0.000001742 0.0002926 0 0.000000424 46.9 20 -NH4ClO4 -0.01683 0.04424 0 0.008742 62 1.868 -NH4SO4 0.0001764 0.002529 0 -0.000001225 49.8 5.48 -BaCl2 -0.0005681 0.003069 0 0.0004377 23.1 1.623 -Ba(NO3)2 -0.001117 0.004513 0 0.005325 45.5 0.35 -Cd(NO3)2 -0.0001585 0.0006157 0 0.00009018 43 3 -CdSO4 -0.00004448 0.002519 0.3064 0.001607 -6 2.024 -CsBr 0.00007096 0.0002329 0 -0.0000052 46 4.731 -CsCl 0.00008174 0.0004061 0 -0.0000076 39.1 10.6 -CsF 0.0002505 -0.0002001 0 -0.00009591 20.1 3.391 -CsI 0.0001948 -0.0002476 0 -0.00007298 57.5 2.18 -CsNO3 -0.003658 0.01879 0 0.002551 35 1.282 -Cs2SO4 0.0007906 0.002396 0 -0.00001989 40 3.816 -CaBr2 0.0004783 -0.002234 0 -0.0001828 31.5 2.595 -CaCl2 0.0003049 -0.003313 0 0.00004089 20 5 -Ca(NO3)2 0.0002862 -0.001099 0 -0.0000281 40.1 5.918 -CoCl2 0.000249 -0.002144 0 -0.0000311 11.6 3.351 -Co(NO3)2 0.0001975 -0.001826 0 -0.00001095 34 3.644 -CuCl2 0.000143 0.001121 0 0.00000571 10 3.603 -Cu(NO3)2 -0.0007436 0.005543 0 0.000328 30.2 2.867 -CuSO4 0.001499 -0.008124 0.2203 -0.0002589 -6 1.418 -EuCl3 -0.00002235 0.001708 0 0.00003954 9.7 3.589 -GdCl3 0.000189 -0.003143 0 -0.0000144 13.5 3.591 -HI 0.0002796 -0.001984 0 -0.00002604 36.2 7.422 -HBr -0.000004176 -0.000453 0 -0.000000208 24.7 8.493 -HCl 0.00000614 -0.0000571 0 0.000000536 17.8 10.54 -FeCl2 -0.001938 0.008436 0 0.001231 12.2 1.49 -FeCl3 -0.0001865 -0.001726 0 0.00009595 25 2.055 -LaCl3 0.0002055 -0.001878 0 -0.0000158 14.3 3.896 -Pb(NO3)2 -0.001126 0.009357 0 0.0007057 42.5 1.5 -LiCH3COO 0.2285 -0.3546 0 -0.3956 39.8 0.305 -LiBr 0.00005254 -0.00008455 0 -0.00001038 23.8 10.63 -LiCl 0.000112 -0.0002186 0 -0.00001729 16.9 8.288 -LiOH 0.00006931 0.0006398 0 0.00001253 -4.9 4.9 -LiI -0.0006691 0.001811 0 0.000192 35.3 2.906 -LiNO3 -0.000108 0.0009862 0 0.00001359 28.1 12.87 -LiClO4 0.00001216 -0.00003995 0 0.000002271 43.2 4.423 -Li2SO4 -0.000000641 0.002637 0 0.00006592 12.2 3.125 -Mg(CH3COO)2 0.0006679 -0.0002526 0 0.0001019 60.2 0.573 -MgBr2 0.0003715 -0.001361 0 -0.00005296 28.2 5.431 -MgCl2 0.0001747 -0.0007983 0 -0.0000176 14.4 5.411 -MgI2 -0.0003579 0.0005617 0 0.00007818 51.2 4.965 -Mg(NO3)2 -0.00004771 0.001289 0 0.00004135 36.8 4.132 -Mg(ClO4)2 -0.000456 0.001183 0 0.0001487 67 3.774 -MgSO4 0.001258 -0.003115 0.2054 -0.00035 -7.2 3.045 -MnCl2 0.00008053 0.0002428 0 -0.000072 17.9 4.87 -MnSO4 0.001401 0.008694 -0.6453 -0.0003672 -3.7 4.059 -NdCl3 0.0001766 -0.002234 0 0.00000153 10.1 2.446 -NiCl2 0.000931 -0.009151 0 -0.0002144 11.6 4 -Ni(NO3)2 0.0007228 -0.007909 0 -0.0001295 34 5.473 -NiSO4 -0.0009428 0.008912 -0.1698 0.0008331 -10 2.513 -HNO3 -0.0000467 0.00000804 0 0.00001148 29 10.58 -HClO4 -0.000044 -0.0004062 0 -0.0000041 44.1 7.657 -KCH3COO -0.0003029 0.001099 0 0.000163 49.7 3 -KHCO3 -0.004118 0.009972 0 0.003723 32.4 0.9927 -Kbr 0.00002655 0.000352 0 0.00001061 33.7 5.15 -K2CO3 0.0003036 0.002002 0 -0.00001749 13.7 7.236 -KClO4 0.007989 -0.01589 0 -0.006796 45.7 0.5209 -KClO4 -0.00005462 0.0007677 0 0.00003875 26.8 4.819 -KCrO4 0.002546 -0.003975 0 -0.002894 37.7 0.5344 -KH2PO4 -0.01553 0.03513 0 0.01295 38.1 1.052 -KF 0.0001522 0.0002207 0 -0.0000107 7.8 9.682 -K2HPO4 0.003047 -0.01139 0 -0.001433 25.7 1.269 -KOH 0.0002293 0.0001509 0 -0.000015 5 14 -KI 0.00005655 -0.0000666 0 -0.0000025 45.2 8.58 -KNO3 -0.0000956 0.001052 0 0.00007173 38 3.699 -KNO2 0.005617 -0.03184 0 -0.001442 35.2 4.627 -K3PO4 -0.004567 0.0232 0 0.004585 -3.6 0.6786 -K2SO4 -0.001179 0.006263 0 0.001473 32 1.05 -KSCN -0.001886 0.01131 0 0.0004367 44.7 4.843 -PrCl3 0.0002134 -0.002257 0 -0.0000133 10.9 3.891 -RbBr 0.0001276 0.00003187 0 -0.00001925 38.8 4.948 -RbCl 0.0001066 0.0001653 0 -0.0000096 31.9 6.146 -RbF -0.0006142 0.001394 0 0.0002071 12.9 3.363 -RbOH 0.001028 -0.008523 0 -0.00009437 10.1 5.981 -RbI 0.0005434 -0.0009866 0 -0.0002034 50.3 4.709 -RbNO3 0.00005016 0.001233 0 -0.00006796 43.1 2.906 -Rb2SO4 0.01365 -0.06837 0 -0.00571 42.2 1.605 -SmCl3 0.0001604 -0.002372 0 -0.000002 11.1 3.64 -AgNO3 -0.02262 0.03271 0 0.0494 28.3 0.1822 -NaCH3COO 0.0003546 -0.0006847 0 -0.0000788 39.5 4.283 -NaHCO3 -0.0004402 0.00301 0 0.0004983 22.2 1.1 -NaBrO3 0.0004794 -0.0007243 0 -0.0001687 34.1 2.577 -NaBr 0.00004333 0.0002528 0 -0.0000014 23.5 8.376 -Na2CO3 0.0006672 0.000391 0 -0.0001041 -6.7 2.979 -NaClO4 0.0001057 0.0002797 0 -0.000009971 35.5 3.507 -NaCl 0.0001116 0.00007507 0 -0.0000102 16.6 6.1 -NaCrO4 0.0005722 -0.001298 0 -0.0000595 17.3 4.234 -NaH2PO4 -0.00008958 0.003652 0 0.00009716 27.9 5.557 -NaF 0.002113 -0.003857 0 -0.001535 -2.4 0.9923 -NaHCO2 -0.001729 0.001149 0 0.00009071 24.9 3.458 -Na2HPO4 0.007018 -0.01855 0 -0.006621 5.3 0.5844 -NaOH 0.000218 0.0005212 0 -0.0000107 -5.2 10.88 -NaI 0.000053 -0.00001965 0 -0.000003742 35 8.491 -NaNO3 0.00004904 0.0006559 0 0.000002789 27.8 10.76 -NaClO4 -0.0000745 0.000581 0 0.00003023 42.9 5.914 -Na3PO4 -0.002545 0.01227 0 0.00337 -25 0.6657 -Na2SO4 0.0004129 0.001954 0 -0.000037 11.6 4.694 -NaSCN 0.00002294 0.00132 0 0.00001076 34.5 11.39 -Na2S2O3 0.0004842 -0.002513 0 -0.00004894 31.5 3.877 -SrBr2 0.007083 -0.04615 0 -0.002154 31.2 2.082 -SrCl2 -0.0001879 0.000902 0 0.0003076 17.4 2.5 -SrI2 0.001036 -0.005949 0 -0.0004075 54.2 1.953 -Sr(NO3)2 -0.00003284 0.002829 0 0.00005989 39.8 3.677 -Sr(ClO4)2 0.0001766 0.0009002 0 -0.00000532 70 5.694 -UO2Cl2 -0.001859 0.01198 0 0.0009958 41.5 1.61 -UO2(NO3)2 -0.003023 0.01065 0 0.002546 63.9 0.8309 -UO2SO4 0.006991 -0.01624 0 -0.008161 19.9 1.344 -YCl3 0.0001755 -0.00221 1.12 -0.000008892 12.6 3.948 -YNO3 0.0001792 -0.002485 0 0.000003738 46.2 1.058 -ZnBr2 0.001058 0.0007117 0 -0.0003739 20 1.999 -ZnCl2 0.0001075 0.01003 0 0.0001495 2 2.03 -ZnI2 0.00006577 -0.001513 0 0.00002018 50.8 2.892 -Zn(NO3)2 0.0003004 -0.003951 0 -0.00003529 36.4 5 -Zn(ClO4)2 0.00007755 -0.0009444 0 0.00002731 63 3.493 -ZnSO4 0.00155 -0.004269 0.0965 -0.0004204 -7.6 3.403 diff --git a/src/pyEQL/database/pyeql_db.json b/src/pyEQL/database/pyeql_db.json new file mode 100755 index 00000000..3a32ea60 --- /dev/null +++ b/src/pyEQL/database/pyeql_db.json @@ -0,0 +1,42926 @@ +[ + { + "formula": "H2O(aq)", + "charge": 0, + "molecular_weight": "18.01528 g/mol", + "elements": "[Element H, Element O]", + "chemsys": "H-O", + "pmg_ion": "H2 O1 (aq)", + "formula_html": "H2O", + "formula_latex": "H$_{2}$O", + "formula_hill": "H2 O", + "formula_pretty": "H2O", + "oxi_state_guesses": [ + { + "H": 1, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": null, + "radius_hydrated": null, + "radius_vdw": null, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaCl(aq)", + "charge": 0, + "molecular_weight": "58.44276928000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Na", + "pmg_ion": { + "Na": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaCl", + "formula_latex": "NaCl", + "formula_hill": "Cl Na", + "formula_pretty": "NaCl", + "oxi_state_guesses": [ + { + "Na": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.07831 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2677 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000864 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.148 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001116 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "7.507e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.02e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "16.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.1 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "P(HO2)2[-1]", + "charge": -1, + "molecular_weight": "96.98724200000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-P", + "pmg_ion": { + "H": 2, + "P": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "P(HO2)2-1", + "formula_latex": "P(HO$_{2}$)$_{2}$$^{-1}$", + "formula_hill": "H2 O4 P", + "formula_pretty": "P(HO2)2^-1", + "oxi_state_guesses": [ + { + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "32.9 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.59e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CN[-1]", + "charge": -1, + "molecular_weight": "26.017400000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-N", + "pmg_ion": { + "C": 1, + "N": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CN-1", + "formula_latex": "CN$^{-1}$", + "formula_hill": "C N", + "formula_pretty": "CN^-1", + "oxi_state_guesses": [ + { + "C": 2, + "N": -3 + }, + { + "C": -4, + "N": 3 + }, + { + "C": -2, + "N": 1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.91 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-278.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "2.077e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.024 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Ni(NO3)2(aq)", + "charge": 0, + "molecular_weight": "182.70319999999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ni", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-Ni-O", + "pmg_ion": { + "Ni": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ni(NO3)2", + "formula_latex": "Ni(NO$_{3}$)$_{2}$", + "formula_hill": "N2 Ni O6", + "formula_pretty": "Ni(NO3)2", + "oxi_state_guesses": [ + { + "Ni": 2, + "N": 5, + "O": -2 + }, + { + "Ni": 4, + "N": 4, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.315 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.195 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0049 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.51 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0007228 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.007909 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001295 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "34.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.473 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "P(OH)2[-1]", + "charge": -1, + "molecular_weight": "64.988442 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-P", + "pmg_ion": { + "H": 2, + "P": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "P(OH)2-1", + "formula_latex": "P(OH)$_{2}$$^{-1}$", + "formula_hill": "H2 O2 P", + "formula_pretty": "P(OH)2^-1", + "oxi_state_guesses": [ + { + "H": -1, + "P": 5, + "O": -2 + }, + { + "H": 0, + "P": 3, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.225e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "N[-0.33333333]", + "charge": -1, + "molecular_weight": "42.0201 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "N", + "pmg_ion": { + "N": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "N-1", + "formula_latex": "N$^{-1}$", + "formula_hill": "N3", + "formula_pretty": "N^-1", + "oxi_state_guesses": [ + { + "N": -0.3333333333333333 + } + ], + "n_atoms": 3, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.837e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.018 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Mo[+3]", + "charge": 3, + "molecular_weight": "95.94 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mo", + "@version": null + } + ], + "chemsys": "Mo", + "pmg_ion": { + "Mo": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mo+3", + "formula_latex": "Mo$^{+3}$", + "formula_hill": "Mo", + "formula_pretty": "Mo^+3", + "oxi_state_guesses": [ + { + "Mo": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.83 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4250.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbNO3(aq)", + "charge": 0, + "molecular_weight": "147.47269999999997 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Rb", + "pmg_ion": { + "Rb": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbNO3", + "formula_latex": "RbNO$_{3}$", + "formula_hill": "N O3 Rb", + "formula_pretty": "RbNO3", + "oxi_state_guesses": [ + { + "Rb": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.08139 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001116 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005955 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "5.016e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001233 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-6.796e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "43.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.906 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Th(NO3)4(aq)", + "charge": 0, + "molecular_weight": "480.05766 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Th", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Th", + "pmg_ion": { + "Th": 1, + "N": 4, + "O": 12, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Th(NO3)4", + "formula_latex": "Th(NO$_{3}$)$_{4}$", + "formula_hill": "N4 O12 Th", + "formula_pretty": "Th(NO3)4", + "oxi_state_guesses": [ + { + "Th": 4, + "N": 5, + "O": -2 + } + ], + "n_atoms": 17, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.45 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.8219 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "17.68 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.1081 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "IrO4[-1]", + "charge": -1, + "molecular_weight": "256.2146 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ir", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ir-O", + "pmg_ion": { + "Ir": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "IrO4-1", + "formula_latex": "IrO$_{4}$$^{-1}$", + "formula_hill": "Ir O4", + "formula_pretty": "IrO4^-1", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "GdCl3(aq)", + "charge": 0, + "molecular_weight": "263.60900000000004 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Gd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Gd", + "pmg_ion": { + "Gd": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "GdCl3", + "formula_latex": "GdCl$_{3}$", + "formula_hill": "Cl3 Gd", + "formula_pretty": "GdCl3", + "oxi_state_guesses": [ + { + "Gd": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.34 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6129 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.359 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0197 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.59 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000189 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003143 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.44e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "13.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.591 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sb(OH)6[-1]", + "charge": -1, + "molecular_weight": "223.80404 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-O-Sb", + "pmg_ion": { + "Sb": 1, + "O": 6, + "H": 6, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sb(OH)6-1", + "formula_latex": "Sb(OH)$_{6}$$^{-1}$", + "formula_hill": "H6 O6 Sb", + "formula_pretty": "Sb(OH)6^-1", + "oxi_state_guesses": [ + { + "Sb": 5, + "O": -2, + "H": 1 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.49e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na[+1]", + "charge": 1, + "molecular_weight": "22.98976928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + } + ], + "chemsys": "Na", + "pmg_ion": { + "Na": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na+1", + "formula_latex": "Na$^{+1}$", + "formula_hill": "Na", + "formula_pretty": "Na^+1", + "oxi_state_guesses": [ + { + "Na": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.58 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-5.0 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.02 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-427.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.334e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.085 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "3.62 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "ZnI2(aq)", + "charge": 0, + "molecular_weight": "319.21794 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Zn", + "pmg_ion": { + "Zn": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ZnI2", + "formula_latex": "ZnI$_{2}$", + "formula_hill": "I2 Zn", + "formula_pretty": "ZnI2", + "oxi_state_guesses": [ + { + "Zn": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.526 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.317 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.08623 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.75 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "6.577e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001513 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "2.018e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "50.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.892 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "AsO4[-3]", + "charge": -3, + "molecular_weight": "138.9192 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "As", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "As-O", + "pmg_ion": { + "As": 1, + "O": 4, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "AsO4-3", + "formula_latex": "AsO$_{4}$$^{-3}$", + "formula_hill": "As O4", + "formula_pretty": "AsO4^-3", + "oxi_state_guesses": [ + { + "As": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.85 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.48 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2901.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Hf[+4]", + "charge": 4, + "molecular_weight": "178.49 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Hf", + "@version": null + } + ], + "chemsys": "Hf", + "pmg_ion": { + "Hf": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Hf+4", + "formula_latex": "Hf$^{+4}$", + "formula_hill": "Hf", + "formula_pretty": "Hf^+4", + "oxi_state_guesses": [ + { + "Hf": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.85 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.23 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.71 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-7118.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "UO2[+1]", + "charge": 1, + "molecular_weight": "270.02771 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-U", + "pmg_ion": { + "U": 1, + "O": 2, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "UO2+1", + "formula_latex": "UO$_{2}$$^{+1}$", + "formula_hill": "O2 U", + "formula_pretty": "UO2^+1", + "oxi_state_guesses": [ + { + "U": 5, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.8 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pr[+2]", + "charge": 2, + "molecular_weight": "140.90765 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pr", + "@version": null + } + ], + "chemsys": "Pr", + "pmg_ion": { + "Pr": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pr+2", + "formula_latex": "Pr$^{+2}$", + "formula_hill": "Pr", + "formula_pretty": "Pr^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.4 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1420.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sm[+3]", + "charge": 3, + "molecular_weight": "150.36 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sm", + "@version": null + } + ], + "chemsys": "Sm", + "pmg_ion": { + "Sm": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sm+3", + "formula_latex": "Sm$^{+3}$", + "formula_hill": "Sm", + "formula_pretty": "Sm^+3", + "oxi_state_guesses": [ + { + "Sm": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.0979999999999999 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.36 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.14 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3456.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.08e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.599 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "RbCl(aq)", + "charge": 0, + "molecular_weight": "120.9208 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Rb", + "pmg_ion": { + "Rb": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbCl", + "formula_latex": "RbCl", + "formula_hill": "Cl Rb", + "formula_pretty": "RbCl", + "oxi_state_guesses": [ + { + "Rb": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04469 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.1443 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00135 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001066 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0001653 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-9.6e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "31.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.146 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Mn[+3]", + "charge": 3, + "molecular_weight": "54.938045 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mn", + "@version": null + } + ], + "chemsys": "Mn", + "pmg_ion": { + "Mn": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mn+3", + "formula_latex": "Mn$^{+3}$", + "formula_hill": "Mn", + "formula_pretty": "Mn^+3", + "oxi_state_guesses": [ + { + "Mn": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.785 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.05 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4520.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ag[+1]", + "charge": 1, + "molecular_weight": "107.8682 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ag", + "@version": null + } + ], + "chemsys": "Ag", + "pmg_ion": { + "Ag": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ag+1", + "formula_latex": "Ag$^{+1}$", + "formula_hill": "Ag", + "formula_pretty": "Ag^+1", + "oxi_state_guesses": [ + { + "Ag": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.29 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.41 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.15 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-492.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.648e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.09 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Nd[+2]", + "charge": 2, + "molecular_weight": "144.242 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Nd", + "@version": null + } + ], + "chemsys": "Nd", + "pmg_ion": { + "Nd": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Nd+2", + "formula_latex": "Nd$^{+2}$", + "formula_hill": "Nd", + "formula_pretty": "Nd^+2", + "oxi_state_guesses": [ + { + "Nd": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1448.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pb(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "406.1012 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O-Pb", + "pmg_ion": { + "Pb": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pb(ClO4)2", + "formula_latex": "Pb(ClO$_{4}$)$_{2}$", + "formula_hill": "Cl2 O8 Pb", + "formula_pretty": "Pb(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.02 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3328 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.658 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00885 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "12.58 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KF(aq)", + "charge": 0, + "molecular_weight": "58.0967032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-K", + "pmg_ion": { + "K": 1, + "F": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KF", + "formula_latex": "KF", + "formula_hill": "F K", + "formula_pretty": "KF", + "oxi_state_guesses": [ + { + "K": 1, + "F": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.08286 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2004 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000505 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001522 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002207 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.07e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "7.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "9.682 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KF(aq)", + "charge": 0, + "molecular_weight": "58.0967032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-K", + "pmg_ion": { + "K": 1, + "F": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KF", + "formula_latex": "KF", + "formula_hill": "F K", + "formula_pretty": "KF", + "oxi_state_guesses": [ + { + "K": 1, + "F": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.08286 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2004 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000505 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "2.655e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.000352 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.061e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "33.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.15 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H2CO3(aq)", + "charge": 0, + "molecular_weight": "62.02477999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "H": 2, + "C": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H2CO3", + "formula_latex": "H$_{2}$CO$_{3}$", + "formula_hill": "C H2 O3", + "formula_pretty": "H2CO3", + "oxi_state_guesses": [ + { + "H": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsF(aq)", + "charge": 0, + "molecular_weight": "151.9038551 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "Cs-F", + "pmg_ion": { + "Cs": 1, + "F": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsF", + "formula_latex": "CsF", + "formula_hill": "Cs F", + "formula_pretty": "CsF", + "oxi_state_guesses": [ + { + "Cs": 1, + "F": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1237 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.324 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00305 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002505 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0002001 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-9.591e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "20.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.391 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Mg(NO3)2(aq)", + "charge": 0, + "molecular_weight": "148.3148 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Mg-N-O", + "pmg_ion": { + "Mg": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mg(NO3)2", + "formula_latex": "Mg(NO$_{3}$)$_{2}$", + "formula_hill": "Mg N2 O6", + "formula_pretty": "Mg(NO3)2", + "oxi_state_guesses": [ + { + "Mg": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3405 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.672 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00901 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-4.771e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001289 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "4.135e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "36.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.132 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H[+1]", + "charge": 1, + "molecular_weight": "1.00794 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H", + "pmg_ion": { + "H": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H+1", + "formula_latex": "H$^{+1}$", + "formula_hill": "H", + "formula_pretty": "H^+1", + "oxi_state_guesses": [ + { + "H": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-3.8 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1108.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.311e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.068 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "9.55 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Cd[+2]", + "charge": 2, + "molecular_weight": "112.411 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cd", + "@version": null + } + ], + "chemsys": "Cd", + "pmg_ion": { + "Cd": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cd+2", + "formula_latex": "Cd$^{+2}$", + "formula_hill": "Cd", + "formula_pretty": "Cd^+2", + "oxi_state_guesses": [ + { + "Cd": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.09 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.26 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.95 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1843.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.19e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.321 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "HF2[-1]", + "charge": -1, + "molecular_weight": "39.004746399999995 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-H", + "pmg_ion": { + "H": 1, + "F": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HF2-1", + "formula_latex": "HF$_{2}$$^{-1}$", + "formula_hill": "F2 H", + "formula_pretty": "HF2^-1", + "oxi_state_guesses": [ + { + "H": 1, + "F": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.997e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "WO4[-2]", + "charge": -2, + "molecular_weight": "247.8376 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "W", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-W", + "pmg_ion": { + "W": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "WO4-2", + "formula_latex": "WO$_{4}$$^{-2}$", + "formula_hill": "O4 W", + "formula_pretty": "WO4^-2", + "oxi_state_guesses": [ + { + "W": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1318.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.19e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "TlH(C3O)2.4H2O(aq)", + "charge": 0, + "molecular_weight": "381.51536 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O-Tl", + "pmg_ion": { + "Tl": 1, + "C": 6, + "H": 9, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "TlH(C3O)2.4H2O", + "formula_latex": "TlH(C$_{3}$O)$_{2.4}$H$_{2}$O", + "formula_hill": "C6 H9 O6 Tl", + "formula_pretty": "TlH(C3O)2.4H2O", + "oxi_state_guesses": [ + { + "Tl": 1, + "C": 0.3333333333333333, + "H": 1, + "O": -2 + }, + { + "Tl": 3, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Tl": 1, + "C": 0.6666666666666666, + "H": 0.7777777777777778, + "O": -2 + }, + { + "Tl": 1, + "C": 1, + "H": 0.5555555555555556, + "O": -2 + }, + { + "Tl": 3, + "C": 0.3333333333333333, + "H": 0.7777777777777778, + "O": -2 + }, + { + "Tl": 1, + "C": 1.3333333333333333, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Tl": 3, + "C": 0.6666666666666666, + "H": 0.5555555555555556, + "O": -2 + }, + { + "Tl": 1, + "C": 1.6666666666666667, + "H": 0.1111111111111111, + "O": -2 + }, + { + "Tl": 3, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Tl": 3, + "C": 1.3333333333333333, + "H": 0.1111111111111111, + "O": -2 + }, + { + "Tl": 1, + "C": 2, + "H": -0.1111111111111111, + "O": -2 + }, + { + "Tl": 1, + "C": 2.3333333333333335, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Tl": 3, + "C": 1.6666666666666667, + "H": -0.1111111111111111, + "O": -2 + }, + { + "Tl": 1, + "C": 2.6666666666666665, + "H": -0.5555555555555556, + "O": -2 + }, + { + "Tl": 3, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Tl": 1, + "C": 3, + "H": -0.7777777777777778, + "O": -2 + }, + { + "Tl": 3, + "C": 2.3333333333333335, + "H": -0.5555555555555556, + "O": -2 + }, + { + "Tl": 3, + "C": 2.6666666666666665, + "H": -0.7777777777777778, + "O": -2 + }, + { + "Tl": 1, + "C": 3.3333333333333335, + "H": -1, + "O": -2 + }, + { + "Tl": 3, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 22, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.005551 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.04775 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00085 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K4Fe(CN)6(aq)", + "charge": 0, + "molecular_weight": "368.34260000000006 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-Fe-K-N", + "pmg_ion": { + "K": 4, + "Fe": 1, + "C": 6, + "N": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K4Fe(CN)6", + "formula_latex": "K$_{4}$Fe(CN)$_{6}$", + "formula_hill": "C6 Fe K4 N6", + "formula_pretty": "K4Fe(CN)6", + "oxi_state_guesses": [ + { + "K": 1, + "Fe": 3, + "C": 1.8333333333333333, + "N": -3 + }, + { + "K": 1, + "Fe": 2, + "C": 2, + "N": -3 + }, + { + "K": 1, + "Fe": 3, + "C": 1.6666666666666667, + "N": -2.8333333333333335 + }, + { + "K": 1, + "Fe": 3, + "C": 1.5, + "N": -2.6666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": 1.3333333333333333, + "N": -2.3333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": 1.6666666666666667, + "N": -2.6666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": 1.8333333333333333, + "N": -2.8333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": 1, + "N": -2 + }, + { + "K": 1, + "Fe": 3, + "C": 1.1666666666666667, + "N": -2.3333333333333335 + }, + { + "K": 1, + "Fe": 3, + "C": 0.5, + "N": -1.6666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": 0.6666666666666666, + "N": -1.6666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": 0.8333333333333334, + "N": -2 + }, + { + "K": 1, + "Fe": 3, + "C": 1.3333333333333333, + "N": -2.5 + }, + { + "K": 1, + "Fe": 2, + "C": 1.5, + "N": -2.5 + }, + { + "K": 1, + "Fe": 3, + "C": 1, + "N": -2.1666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": 0.3333333333333333, + "N": -1.5 + }, + { + "K": 1, + "Fe": 2, + "C": 0, + "N": -1 + }, + { + "K": 1, + "Fe": 3, + "C": 0.16666666666666666, + "N": -1.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": 0.6666666666666666, + "N": -1.8333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": 0.3333333333333333, + "N": -1.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": 1.1666666666666667, + "N": -2.1666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": 0.5, + "N": -1.5 + }, + { + "K": 1, + "Fe": 2, + "C": -0.3333333333333333, + "N": -0.6666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -0.16666666666666666, + "N": -1 + }, + { + "K": 1, + "Fe": 2, + "C": 0.8333333333333334, + "N": -1.8333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -0.8333333333333334, + "N": -0.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -0.6666666666666666, + "N": -0.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -0.5, + "N": -0.6666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": 0, + "N": -1.1666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": 0.16666666666666666, + "N": -1.1666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -0.3333333333333333, + "N": -0.8333333333333334 + }, + { + "K": 1, + "Fe": 3, + "C": -1, + "N": -0.16666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1.3333333333333333, + "N": 0.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -1.1666666666666667, + "N": 0 + }, + { + "K": 1, + "Fe": 3, + "C": -0.6666666666666666, + "N": -0.5 + }, + { + "K": 1, + "Fe": 2, + "C": -1, + "N": 0 + }, + { + "K": 1, + "Fe": 2, + "C": -0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "K": 1, + "Fe": 2, + "C": -0.8333333333333334, + "N": -0.16666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1.6666666666666667, + "N": 0.6666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -1.5, + "N": 0.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -0.5, + "N": -0.5 + }, + { + "K": 1, + "Fe": 3, + "C": -2.1666666666666665, + "N": 1 + }, + { + "K": 1, + "Fe": 2, + "C": -2, + "N": 1 + }, + { + "K": 1, + "Fe": 3, + "C": -1.8333333333333333, + "N": 0.6666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -1.3333333333333333, + "N": 0.16666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1.1666666666666667, + "N": 0.16666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -1.6666666666666667, + "N": 0.5 + }, + { + "K": 1, + "Fe": 3, + "C": -2.3333333333333335, + "N": 1.1666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": -2.6666666666666665, + "N": 1.6666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -2.5, + "N": 1.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -2, + "N": 0.8333333333333334 + }, + { + "K": 1, + "Fe": 2, + "C": -2.3333333333333335, + "N": 1.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -1.5, + "N": 0.5 + }, + { + "K": 1, + "Fe": 2, + "C": -2.1666666666666665, + "N": 1.1666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": -3, + "N": 2 + }, + { + "K": 1, + "Fe": 3, + "C": -2.8333333333333335, + "N": 1.6666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": -1.8333333333333333, + "N": 0.8333333333333334 + }, + { + "K": 1, + "Fe": 3, + "C": -3.5, + "N": 2.3333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": -3.3333333333333335, + "N": 2.3333333333333335 + }, + { + "K": 1, + "Fe": 3, + "C": -3.1666666666666665, + "N": 2 + }, + { + "K": 1, + "Fe": 3, + "C": -2.6666666666666665, + "N": 1.5 + }, + { + "K": 1, + "Fe": 2, + "C": -2.5, + "N": 1.5 + }, + { + "K": 1, + "Fe": 3, + "C": -3, + "N": 1.8333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -3.6666666666666665, + "N": 2.5 + }, + { + "K": 1, + "Fe": 2, + "C": -4, + "N": 3 + }, + { + "K": 1, + "Fe": 3, + "C": -3.8333333333333335, + "N": 2.6666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": -3.3333333333333335, + "N": 2.1666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": -3.6666666666666665, + "N": 2.6666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": -2.8333333333333335, + "N": 1.8333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -3.5, + "N": 2.5 + }, + { + "K": 1, + "Fe": 2, + "C": -3.1666666666666665, + "N": 2.1666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": -4, + "N": 2.8333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": -3.8333333333333335, + "N": 2.8333333333333335 + } + ], + "n_atoms": 17, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6452 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "8.844 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.1768 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.9 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MoO4[-2]", + "charge": -2, + "molecular_weight": "159.9376 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mo", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Mo-O", + "pmg_ion": { + "Mo": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MoO4-2", + "formula_latex": "MoO$_{4}$$^{-2}$", + "formula_hill": "Mo O4", + "formula_pretty": "MoO4^-2", + "oxi_state_guesses": [ + { + "Mo": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.85 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.54 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1316.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.984e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Er[+3]", + "charge": 3, + "molecular_weight": "167.259 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Er", + "@version": null + } + ], + "chemsys": "Er", + "pmg_ion": { + "Er": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Er+3", + "formula_latex": "Er$^{+3}$", + "formula_hill": "Er", + "formula_pretty": "Er^+3", + "oxi_state_guesses": [ + { + "Er": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.29 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.04 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3627.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.85e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.657 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "IO3[-1]", + "charge": -1, + "molecular_weight": "174.90267 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "I-O", + "pmg_ion": { + "I": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "IO3-1", + "formula_latex": "IO$_{3}$$^{-1}$", + "formula_hill": "I O3", + "formula_pretty": "IO3^-1", + "oxi_state_guesses": [ + { + "I": 5, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.74 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.98 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.81 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-362.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.078e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.14 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Au(CN)2[-1]", + "charge": -1, + "molecular_weight": "249.00136899999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "Au-C-N", + "pmg_ion": { + "Au": 1, + "C": 2, + "N": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au(CN)2-1", + "formula_latex": "Au(CN)$_{2}$$^{-1}$", + "formula_hill": "C2 Au N2", + "formula_pretty": "Au(CN)2^-1", + "oxi_state_guesses": [ + { + "Au": -1, + "C": 3, + "N": -3 + }, + { + "Au": 5, + "C": 0, + "N": -3 + }, + { + "Au": 3, + "C": 1, + "N": -3 + }, + { + "Au": 1, + "C": 2, + "N": -3 + }, + { + "Au": -1, + "C": 0, + "N": 0 + }, + { + "Au": 3, + "C": 0, + "N": -2 + }, + { + "Au": 1, + "C": 0, + "N": -1 + }, + { + "Au": 1, + "C": 1, + "N": -2 + }, + { + "Au": 2, + "C": 1, + "N": -2.5 + }, + { + "Au": -1, + "C": 1, + "N": -1 + }, + { + "Au": 2, + "C": 0.5, + "N": -2 + }, + { + "Au": 3, + "C": 0.5, + "N": -2.5 + }, + { + "Au": -1, + "C": 2, + "N": -2 + }, + { + "Au": -1, + "C": -1, + "N": 1 + }, + { + "Au": 1, + "C": -1, + "N": 0 + }, + { + "Au": 5, + "C": -1, + "N": -2 + }, + { + "Au": 5, + "C": -4, + "N": 1 + }, + { + "Au": 3, + "C": -1, + "N": -1 + }, + { + "Au": -1, + "C": 2.5, + "N": -2.5 + }, + { + "Au": 3, + "C": -3, + "N": 1 + }, + { + "Au": 5, + "C": -3, + "N": 0 + }, + { + "Au": 1, + "C": -2, + "N": 1 + }, + { + "Au": 5, + "C": -0.5, + "N": -2.5 + }, + { + "Au": 3, + "C": -2, + "N": 0 + }, + { + "Au": 2, + "C": -0.5, + "N": -1 + }, + { + "Au": 2, + "C": -2.5, + "N": 1 + }, + { + "Au": 5, + "C": -2, + "N": -1 + }, + { + "Au": 2, + "C": 0, + "N": -1.5 + }, + { + "Au": 1, + "C": 0.5, + "N": -1.5 + }, + { + "Au": -1, + "C": 0.5, + "N": -0.5 + }, + { + "Au": -1, + "C": -4, + "N": 4 + }, + { + "Au": 1, + "C": -4, + "N": 3 + }, + { + "Au": 3, + "C": -4, + "N": 2 + }, + { + "Au": -1, + "C": -3, + "N": 3 + }, + { + "Au": 2, + "C": -1, + "N": -0.5 + }, + { + "Au": 1, + "C": -3, + "N": 2 + }, + { + "Au": 2, + "C": -3, + "N": 1.5 + }, + { + "Au": -1, + "C": -0.5, + "N": 0.5 + }, + { + "Au": -1, + "C": -2, + "N": 2 + }, + { + "Au": 2, + "C": -3.5, + "N": 2 + }, + { + "Au": 3, + "C": -0.5, + "N": -1.5 + }, + { + "Au": 3, + "C": -3.5, + "N": 1.5 + }, + { + "Au": 2, + "C": -2, + "N": 0.5 + }, + { + "Au": 1, + "C": -0.5, + "N": -0.5 + }, + { + "Au": 5, + "C": -3.5, + "N": 0.5 + }, + { + "Au": 1, + "C": -2.5, + "N": 1.5 + }, + { + "Au": 3, + "C": -2.5, + "N": 0.5 + }, + { + "Au": 5, + "C": -2.5, + "N": -0.5 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.331e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.04 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Nb[+3]", + "charge": 3, + "molecular_weight": "92.90638 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Nb", + "@version": null + } + ], + "chemsys": "Nb", + "pmg_ion": { + "Nb": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Nb+3", + "formula_latex": "Nb$^{+3}$", + "formula_hill": "Nb", + "formula_pretty": "Nb^+3", + "oxi_state_guesses": [ + { + "Nb": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.86 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4165.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaCrO4(aq)", + "charge": 0, + "molecular_weight": "138.98346928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cr-Na-O", + "pmg_ion": { + "Na": 1, + "Cr": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaCrO4", + "formula_latex": "NaCrO$_{4}$", + "formula_hill": "Cr Na O4", + "formula_pretty": "NaCrO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.06437 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.544 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.009028 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.363 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0005722 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001298 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-5.95e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "17.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.234 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "EuCl3(aq)", + "charge": 0, + "molecular_weight": "258.323 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Eu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Eu", + "pmg_ion": { + "Eu": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "EuCl3", + "formula_latex": "EuCl$_{3}$", + "formula_hill": "Cl3 Eu", + "formula_pretty": "EuCl3", + "oxi_state_guesses": [ + { + "Eu": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.35 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6048 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.322 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01999 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.584 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-2.235e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001708 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "3.954e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "9.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.589 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tm[+3]", + "charge": 3, + "molecular_weight": "168.93421 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tm", + "@version": null + } + ], + "chemsys": "Tm", + "pmg_ion": { + "Tm": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tm+3", + "formula_latex": "Tm$^{+3}$", + "formula_hill": "Tm", + "formula_pretty": "Tm^+3", + "oxi_state_guesses": [ + { + "Tm": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.02 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.65 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.025 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3647.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.81e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.672 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "H4N[+1]", + "charge": 1, + "molecular_weight": "18.03846 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-N", + "pmg_ion": { + "N": 1, + "H": 4, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4N+1", + "formula_latex": "H$_{4}$N$^{+1}$", + "formula_hill": "H4 N", + "formula_pretty": "H4N^+1", + "oxi_state_guesses": [ + { + "N": -3, + "H": 1 + }, + { + "N": -1, + "H": 0.5 + }, + { + "N": 1, + "H": 0 + }, + { + "N": 3, + "H": -0.5 + }, + { + "N": 5, + "H": -1 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.31 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "14.6 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.48 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-345.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.957e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.008 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Cr[+3]", + "charge": 3, + "molecular_weight": "51.9961 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + } + ], + "chemsys": "Cr", + "pmg_ion": { + "Cr": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cr+3", + "formula_latex": "Cr$^{+3}$", + "formula_hill": "Cr", + "formula_pretty": "Cr^+3", + "oxi_state_guesses": [ + { + "Cr": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.755", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.61 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.62 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4536.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.95e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.737 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "P(HO2)2[-1]", + "charge": -1, + "molecular_weight": "96.98724200000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-P", + "pmg_ion": { + "H": 2, + "P": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "P(HO2)2-1", + "formula_latex": "P(HO$_{2}$)$_{2}$$^{-1}$", + "formula_hill": "H2 O4 P", + "formula_pretty": "P(HO2)2^-1", + "oxi_state_guesses": [ + { + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-429.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "OH[-1]", + "charge": -1, + "molecular_weight": "17.00734 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-O", + "pmg_ion": { + "O": 1, + "H": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "OH-1", + "formula_latex": "OH$^{-1}$", + "formula_hill": "H O", + "formula_pretty": "OH^-1", + "oxi_state_guesses": [ + { + "O": -2, + "H": 1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.0 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.52 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-0.2 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.33 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-428.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.273e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.122 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "13.96 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "H3O[+1]", + "charge": 1, + "molecular_weight": "19.02322 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O", + "pmg_ion": { + "H": 3, + "O": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H3O+1", + "formula_latex": "H$_{3}$O$^{+1}$", + "formula_hill": "H3 O", + "formula_pretty": "H3O^+1", + "oxi_state_guesses": [ + { + "H": 1, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "2.82 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.3 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-211.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NiSO4(aq)", + "charge": 0, + "molecular_weight": "154.756 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ni", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ni-O-S", + "pmg_ion": { + "Ni": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NiSO4", + "formula_latex": "NiSO$_{4}$", + "formula_hill": "Ni O4 S", + "formula_pretty": "NiSO4", + "oxi_state_guesses": [ + { + "Ni": 2, + "S": 6, + "O": -2 + }, + { + "Ni": 4, + "S": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1594 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.944 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-50.94 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.04078 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0009428 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.008912 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-0.1698 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0008331 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-10.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.513 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "98.14232 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-K-O", + "pmg_ion": { + "K": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KHC2O.1H2O", + "formula_latex": "KHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 K O2", + "formula_pretty": "KHC2O.1H2O", + "oxi_state_guesses": [ + { + "K": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "K": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "K": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "K": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1556 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3328 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00533 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0003029 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001099 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000163 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "49.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ta[+3]", + "charge": 3, + "molecular_weight": "180.94788 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ta", + "@version": null + } + ], + "chemsys": "Ta", + "pmg_ion": { + "Ta": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ta+3", + "formula_latex": "Ta$^{+3}$", + "formula_hill": "Ta", + "formula_pretty": "Ta^+3", + "oxi_state_guesses": [ + { + "Ta": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.86 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.22 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4162.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PO3F[-2]", + "charge": -2, + "molecular_weight": "97.97036519999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-O-P", + "pmg_ion": { + "P": 1, + "O": 3, + "F": 1, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PO3F-2", + "formula_latex": "PO$_{3}$F$^{-2}$", + "formula_hill": "F O3 P", + "formula_pretty": "PO3F^-2", + "oxi_state_guesses": [ + { + "P": 5, + "O": -2, + "F": -1 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.43e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sc[+3]", + "charge": 3, + "molecular_weight": "44.955912 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sc", + "@version": null + } + ], + "chemsys": "Sc", + "pmg_ion": { + "Sc": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sc+3", + "formula_latex": "Sc$^{+3}$", + "formula_hill": "Sc", + "formula_pretty": "Sc^+3", + "oxi_state_guesses": [ + { + "Sc": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.885 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.15 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.75 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3927.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.74e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NdCl3(aq)", + "charge": 0, + "molecular_weight": "250.601 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Nd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Nd", + "pmg_ion": { + "Nd": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NdCl3", + "formula_latex": "NdCl$_{3}$", + "formula_hill": "Cl3 Nd", + "formula_pretty": "NdCl3", + "oxi_state_guesses": [ + { + "Nd": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5877 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.206 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01969 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001766 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002234 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.53e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "10.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.446 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "V[+3]", + "charge": 3, + "molecular_weight": "50.9415 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "V", + "@version": null + } + ], + "chemsys": "V", + "pmg_ion": { + "V": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "V+3", + "formula_latex": "V$^{+3}$", + "formula_hill": "V", + "formula_pretty": "V^+3", + "oxi_state_guesses": [ + { + "V": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.78 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.07 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.64 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4338.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4IN(aq)", + "charge": 0, + "molecular_weight": "144.94293 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "H-I-N", + "pmg_ion": { + "N": 1, + "H": 4, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4IN", + "formula_latex": "H$_{4}$IN", + "formula_hill": "H4 I N", + "formula_pretty": "H4IN", + "oxi_state_guesses": [ + { + "N": -3, + "H": 1, + "I": -1 + }, + { + "N": -1, + "H": 0.5, + "I": -1 + }, + { + "N": 1, + "H": 0, + "I": -1 + }, + { + "N": 3, + "H": -0.5, + "I": -1 + }, + { + "N": -3, + "H": -0.5, + "I": 5 + }, + { + "N": 5, + "H": -1, + "I": -1 + }, + { + "N": -1, + "H": -1, + "I": 5 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.05671 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2893 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00311 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-7.129e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0004257 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "2.706e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "54.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.474 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CNO[-1]", + "charge": -1, + "molecular_weight": "42.0168 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-N-O", + "pmg_ion": { + "O": 1, + "C": 1, + "N": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CNO-1", + "formula_latex": "CNO$^{-1}$", + "formula_hill": "C N O", + "formula_pretty": "CNO^-1", + "oxi_state_guesses": [ + { + "O": -2, + "C": 4, + "N": -3 + }, + { + "O": -2, + "C": 2, + "N": -1 + }, + { + "O": -2, + "C": -4, + "N": 5 + }, + { + "O": -2, + "C": -2, + "N": 3 + }, + { + "O": -2, + "C": 3, + "N": -2 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.52 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.72e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "AgNO3(aq)", + "charge": 0, + "molecular_weight": "169.8731 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ag", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ag-N-O", + "pmg_ion": { + "Ag": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "AgNO3", + "formula_latex": "AgNO$_{3}$", + "formula_hill": "Ag N O3", + "formula_pretty": "AgNO3", + "oxi_state_guesses": [ + { + "Ag": 1, + "N": 5, + "O": -2 + }, + { + "Ag": 3, + "N": 3, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.07923 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.008339 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.004516 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "9.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.02262 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.03271 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0494 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "28.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.1822 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ag[+2]", + "charge": 2, + "molecular_weight": "107.8682 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ag", + "@version": null + } + ], + "chemsys": "Ag", + "pmg_ion": { + "Ag": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ag+2", + "formula_latex": "Ag$^{+2}$", + "formula_hill": "Ag", + "formula_pretty": "Ag^+2", + "oxi_state_guesses": [ + { + "Ag": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.08 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1953.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiClO4(aq)", + "charge": 0, + "molecular_weight": "106.39160000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-Li-O", + "pmg_ion": { + "Li": 1, + "Cl": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiClO4", + "formula_latex": "LiClO$_{4}$", + "formula_hill": "Cl Li O4", + "formula_pretty": "LiClO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1966 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.4182 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000636 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "1.216e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-3.995e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "2.271e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "43.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.423 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cl[-1]", + "charge": -1, + "molecular_weight": "35.453 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl", + "pmg_ion": { + "Cl": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cl-1", + "formula_latex": "Cl$^{-1}$", + "formula_hill": "Cl", + "formula_pretty": "Cl^-1", + "oxi_state_guesses": [ + { + "Cl": -1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.67 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.32 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "21.6 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.81 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-300.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "2.032e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.005 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "6.8 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Al[+3]", + "charge": 3, + "molecular_weight": "26.9815386 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Al", + "@version": null + } + ], + "chemsys": "Al", + "pmg_ion": { + "Al": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Al+3", + "formula_latex": "Al$^{+3}$", + "formula_hill": "Al", + "formula_pretty": "Al^+3", + "oxi_state_guesses": [ + { + "Al": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.675 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.75 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.84 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.53 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4657.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.41e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.744 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "2.87 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "F[-1]", + "charge": -1, + "molecular_weight": "18.9984032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F", + "pmg_ion": { + "F": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "F-1", + "formula_latex": "F$^{-1}$", + "formula_hill": "F", + "formula_pretty": "F^-1", + "oxi_state_guesses": [ + { + "F": -1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.19 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.52 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.47 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "2.6 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.33 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-425.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.475e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.107 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "5.88 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "CoBr2(aq)", + "charge": 0, + "molecular_weight": "218.741195 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Co", + "pmg_ion": { + "Co": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CoBr2", + "formula_latex": "CoBr$_{2}$", + "formula_hill": "Br2 Co", + "formula_pretty": "CoBr2", + "oxi_state_guesses": [ + { + "Co": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4667 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.424 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01411 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Dy[+3]", + "charge": 3, + "molecular_weight": "162.5 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Dy", + "@version": null + } + ], + "chemsys": "Dy", + "pmg_ion": { + "Dy": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Dy+3", + "formula_latex": "Dy$^{+3}$", + "formula_hill": "Dy", + "formula_pretty": "Dy^+3", + "oxi_state_guesses": [ + { + "Dy": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.052 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.075 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3557.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.82e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.656 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "HCO2[-1]", + "charge": -1, + "molecular_weight": "45.01744 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "H": 1, + "C": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HCO2-1", + "formula_latex": "HCO$_{2}$$^{-1}$", + "formula_hill": "C H O2", + "formula_pretty": "HCO2^-1", + "oxi_state_guesses": [ + { + "H": 1, + "C": 2, + "O": -2 + }, + { + "H": -1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.04 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-351.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.454e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ru[+2]", + "charge": 2, + "molecular_weight": "101.07 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ru", + "@version": null + } + ], + "chemsys": "Ru", + "pmg_ion": { + "Ru": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ru+2", + "formula_latex": "Ru$^{+2}$", + "formula_hill": "Ru", + "formula_pretty": "Ru^+2", + "oxi_state_guesses": [ + { + "Ru": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-2000.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Li[+1]", + "charge": 1, + "molecular_weight": "6.941 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + } + ], + "chemsys": "Li", + "pmg_ion": { + "Li": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Li+1", + "formula_latex": "Li$^{+1}$", + "formula_hill": "Li", + "formula_pretty": "Li^+1", + "oxi_state_guesses": [ + { + "Li": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.9 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.82 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-4.7 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.69 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-533.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.029e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.146 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "6.59 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Eu(NO3)3(aq)", + "charge": 0, + "molecular_weight": "337.9787 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Eu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Eu-N-O", + "pmg_ion": { + "Eu": 1, + "N": 3, + "O": 9, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Eu(NO3)3", + "formula_latex": "Eu(NO$_{3}$)$_{3}$", + "formula_hill": "Eu N3 O9", + "formula_pretty": "Eu(NO3)3", + "oxi_state_guesses": [ + { + "Eu": 3, + "N": 5, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.35 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4777 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.706 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.04847 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sn[+4]", + "charge": 4, + "molecular_weight": "118.71 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sn", + "@version": null + } + ], + "chemsys": "Sn", + "pmg_ion": { + "Sn": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sn+4", + "formula_latex": "Sn$^{+4}$", + "formula_hill": "Sn", + "formula_pretty": "Sn^+4", + "oxi_state_guesses": [ + { + "Sn": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.83 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.69 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-7720.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ag(CN)2[-1]", + "charge": -1, + "molecular_weight": "159.903 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ag", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "Ag-C-N", + "pmg_ion": { + "Ag": 1, + "C": 2, + "N": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ag(CN)2-1", + "formula_latex": "Ag(CN)$_{2}$$^{-1}$", + "formula_hill": "C2 Ag N2", + "formula_pretty": "Ag(CN)2^-1", + "oxi_state_guesses": [ + { + "Ag": 1, + "C": 2, + "N": -3 + }, + { + "Ag": 3, + "C": 1, + "N": -3 + }, + { + "Ag": 1, + "C": 0, + "N": -1 + }, + { + "Ag": 1, + "C": 1, + "N": -2 + }, + { + "Ag": 1, + "C": -1, + "N": 0 + }, + { + "Ag": 1, + "C": -2, + "N": 1 + }, + { + "Ag": 3, + "C": 0, + "N": -2 + }, + { + "Ag": 2, + "C": 1, + "N": -2.5 + }, + { + "Ag": 2, + "C": 0.5, + "N": -2 + }, + { + "Ag": 3, + "C": 0.5, + "N": -2.5 + }, + { + "Ag": 3, + "C": -1, + "N": -1 + }, + { + "Ag": 3, + "C": -3, + "N": 1 + }, + { + "Ag": 3, + "C": -2, + "N": 0 + }, + { + "Ag": 2, + "C": -0.5, + "N": -1 + }, + { + "Ag": 2, + "C": -2.5, + "N": 1 + }, + { + "Ag": 1, + "C": 0.5, + "N": -1.5 + }, + { + "Ag": 1, + "C": -4, + "N": 3 + }, + { + "Ag": 1, + "C": -3, + "N": 2 + }, + { + "Ag": 1, + "C": -0.5, + "N": -0.5 + }, + { + "Ag": 1, + "C": -2.5, + "N": 1.5 + }, + { + "Ag": 2, + "C": 0, + "N": -1.5 + }, + { + "Ag": 3, + "C": -4, + "N": 2 + }, + { + "Ag": 2, + "C": -1, + "N": -0.5 + }, + { + "Ag": 2, + "C": -3, + "N": 1.5 + }, + { + "Ag": 2, + "C": -3.5, + "N": 2 + }, + { + "Ag": 3, + "C": -0.5, + "N": -1.5 + }, + { + "Ag": 3, + "C": -3.5, + "N": 1.5 + }, + { + "Ag": 2, + "C": -2, + "N": 0.5 + }, + { + "Ag": 3, + "C": -2.5, + "N": 0.5 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.038 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Ti[+3]", + "charge": 3, + "molecular_weight": "47.867 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ti", + "@version": null + } + ], + "chemsys": "Ti", + "pmg_ion": { + "Ti": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ti+3", + "formula_latex": "Ti$^{+3}$", + "formula_hill": "Ti", + "formula_pretty": "Ti^+3", + "oxi_state_guesses": [ + { + "Ti": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.81 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4147.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "I[-1]", + "charge": -1, + "molecular_weight": "126.90447 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I", + "pmg_ion": { + "I": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "I-1", + "formula_latex": "I$^{-1}$", + "formula_hill": "I", + "formula_pretty": "I^-1", + "oxi_state_guesses": [ + { + "I": -1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.31 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.98 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "40.0 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "2.2 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-236.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "2.045e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.073 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "7.65 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "H2SO4(aq)", + "charge": 0, + "molecular_weight": "98.07848 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-S", + "pmg_ion": { + "H": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H2SO4", + "formula_latex": "H$_{2}$SO$_{4}$", + "formula_hill": "H2 O4 S", + "formula_pretty": "H2SO4", + "oxi_state_guesses": [ + { + "H": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ag[+3]", + "charge": 3, + "molecular_weight": "107.8682 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ag", + "@version": null + } + ], + "chemsys": "Ag", + "pmg_ion": { + "Ag": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ag+3", + "formula_latex": "Ag$^{+3}$", + "formula_hill": "Ag", + "formula_pretty": "Ag^+3", + "oxi_state_guesses": [ + { + "Ag": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.89 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4683.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HSeO3[-1]", + "charge": -1, + "molecular_weight": "127.96614 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Se", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-Se", + "pmg_ion": { + "H": 1, + "Se": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HSeO3-1", + "formula_latex": "HSeO$_{3}$$^{-1}$", + "formula_hill": "H O3 Se", + "formula_pretty": "HSeO3^-1", + "oxi_state_guesses": [ + { + "H": 1, + "Se": 4, + "O": -2 + }, + { + "H": -1, + "Se": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsCl(aq)", + "charge": 0, + "molecular_weight": "168.3584519 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Cs", + "pmg_ion": { + "Cs": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsCl", + "formula_latex": "CsCl", + "formula_hill": "Cl Cs", + "formula_pretty": "CsCl", + "oxi_state_guesses": [ + { + "Cs": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.03745 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.02709 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00103 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "11.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "8.174e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0004061 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-7.6e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "39.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.6 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Co(CN)6[-3]", + "charge": -3, + "molecular_weight": "215.03759499999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-Co-N", + "pmg_ion": { + "Co": 1, + "C": 6, + "N": 6, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Co(CN)6-3", + "formula_latex": "Co(CN)$_{6}$$^{-3}$", + "formula_hill": "C6 Co N6", + "formula_pretty": "Co(CN)6^-3", + "oxi_state_guesses": [ + { + "Co": 1, + "C": 2.3333333333333335, + "N": -3 + }, + { + "Co": 3, + "C": 2, + "N": -3 + }, + { + "Co": 2, + "C": 2.1666666666666665, + "N": -3 + }, + { + "Co": 4, + "C": 1.8333333333333333, + "N": -3 + }, + { + "Co": 2, + "C": 2, + "N": -2.8333333333333335 + }, + { + "Co": 1, + "C": 1.3333333333333333, + "N": -2 + }, + { + "Co": 2, + "C": 1.5, + "N": -2.3333333333333335 + }, + { + "Co": 3, + "C": 1.3333333333333333, + "N": -2.3333333333333335 + }, + { + "Co": 2, + "C": 1.8333333333333333, + "N": -2.6666666666666665 + }, + { + "Co": 3, + "C": 1.6666666666666667, + "N": -2.6666666666666665 + }, + { + "Co": 4, + "C": 1.6666666666666667, + "N": -2.8333333333333335 + }, + { + "Co": 1, + "C": 1.6666666666666667, + "N": -2.3333333333333335 + }, + { + "Co": 1, + "C": 2, + "N": -2.6666666666666665 + }, + { + "Co": 4, + "C": 1.5, + "N": -2.6666666666666665 + }, + { + "Co": 3, + "C": 1.8333333333333333, + "N": -2.8333333333333335 + }, + { + "Co": 2, + "C": 1.1666666666666667, + "N": -2 + }, + { + "Co": 3, + "C": 1, + "N": -2 + }, + { + "Co": 1, + "C": 1, + "N": -1.6666666666666667 + }, + { + "Co": 2, + "C": 0.8333333333333334, + "N": -1.6666666666666667 + }, + { + "Co": 1, + "C": 2.1666666666666665, + "N": -2.8333333333333335 + }, + { + "Co": 3, + "C": 0.6666666666666666, + "N": -1.6666666666666667 + }, + { + "Co": 4, + "C": 1.1666666666666667, + "N": -2.3333333333333335 + }, + { + "Co": 4, + "C": 0.5, + "N": -1.6666666666666667 + }, + { + "Co": 4, + "C": 0.8333333333333334, + "N": -2 + }, + { + "Co": 2, + "C": 1.3333333333333333, + "N": -2.1666666666666665 + }, + { + "Co": 2, + "C": 1.6666666666666667, + "N": -2.5 + }, + { + "Co": 4, + "C": 1.3333333333333333, + "N": -2.5 + }, + { + "Co": 2, + "C": 1, + "N": -1.8333333333333333 + }, + { + "Co": 3, + "C": 1.5, + "N": -2.5 + }, + { + "Co": 1, + "C": 1.5, + "N": -2.1666666666666665 + }, + { + "Co": 1, + "C": 1.8333333333333333, + "N": -2.5 + }, + { + "Co": 2, + "C": 0.16666666666666666, + "N": -1 + }, + { + "Co": 2, + "C": 0.6666666666666666, + "N": -1.5 + }, + { + "Co": 3, + "C": 0, + "N": -1 + }, + { + "Co": 1, + "C": 0, + "N": -0.6666666666666666 + }, + { + "Co": 2, + "C": 0.5, + "N": -1.3333333333333333 + }, + { + "Co": 3, + "C": 0.3333333333333333, + "N": -1.3333333333333333 + }, + { + "Co": 1, + "C": 0.3333333333333333, + "N": -1 + }, + { + "Co": 4, + "C": 1, + "N": -2.1666666666666665 + }, + { + "Co": 4, + "C": 0.3333333333333333, + "N": -1.5 + }, + { + "Co": 1, + "C": 1.1666666666666667, + "N": -1.8333333333333333 + }, + { + "Co": 1, + "C": 0.6666666666666666, + "N": -1.3333333333333333 + }, + { + "Co": 3, + "C": 1.1666666666666667, + "N": -2.1666666666666665 + }, + { + "Co": 4, + "C": 0.16666666666666666, + "N": -1.3333333333333333 + }, + { + "Co": 3, + "C": 0.5, + "N": -1.5 + }, + { + "Co": 4, + "C": 0.6666666666666666, + "N": -1.8333333333333333 + }, + { + "Co": 2, + "C": -0.16666666666666666, + "N": -0.6666666666666666 + }, + { + "Co": 3, + "C": -0.3333333333333333, + "N": -0.6666666666666666 + }, + { + "Co": 1, + "C": -0.3333333333333333, + "N": -0.3333333333333333 + }, + { + "Co": 3, + "C": 0.8333333333333334, + "N": -1.8333333333333333 + }, + { + "Co": 1, + "C": 0.8333333333333334, + "N": -1.5 + }, + { + "Co": 2, + "C": -0.5, + "N": -0.3333333333333333 + }, + { + "Co": 3, + "C": -0.6666666666666666, + "N": -0.3333333333333333 + }, + { + "Co": 4, + "C": -0.16666666666666666, + "N": -1 + }, + { + "Co": 4, + "C": -0.8333333333333334, + "N": -0.3333333333333333 + }, + { + "Co": 4, + "C": -0.5, + "N": -0.6666666666666666 + }, + { + "Co": 2, + "C": 0, + "N": -0.8333333333333334 + }, + { + "Co": 2, + "C": 0.3333333333333333, + "N": -1.1666666666666667 + }, + { + "Co": 4, + "C": 0, + "N": -1.1666666666666667 + }, + { + "Co": 2, + "C": -0.3333333333333333, + "N": -0.5 + }, + { + "Co": 3, + "C": 0.16666666666666666, + "N": -1.1666666666666667 + }, + { + "Co": 1, + "C": 0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "Co": 1, + "C": 0.5, + "N": -1.1666666666666667 + }, + { + "Co": 2, + "C": -1.1666666666666667, + "N": 0.3333333333333333 + }, + { + "Co": 2, + "C": -0.6666666666666666, + "N": -0.16666666666666666 + }, + { + "Co": 3, + "C": -1.3333333333333333, + "N": 0.3333333333333333 + }, + { + "Co": 1, + "C": -1.3333333333333333, + "N": 0.6666666666666666 + }, + { + "Co": 4, + "C": -0.3333333333333333, + "N": -0.8333333333333334 + }, + { + "Co": 2, + "C": -0.8333333333333334, + "N": 0 + }, + { + "Co": 3, + "C": -1, + "N": 0 + }, + { + "Co": 1, + "C": -1, + "N": 0.3333333333333333 + }, + { + "Co": 3, + "C": -0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "Co": 4, + "C": -1, + "N": -0.16666666666666666 + }, + { + "Co": 1, + "C": -0.16666666666666666, + "N": -0.5 + }, + { + "Co": 1, + "C": -0.6666666666666666, + "N": 0 + }, + { + "Co": 4, + "C": -1.1666666666666667, + "N": 0 + }, + { + "Co": 3, + "C": -0.8333333333333334, + "N": -0.16666666666666666 + }, + { + "Co": 4, + "C": -0.6666666666666666, + "N": -0.5 + }, + { + "Co": 2, + "C": -1.5, + "N": 0.6666666666666666 + }, + { + "Co": 3, + "C": -1.6666666666666667, + "N": 0.6666666666666666 + }, + { + "Co": 1, + "C": -1.6666666666666667, + "N": 1 + }, + { + "Co": 3, + "C": -0.5, + "N": -0.5 + }, + { + "Co": 1, + "C": -0.5, + "N": -0.16666666666666666 + }, + { + "Co": 2, + "C": -1.8333333333333333, + "N": 1 + }, + { + "Co": 3, + "C": -2, + "N": 1 + }, + { + "Co": 4, + "C": -1.5, + "N": 0.3333333333333333 + }, + { + "Co": 4, + "C": -2.1666666666666665, + "N": 1 + }, + { + "Co": 4, + "C": -1.8333333333333333, + "N": 0.6666666666666666 + }, + { + "Co": 2, + "C": -1.3333333333333333, + "N": 0.5 + }, + { + "Co": 2, + "C": -1, + "N": 0.16666666666666666 + }, + { + "Co": 4, + "C": -1.3333333333333333, + "N": 0.16666666666666666 + }, + { + "Co": 2, + "C": -1.6666666666666667, + "N": 0.8333333333333334 + }, + { + "Co": 3, + "C": -1.1666666666666667, + "N": 0.16666666666666666 + }, + { + "Co": 1, + "C": -1.1666666666666667, + "N": 0.5 + }, + { + "Co": 1, + "C": -0.8333333333333334, + "N": 0.16666666666666666 + }, + { + "Co": 2, + "C": -2.5, + "N": 1.6666666666666667 + }, + { + "Co": 2, + "C": -2, + "N": 1.1666666666666667 + }, + { + "Co": 3, + "C": -2.6666666666666665, + "N": 1.6666666666666667 + }, + { + "Co": 1, + "C": -2.6666666666666665, + "N": 2 + }, + { + "Co": 4, + "C": -1.6666666666666667, + "N": 0.5 + }, + { + "Co": 2, + "C": -2.1666666666666665, + "N": 1.3333333333333333 + }, + { + "Co": 3, + "C": -2.3333333333333335, + "N": 1.3333333333333333 + }, + { + "Co": 1, + "C": -2.3333333333333335, + "N": 1.6666666666666667 + }, + { + "Co": 3, + "C": -1.5, + "N": 0.5 + }, + { + "Co": 4, + "C": -2.3333333333333335, + "N": 1.1666666666666667 + }, + { + "Co": 1, + "C": -1.5, + "N": 0.8333333333333334 + }, + { + "Co": 1, + "C": -2, + "N": 1.3333333333333333 + }, + { + "Co": 4, + "C": -2.5, + "N": 1.3333333333333333 + }, + { + "Co": 3, + "C": -2.1666666666666665, + "N": 1.1666666666666667 + }, + { + "Co": 4, + "C": -2, + "N": 0.8333333333333334 + }, + { + "Co": 2, + "C": -2.8333333333333335, + "N": 2 + }, + { + "Co": 3, + "C": -3, + "N": 2 + }, + { + "Co": 1, + "C": -3, + "N": 2.3333333333333335 + }, + { + "Co": 3, + "C": -1.8333333333333333, + "N": 0.8333333333333334 + }, + { + "Co": 1, + "C": -1.8333333333333333, + "N": 1.1666666666666667 + }, + { + "Co": 2, + "C": -3.1666666666666665, + "N": 2.3333333333333335 + }, + { + "Co": 3, + "C": -3.3333333333333335, + "N": 2.3333333333333335 + }, + { + "Co": 4, + "C": -2.8333333333333335, + "N": 1.6666666666666667 + }, + { + "Co": 4, + "C": -3.5, + "N": 2.3333333333333335 + }, + { + "Co": 4, + "C": -3.1666666666666665, + "N": 2 + }, + { + "Co": 2, + "C": -2.6666666666666665, + "N": 1.8333333333333333 + }, + { + "Co": 2, + "C": -2.3333333333333335, + "N": 1.5 + }, + { + "Co": 4, + "C": -2.6666666666666665, + "N": 1.5 + }, + { + "Co": 2, + "C": -3, + "N": 2.1666666666666665 + }, + { + "Co": 3, + "C": -2.5, + "N": 1.5 + }, + { + "Co": 1, + "C": -2.5, + "N": 1.8333333333333333 + }, + { + "Co": 1, + "C": -2.1666666666666665, + "N": 1.5 + }, + { + "Co": 2, + "C": -3.8333333333333335, + "N": 3 + }, + { + "Co": 2, + "C": -3.3333333333333335, + "N": 2.5 + }, + { + "Co": 3, + "C": -4, + "N": 3 + }, + { + "Co": 1, + "C": -4, + "N": 3.3333333333333335 + }, + { + "Co": 4, + "C": -3, + "N": 1.8333333333333333 + }, + { + "Co": 2, + "C": -3.5, + "N": 2.6666666666666665 + }, + { + "Co": 3, + "C": -3.6666666666666665, + "N": 2.6666666666666665 + }, + { + "Co": 1, + "C": -3.6666666666666665, + "N": 3 + }, + { + "Co": 3, + "C": -2.8333333333333335, + "N": 1.8333333333333333 + }, + { + "Co": 4, + "C": -3.6666666666666665, + "N": 2.5 + }, + { + "Co": 1, + "C": -2.8333333333333335, + "N": 2.1666666666666665 + }, + { + "Co": 1, + "C": -3.3333333333333335, + "N": 2.6666666666666665 + }, + { + "Co": 4, + "C": -3.8333333333333335, + "N": 2.6666666666666665 + }, + { + "Co": 3, + "C": -3.5, + "N": 2.5 + }, + { + "Co": 4, + "C": -3.3333333333333335, + "N": 2.1666666666666665 + }, + { + "Co": 3, + "C": -3.1666666666666665, + "N": 2.1666666666666665 + }, + { + "Co": 1, + "C": -3.1666666666666665, + "N": 2.5 + }, + { + "Co": 2, + "C": -4, + "N": 3.1666666666666665 + }, + { + "Co": 2, + "C": -3.6666666666666665, + "N": 2.8333333333333335 + }, + { + "Co": 4, + "C": -4, + "N": 2.8333333333333335 + }, + { + "Co": 3, + "C": -3.8333333333333335, + "N": 2.8333333333333335 + }, + { + "Co": 1, + "C": -3.8333333333333335, + "N": 3.1666666666666665 + }, + { + "Co": 1, + "C": -3.5, + "N": 2.8333333333333335 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.78e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.146 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "FeCl3(aq)", + "charge": 0, + "molecular_weight": "162.204 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Fe", + "pmg_ion": { + "Fe": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "FeCl3", + "formula_latex": "FeCl$_{3}$", + "formula_hill": "Cl3 Fe", + "formula_pretty": "FeCl3", + "oxi_state_guesses": [ + { + "Fe": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5516 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.488 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.06453 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0001865 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001726 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "9.595e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "25.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.055 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiNO3(aq)", + "charge": 0, + "molecular_weight": "68.9459 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Li-N-O", + "pmg_ion": { + "Li": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiNO3", + "formula_latex": "LiNO$_{3}$", + "formula_hill": "Li N O3", + "formula_pretty": "LiNO3", + "oxi_state_guesses": [ + { + "Li": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1343 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3339 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00433 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "14.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.000108 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0009862 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.359e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "28.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "12.87 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pu[+2]", + "charge": 2, + "molecular_weight": "244.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pu", + "@version": null + } + ], + "chemsys": "Pu", + "pmg_ion": { + "Pu": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pu+2", + "formula_latex": "Pu$^{+2}$", + "formula_hill": "Pu", + "formula_pretty": "Pu^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1489.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cu(NO3)2(aq)", + "charge": 0, + "molecular_weight": "187.55579999999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cu-N-O", + "pmg_ion": { + "Cu": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cu(NO3)2", + "formula_latex": "Cu(NO$_{3}$)$_{2}$", + "formula_hill": "Cu N2 O6", + "formula_pretty": "Cu(NO3)2", + "oxi_state_guesses": [ + { + "Cu": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.281 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.683 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00845 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.84 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0007436 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.005543 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000328 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "30.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.867 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaHC3.2H2O(aq)", + "charge": 0, + "molecular_weight": "96.06036928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Na-O", + "pmg_ion": { + "Na": 1, + "C": 3, + "H": 5, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaHC3.2H2O", + "formula_latex": "NaHC$_{3.2}$H$_{2}$O", + "formula_hill": "C3 H5 Na O2", + "formula_pretty": "NaHC3.2H2O", + "oxi_state_guesses": [ + { + "Na": 1, + "C": -0.6666666666666666, + "H": 1, + "O": -2 + }, + { + "Na": 1, + "C": 0, + "H": 0.6, + "O": -2 + }, + { + "Na": 1, + "C": 0.6666666666666666, + "H": 0.2, + "O": -2 + }, + { + "Na": 1, + "C": 1.3333333333333333, + "H": -0.2, + "O": -2 + }, + { + "Na": 1, + "C": 2, + "H": -0.6, + "O": -2 + }, + { + "Na": 1, + "C": 2.6666666666666665, + "H": -1, + "O": -2 + } + ], + "n_atoms": 11, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1799 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3169 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01051 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ho[+3]", + "charge": 3, + "molecular_weight": "164.93032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ho", + "@version": null + } + ], + "chemsys": "Ho", + "pmg_ion": { + "Ho": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ho+3", + "formula_latex": "Ho$^{+3}$", + "formula_hill": "Ho", + "formula_pretty": "Ho^+3", + "oxi_state_guesses": [ + { + "Ho": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.041 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.3 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.055 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3602.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.89e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.667 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Cu[+1]", + "charge": 1, + "molecular_weight": "63.546 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + } + ], + "chemsys": "Cu", + "pmg_ion": { + "Cu": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cu+1", + "formula_latex": "Cu$^{+1}$", + "formula_hill": "Cu", + "formula_pretty": "Cu^+1", + "oxi_state_guesses": [ + { + "Cu": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.91 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.96 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-586.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Nd[+3]", + "charge": 3, + "molecular_weight": "144.242 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Nd", + "@version": null + } + ], + "chemsys": "Nd", + "pmg_ion": { + "Nd": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Nd+3", + "formula_latex": "Nd$^{+3}$", + "formula_hill": "Nd", + "formula_pretty": "Nd^+3", + "oxi_state_guesses": [ + { + "Nd": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.123 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.175 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3412.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.16e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.576 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Tl(ClO4)3(aq)", + "charge": 0, + "molecular_weight": "502.7351 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O-Tl", + "pmg_ion": { + "Tl": 1, + "Cl": 3, + "O": 12, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tl(ClO4)3", + "formula_latex": "Tl(ClO$_{4}$)$_{3}$", + "formula_hill": "Cl3 O12 Tl", + "formula_pretty": "Tl(ClO4)3", + "oxi_state_guesses": [], + "n_atoms": 16, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.09359 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.03334 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01895 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HSO4[-1]", + "charge": -1, + "molecular_weight": "97.07054 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-S", + "pmg_ion": { + "H": 1, + "S": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HSO4-1", + "formula_latex": "HSO$_{4}$$^{-1}$", + "formula_hill": "H O4 S", + "formula_pretty": "HSO4^-1", + "oxi_state_guesses": [ + { + "H": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.9 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-286.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.385e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PF6[-1]", + "charge": -1, + "molecular_weight": "144.96418119999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-P", + "pmg_ion": { + "P": 1, + "F": 6, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PF6-1", + "formula_latex": "PF$_{6}$$^{-1}$", + "formula_hill": "F6 P", + "formula_pretty": "PF6^-1", + "oxi_state_guesses": [ + { + "P": 5, + "F": -1 + } + ], + "n_atoms": 7, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.515e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HClO4(aq)", + "charge": 0, + "molecular_weight": "100.45854 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-H-O", + "pmg_ion": { + "H": 1, + "Cl": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HClO4", + "formula_latex": "HClO$_{4}$", + "formula_hill": "Cl H O4", + "formula_pretty": "HClO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1813 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.276 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.006718 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-4.4e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0004062 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-4.1e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "44.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.657 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsOH(aq)", + "charge": 0, + "molecular_weight": "149.9127919 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "Cs-H-O", + "pmg_ion": { + "Cs": 1, + "O": 1, + "H": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsOH", + "formula_latex": "CsOH", + "formula_hill": "Cs H O", + "formula_pretty": "CsOH", + "oxi_state_guesses": [ + { + "Cs": 1, + "O": -2, + "H": 1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1277 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.4146 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00615 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbNO2(aq)", + "charge": 0, + "molecular_weight": "131.4733 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Rb", + "pmg_ion": { + "Rb": 1, + "N": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbNO2", + "formula_latex": "RbNO$_{2}$", + "formula_hill": "N O2 Rb", + "formula_pretty": "RbNO2", + "oxi_state_guesses": [ + { + "Rb": 1, + "N": 3, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.01726 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.08644 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00168 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Po[+2]", + "charge": 2, + "molecular_weight": "210.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Po", + "@version": null + } + ], + "chemsys": "Po", + "pmg_ion": { + "Po": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Po+2", + "formula_latex": "Po$^{+2}$", + "formula_hill": "Po", + "formula_pretty": "Po^+2", + "oxi_state_guesses": [ + { + "Po": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1848.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cr[+2]", + "charge": 2, + "molecular_weight": "51.9961 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + } + ], + "chemsys": "Cr", + "pmg_ion": { + "Cr": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cr+2", + "formula_latex": "Cr$^{+2}$", + "formula_hill": "Cr", + "formula_pretty": "Cr^+2", + "oxi_state_guesses": [ + { + "Cr": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.94 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.82 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1938.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4SNO4(aq)", + "charge": 0, + "molecular_weight": "114.10105999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O-S", + "pmg_ion": { + "N": 1, + "H": 4, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4SNO4", + "formula_latex": "H$_{4}$SNO$_{4}$", + "formula_hill": "H4 N O4 S", + "formula_pretty": "H4SNO4", + "oxi_state_guesses": [ + { + "N": -2, + "H": 1, + "S": 6, + "O": -2 + }, + { + "N": 5, + "H": 1, + "S": -1, + "O": -2 + } + ], + "n_atoms": 10, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001764 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002529 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.225e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "49.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.48 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "WO4[-1]", + "charge": -1, + "molecular_weight": "247.8376 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "W", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-W", + "pmg_ion": { + "W": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "WO4-1", + "formula_latex": "WO$_{4}$$^{-1}$", + "formula_hill": "O4 W", + "formula_pretty": "WO4^-1", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.93 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.7 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ce[+3]", + "charge": 3, + "molecular_weight": "140.116 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ce", + "@version": null + } + ], + "chemsys": "Ce", + "pmg_ion": { + "Ce": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ce+3", + "formula_latex": "Ce$^{+3}$", + "formula_hill": "Ce", + "formula_pretty": "Ce^+3", + "oxi_state_guesses": [ + { + "Ce": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.15 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.52 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.42 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.22 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3332.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.2e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.57 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "NaPO3.1H2O(aq)", + "charge": 0, + "molecular_weight": "119.97701128 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-Na-O-P", + "pmg_ion": { + "Na": 1, + "H": 2, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaPO3.1H2O", + "formula_latex": "NaPO$_{3.1}$H$_{2}$O", + "formula_hill": "H2 Na O4 P", + "formula_pretty": "NaPO3.1H2O", + "oxi_state_guesses": [ + { + "Na": 1, + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.05135 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.05496 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.007441 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-8.958e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.003652 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "9.716e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "27.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.557 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbF(aq)", + "charge": 0, + "molecular_weight": "104.4662032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-Rb", + "pmg_ion": { + "Rb": 1, + "F": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbF", + "formula_latex": "RbF", + "formula_hill": "F Rb", + "formula_pretty": "RbF", + "oxi_state_guesses": [ + { + "Rb": 1, + "F": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1171 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2809 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01152 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0006142 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001394 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0002071 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "12.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.363 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HCl(aq)", + "charge": 0, + "molecular_weight": "36.46094 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-H", + "pmg_ion": { + "H": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HCl", + "formula_latex": "HCl", + "formula_hill": "Cl H", + "formula_pretty": "HCl", + "oxi_state_guesses": [ + { + "H": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1876 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2501 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00154 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "6.14e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-5.71e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "5.36e-07 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "17.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.54 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pm[+2]", + "charge": 2, + "molecular_weight": "145.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pm", + "@version": null + } + ], + "chemsys": "Pm", + "pmg_ion": { + "Pm": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pm+2", + "formula_latex": "Pm$^{+2}$", + "formula_hill": "Pm", + "formula_pretty": "Pm^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.38 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1394.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaBrO3(aq)", + "charge": 0, + "molecular_weight": "150.89196928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Br-Na-O", + "pmg_ion": { + "Na": 1, + "Br": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaBrO3", + "formula_latex": "NaBrO$_{3}$", + "formula_hill": "Br Na O3", + "formula_pretty": "NaBrO3", + "oxi_state_guesses": [ + { + "Na": 1, + "Br": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.02574 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2161 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00756 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.617 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0004794 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0007243 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001687 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "34.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.577 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiI(aq)", + "charge": 0, + "molecular_weight": "133.84547 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Li", + "pmg_ion": { + "Li": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiI", + "formula_latex": "LiI", + "formula_hill": "I Li", + "formula_pretty": "LiI", + "oxi_state_guesses": [ + { + "Li": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1903 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.478 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00554 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0006691 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001811 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000192 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.906 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PrCl3(aq)", + "charge": 0, + "molecular_weight": "247.26665 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Pr", + "pmg_ion": { + "Pr": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PrCl3", + "formula_latex": "PrCl$_{3}$", + "formula_hill": "Cl3 Pr", + "formula_pretty": "PrCl3", + "oxi_state_guesses": [ + { + "Pr": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.4 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5879 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.448 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02067 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.897 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002134 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002257 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.33e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "10.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.891 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiOH(aq)", + "charge": 0, + "molecular_weight": "23.94834 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-Li-O", + "pmg_ion": { + "Li": 1, + "O": 1, + "H": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiOH", + "formula_latex": "LiOH", + "formula_hill": "H Li O", + "formula_pretty": "LiOH", + "oxi_state_guesses": [ + { + "Li": 1, + "O": -2, + "H": 1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04217 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.08799 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00065 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "6.931e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0006398 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.253e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-4.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.9 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ScCl3(aq)", + "charge": 0, + "molecular_weight": "151.314912 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sc", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Sc", + "pmg_ion": { + "Sc": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ScCl3", + "formula_latex": "ScCl$_{3}$", + "formula_hill": "Cl3 Sc", + "formula_pretty": "ScCl3", + "oxi_state_guesses": [ + { + "Sc": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.15 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6682 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.921 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01982 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.9 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na2CO3(aq)", + "charge": 0, + "molecular_weight": "105.98843855999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-Na-O", + "pmg_ion": { + "Na": 2, + "C": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na2CO3", + "formula_latex": "Na$_{2}$CO$_{3}$", + "formula_hill": "C Na2 O3", + "formula_pretty": "Na2CO3", + "oxi_state_guesses": [ + { + "Na": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04625 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.264 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.002943 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.115 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0006672 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.000391 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001041 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-6.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.979 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Au[+2]", + "charge": 2, + "molecular_weight": "196.966569 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + } + ], + "chemsys": "Au", + "pmg_ion": { + "Au": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au+2", + "formula_latex": "Au$^{+2}$", + "formula_hill": "Au", + "formula_pretty": "Au^+2", + "oxi_state_guesses": [ + { + "Au": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1954.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "65.98501999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Li-O", + "pmg_ion": { + "Li": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiHC2O.1H2O", + "formula_latex": "LiHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 Li O2", + "formula_pretty": "LiHC2O.1H2O", + "oxi_state_guesses": [ + { + "Li": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Li": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Li": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Li": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1081 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.257 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0042 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.2285 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.3546 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.3956 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "39.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.305 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "65.98501999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Li-O", + "pmg_ion": { + "Li": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiHC2O.1H2O", + "formula_latex": "LiHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 Li O2", + "formula_pretty": "LiHC2O.1H2O", + "oxi_state_guesses": [ + { + "Li": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Li": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Li": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Li": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1081 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.257 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0042 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.2285 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.3546 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.3956 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "39.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.305 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + }, + "dielectric_zuber": { + "value": "8.48 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "SeO3[-1]", + "charge": -1, + "molecular_weight": "126.95819999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Se", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Se", + "pmg_ion": { + "Se": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SeO3-1", + "formula_latex": "SeO$_{3}$$^{-1}$", + "formula_hill": "O3 Se", + "formula_pretty": "SeO3^-1", + "oxi_state_guesses": [], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.9 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.4 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MnO4[-1]", + "charge": -1, + "molecular_weight": "118.935645 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Mn-O", + "pmg_ion": { + "Mn": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MnO4-1", + "formula_latex": "MnO$_{4}$$^{-1}$", + "formula_hill": "Mn O4", + "formula_pretty": "MnO4^-1", + "oxi_state_guesses": [ + { + "Mn": 7, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.45 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.05 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.4 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-187.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.632e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.057 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "LiCl(aq)", + "charge": 0, + "molecular_weight": "42.394000000000005 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Li", + "pmg_ion": { + "Li": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiCl", + "formula_latex": "LiCl", + "formula_hill": "Cl Li", + "formula_pretty": "LiCl", + "oxi_state_guesses": [ + { + "Li": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1516 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2975 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.003227 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000112 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0002186 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.729e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "16.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.288 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SrBr2(aq)", + "charge": 0, + "molecular_weight": "247.428 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Sr", + "pmg_ion": { + "Sr": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SrBr2", + "formula_latex": "SrBr$_{2}$", + "formula_hill": "Br2 Sr", + "formula_pretty": "SrBr2", + "oxi_state_guesses": [ + { + "Sr": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.32 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.846 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.004825 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.1 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.007083 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.04615 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.002154 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "31.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.082 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H8S(NO2)2(aq)", + "charge": 0, + "molecular_weight": "132.13952 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O-S", + "pmg_ion": { + "N": 2, + "H": 8, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H8S(NO2)2", + "formula_latex": "H$_{8}$S(NO$_{2}$)$_{2}$", + "formula_hill": "H8 N2 O4 S", + "formula_pretty": "H8S(NO2)2", + "oxi_state_guesses": [ + { + "N": 1, + "H": 1, + "S": -2, + "O": -2 + }, + { + "N": 2, + "H": 0.75, + "S": -2, + "O": -2 + }, + { + "N": -3, + "H": 1, + "S": 6, + "O": -2 + }, + { + "N": 3, + "H": 0.5, + "S": -2, + "O": -2 + }, + { + "N": 4, + "H": 0.25, + "S": -2, + "O": -2 + }, + { + "N": 5, + "H": 0, + "S": -2, + "O": -2 + }, + { + "N": -2, + "H": 1, + "S": 4, + "O": -2 + }, + { + "N": -1, + "H": 1, + "S": 2, + "O": -2 + }, + { + "N": -2, + "H": 0.75, + "S": 6, + "O": -2 + }, + { + "N": -1, + "H": 0.75, + "S": 4, + "O": -2 + }, + { + "N": 0, + "H": 0.75, + "S": 2, + "O": -2 + }, + { + "N": -1, + "H": 0.5, + "S": 6, + "O": -2 + }, + { + "N": 0, + "H": 0.5, + "S": 4, + "O": -2 + }, + { + "N": 1, + "H": 0.5, + "S": 2, + "O": -2 + }, + { + "N": 0.5, + "H": 1, + "S": -1, + "O": -2 + }, + { + "N": 0, + "H": 0.25, + "S": 6, + "O": -2 + }, + { + "N": 1, + "H": 0.25, + "S": 4, + "O": -2 + }, + { + "N": 1.5, + "H": 0.75, + "S": -1, + "O": -2 + }, + { + "N": 1, + "H": 0, + "S": 6, + "O": -2 + }, + { + "N": 2, + "H": 0.25, + "S": 2, + "O": -2 + }, + { + "N": 2, + "H": 0, + "S": 4, + "O": -2 + }, + { + "N": 3, + "H": 0, + "S": 2, + "O": -2 + }, + { + "N": 2, + "H": -0.25, + "S": 6, + "O": -2 + }, + { + "N": 3, + "H": -0.25, + "S": 4, + "O": -2 + }, + { + "N": 4, + "H": -0.25, + "S": 2, + "O": -2 + }, + { + "N": 3, + "H": -0.5, + "S": 6, + "O": -2 + }, + { + "N": 4, + "H": -0.5, + "S": 4, + "O": -2 + }, + { + "N": 5, + "H": -0.5, + "S": 2, + "O": -2 + }, + { + "N": 4, + "H": -0.75, + "S": 6, + "O": -2 + }, + { + "N": 5, + "H": -0.75, + "S": 4, + "O": -2 + }, + { + "N": 5, + "H": -1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 15, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04211 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.582 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00134 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ZnSO4(aq)", + "charge": 0, + "molecular_weight": "161.4716 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S-Zn", + "pmg_ion": { + "Zn": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ZnSO4", + "formula_latex": "ZnSO$_{4}$", + "formula_hill": "O4 S Zn", + "formula_pretty": "ZnSO4", + "oxi_state_guesses": [ + { + "Zn": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1991 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.63 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-37.74 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.02892 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.00155 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.004269 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0965 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0004204 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-7.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.403 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pa[+3]", + "charge": 3, + "molecular_weight": "231.03588 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pa", + "@version": null + } + ], + "chemsys": "Pa", + "pmg_ion": { + "Pa": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pa+3", + "formula_latex": "Pa$^{+3}$", + "formula_hill": "Pa", + "formula_pretty": "Pa^+3", + "oxi_state_guesses": [ + { + "Pa": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-3084.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaNO3(aq)", + "charge": 0, + "molecular_weight": "84.99466928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-Na-O", + "pmg_ion": { + "Na": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaNO3", + "formula_latex": "NaNO$_{3}$", + "formula_hill": "N Na O3", + "formula_pretty": "NaNO3", + "oxi_state_guesses": [ + { + "Na": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.003614 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2062 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-5.18e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.75 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "4.904e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0006559 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "2.789e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "27.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.76 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CaI2(aq)", + "charge": 0, + "molecular_weight": "293.88694 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "Ca-I", + "pmg_ion": { + "Ca": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CaI2", + "formula_latex": "CaI$_{2}$", + "formula_hill": "Ca I2", + "formula_pretty": "CaI2", + "oxi_state_guesses": [ + { + "Ca": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4301 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.878 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001749 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KClO3(aq)", + "charge": 0, + "molecular_weight": "122.5495 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-K-O", + "pmg_ion": { + "K": 1, + "Cl": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KClO3", + "formula_latex": "KClO$_{3}$", + "formula_hill": "Cl K O3", + "formula_pretty": "KClO3", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.09346 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2435 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00176 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.7 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MgCl2(aq)", + "charge": 0, + "molecular_weight": "95.21100000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Mg", + "pmg_ion": { + "Mg": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MgCl2", + "formula_latex": "MgCl$_{2}$", + "formula_hill": "Cl2 Mg", + "formula_pretty": "MgCl2", + "oxi_state_guesses": [ + { + "Mg": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3553 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.644 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005098 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.925 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001747 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0007983 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.76e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "14.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.411 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsNO2(aq)", + "charge": 0, + "molecular_weight": "178.9109519 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cs-N-O", + "pmg_ion": { + "Cs": 1, + "N": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsNO2", + "formula_latex": "CsNO$_{2}$", + "formula_hill": "Cs N O2", + "formula_pretty": "CsNO2", + "oxi_state_guesses": [ + { + "Cs": 1, + "N": 3, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.03058 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.1855 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00233 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KOH(aq)", + "charge": 0, + "molecular_weight": "56.10564 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-K-O", + "pmg_ion": { + "K": 1, + "O": 1, + "H": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KOH", + "formula_latex": "KOH", + "formula_hill": "H K O", + "formula_pretty": "KOH", + "oxi_state_guesses": [ + { + "K": 1, + "O": -2, + "H": 1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1611 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.137 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00138 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "14.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002293 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0001509 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.5e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "5.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "14.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PO4[-3]", + "charge": -3, + "molecular_weight": "94.971362 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-P", + "pmg_ion": { + "P": 1, + "O": 4, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PO4-3", + "formula_latex": "PO$_{4}$$^{-3}$", + "formula_hill": "O4 P", + "formula_pretty": "PO4^-3", + "oxi_state_guesses": [ + { + "P": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.38 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2621.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.24e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "FeCl2(aq)", + "charge": 0, + "molecular_weight": "126.751 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Fe", + "pmg_ion": { + "Fe": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "FeCl2", + "formula_latex": "FeCl$_{2}$", + "formula_hill": "Cl2 Fe", + "formula_pretty": "FeCl2", + "oxi_state_guesses": [ + { + "Fe": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3516 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.432 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0156 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.05 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001938 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.008436 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001231 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "12.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.49 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "S[-2]", + "charge": -2, + "molecular_weight": "32.065 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + } + ], + "chemsys": "S", + "pmg_ion": { + "S": 1, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "S-2", + "formula_latex": "S$^{-2}$", + "formula_hill": "S", + "formula_pretty": "S^-2", + "oxi_state_guesses": [ + { + "S": -2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1224.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HS[-1]", + "charge": -1, + "molecular_weight": "33.072939999999996 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + } + ], + "chemsys": "H-S", + "pmg_ion": { + "H": 1, + "S": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HS-1", + "formula_latex": "HS$^{-1}$", + "formula_hill": "H S", + "formula_pretty": "HS^-1", + "oxi_state_guesses": [ + { + "H": 1, + "S": -2 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-267.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.731e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K2CO3(aq)", + "charge": 0, + "molecular_weight": "138.2055 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-K-O", + "pmg_ion": { + "K": 2, + "C": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K2CO3", + "formula_latex": "K$_{2}$CO$_{3}$", + "formula_hill": "C K2 O3", + "formula_pretty": "K2CO3", + "oxi_state_guesses": [ + { + "K": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1305 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.606 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00024 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.102 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0003036 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002002 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.749e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "13.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.236 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "P3O10[-5]", + "charge": -5, + "molecular_weight": "252.915286 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-P", + "pmg_ion": { + "P": 3, + "O": 10, + "charge": -5, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "P3O10-5", + "formula_latex": "P$_{3}$O$_{10}$$^{-5}$", + "formula_hill": "O10 P3", + "formula_pretty": "P3O10^-5", + "oxi_state_guesses": [ + { + "P": 5, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.81e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Eu[+3]", + "charge": 3, + "molecular_weight": "151.964 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Eu", + "@version": null + } + ], + "chemsys": "Eu", + "pmg_ion": { + "Eu": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Eu+3", + "formula_latex": "Eu$^{+3}$", + "formula_hill": "Eu", + "formula_pretty": "Eu^+3", + "oxi_state_guesses": [ + { + "Eu": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.087 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.35 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.12 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3476.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.02e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.618 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "NO2[-1]", + "charge": -1, + "molecular_weight": "46.0055 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O", + "pmg_ion": { + "N": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NO2-1", + "formula_latex": "NO$_{2}$$^{-1}$", + "formula_hill": "N O2", + "formula_pretty": "NO2^-1", + "oxi_state_guesses": [ + { + "N": 3, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.92 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-340.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.912e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NiCl2(aq)", + "charge": 0, + "molecular_weight": "129.5994 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ni", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Ni", + "pmg_ion": { + "Ni": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NiCl2", + "formula_latex": "NiCl$_{2}$", + "formula_hill": "Cl2 Ni", + "formula_pretty": "NiCl2", + "oxi_state_guesses": [ + { + "Ni": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3692 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.441 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01109 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000931 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.009151 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0002144 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "11.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Fe(CN)6[-3]", + "charge": -3, + "molecular_weight": "211.9494 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-Fe-N", + "pmg_ion": { + "Fe": 1, + "C": 6, + "N": 6, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Fe(CN)6-3", + "formula_latex": "Fe(CN)$_{6}$$^{-3}$", + "formula_hill": "C6 Fe N6", + "formula_pretty": "Fe(CN)6^-3", + "oxi_state_guesses": [ + { + "Fe": 3, + "C": 2, + "N": -3 + }, + { + "Fe": 2, + "C": 2.1666666666666665, + "N": -3 + }, + { + "Fe": 3, + "C": 1.3333333333333333, + "N": -2.3333333333333335 + }, + { + "Fe": 3, + "C": 1.6666666666666667, + "N": -2.6666666666666665 + }, + { + "Fe": 3, + "C": 1.8333333333333333, + "N": -2.8333333333333335 + }, + { + "Fe": 3, + "C": 1, + "N": -2 + }, + { + "Fe": 2, + "C": 2, + "N": -2.8333333333333335 + }, + { + "Fe": 2, + "C": 1.5, + "N": -2.3333333333333335 + }, + { + "Fe": 2, + "C": 1.8333333333333333, + "N": -2.6666666666666665 + }, + { + "Fe": 3, + "C": 0.6666666666666666, + "N": -1.6666666666666667 + }, + { + "Fe": 2, + "C": 1.1666666666666667, + "N": -2 + }, + { + "Fe": 2, + "C": 0.8333333333333334, + "N": -1.6666666666666667 + }, + { + "Fe": 3, + "C": 1.5, + "N": -2.5 + }, + { + "Fe": 2, + "C": 1.3333333333333333, + "N": -2.1666666666666665 + }, + { + "Fe": 2, + "C": 1.6666666666666667, + "N": -2.5 + }, + { + "Fe": 3, + "C": 0, + "N": -1 + }, + { + "Fe": 3, + "C": 0.3333333333333333, + "N": -1.3333333333333333 + }, + { + "Fe": 2, + "C": 1, + "N": -1.8333333333333333 + }, + { + "Fe": 3, + "C": 1.1666666666666667, + "N": -2.1666666666666665 + }, + { + "Fe": 3, + "C": 0.5, + "N": -1.5 + }, + { + "Fe": 2, + "C": 0.16666666666666666, + "N": -1 + }, + { + "Fe": 3, + "C": -0.3333333333333333, + "N": -0.6666666666666666 + }, + { + "Fe": 2, + "C": 0.6666666666666666, + "N": -1.5 + }, + { + "Fe": 3, + "C": 0.8333333333333334, + "N": -1.8333333333333333 + }, + { + "Fe": 2, + "C": 0.5, + "N": -1.3333333333333333 + }, + { + "Fe": 3, + "C": -0.6666666666666666, + "N": -0.3333333333333333 + }, + { + "Fe": 2, + "C": -0.16666666666666666, + "N": -0.6666666666666666 + }, + { + "Fe": 2, + "C": -0.5, + "N": -0.3333333333333333 + }, + { + "Fe": 2, + "C": 0, + "N": -0.8333333333333334 + }, + { + "Fe": 3, + "C": 0.16666666666666666, + "N": -1.1666666666666667 + }, + { + "Fe": 2, + "C": 0.3333333333333333, + "N": -1.1666666666666667 + }, + { + "Fe": 3, + "C": -1.3333333333333333, + "N": 0.3333333333333333 + }, + { + "Fe": 3, + "C": -1, + "N": 0 + }, + { + "Fe": 2, + "C": -0.3333333333333333, + "N": -0.5 + }, + { + "Fe": 3, + "C": -0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "Fe": 3, + "C": -0.8333333333333334, + "N": -0.16666666666666666 + }, + { + "Fe": 2, + "C": -1.1666666666666667, + "N": 0.3333333333333333 + }, + { + "Fe": 3, + "C": -1.6666666666666667, + "N": 0.6666666666666666 + }, + { + "Fe": 2, + "C": -0.6666666666666666, + "N": -0.16666666666666666 + }, + { + "Fe": 3, + "C": -0.5, + "N": -0.5 + }, + { + "Fe": 2, + "C": -0.8333333333333334, + "N": 0 + }, + { + "Fe": 3, + "C": -2, + "N": 1 + }, + { + "Fe": 2, + "C": -1.5, + "N": 0.6666666666666666 + }, + { + "Fe": 2, + "C": -1.8333333333333333, + "N": 1 + }, + { + "Fe": 2, + "C": -1.3333333333333333, + "N": 0.5 + }, + { + "Fe": 3, + "C": -1.1666666666666667, + "N": 0.16666666666666666 + }, + { + "Fe": 2, + "C": -1, + "N": 0.16666666666666666 + }, + { + "Fe": 3, + "C": -2.6666666666666665, + "N": 1.6666666666666667 + }, + { + "Fe": 3, + "C": -2.3333333333333335, + "N": 1.3333333333333333 + }, + { + "Fe": 2, + "C": -1.6666666666666667, + "N": 0.8333333333333334 + }, + { + "Fe": 3, + "C": -1.5, + "N": 0.5 + }, + { + "Fe": 3, + "C": -2.1666666666666665, + "N": 1.1666666666666667 + }, + { + "Fe": 2, + "C": -2.5, + "N": 1.6666666666666667 + }, + { + "Fe": 3, + "C": -3, + "N": 2 + }, + { + "Fe": 2, + "C": -2, + "N": 1.1666666666666667 + }, + { + "Fe": 3, + "C": -1.8333333333333333, + "N": 0.8333333333333334 + }, + { + "Fe": 2, + "C": -2.1666666666666665, + "N": 1.3333333333333333 + }, + { + "Fe": 3, + "C": -3.3333333333333335, + "N": 2.3333333333333335 + }, + { + "Fe": 2, + "C": -2.8333333333333335, + "N": 2 + }, + { + "Fe": 2, + "C": -3.1666666666666665, + "N": 2.3333333333333335 + }, + { + "Fe": 2, + "C": -2.6666666666666665, + "N": 1.8333333333333333 + }, + { + "Fe": 3, + "C": -2.5, + "N": 1.5 + }, + { + "Fe": 2, + "C": -2.3333333333333335, + "N": 1.5 + }, + { + "Fe": 3, + "C": -4, + "N": 3 + }, + { + "Fe": 3, + "C": -3.6666666666666665, + "N": 2.6666666666666665 + }, + { + "Fe": 2, + "C": -3, + "N": 2.1666666666666665 + }, + { + "Fe": 3, + "C": -2.8333333333333335, + "N": 1.8333333333333333 + }, + { + "Fe": 3, + "C": -3.5, + "N": 2.5 + }, + { + "Fe": 2, + "C": -3.8333333333333335, + "N": 3 + }, + { + "Fe": 2, + "C": -3.3333333333333335, + "N": 2.5 + }, + { + "Fe": 3, + "C": -3.1666666666666665, + "N": 2.1666666666666665 + }, + { + "Fe": 2, + "C": -3.5, + "N": 2.6666666666666665 + }, + { + "Fe": 2, + "C": -4, + "N": 3.1666666666666665 + }, + { + "Fe": 3, + "C": -3.8333333333333335, + "N": 2.8333333333333335 + }, + { + "Fe": 2, + "C": -3.6666666666666665, + "N": 2.8333333333333335 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "4.4 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2235.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.96e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.129 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Fe[+3]", + "charge": 3, + "molecular_weight": "55.845 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + } + ], + "chemsys": "Fe", + "pmg_ion": { + "Fe": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Fe+3", + "formula_latex": "Fe$^{+3}$", + "formula_hill": "Fe", + "formula_pretty": "Fe^+3", + "oxi_state_guesses": [ + { + "Fe": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.785 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.57 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-55.1 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.65 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4383.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.04e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.69 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Cu[+2]", + "charge": 2, + "molecular_weight": "63.546 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + } + ], + "chemsys": "Cu", + "pmg_ion": { + "Cu": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cu+2", + "formula_latex": "Cu$^{+2}$", + "formula_hill": "Cu", + "formula_pretty": "Cu^+2", + "oxi_state_guesses": [ + { + "Cu": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.87 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.19 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-31.8 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.73 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2086.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.14e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.376 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "K2PHO4(aq)", + "charge": 0, + "molecular_weight": "174.175902 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-K-O-P", + "pmg_ion": { + "K": 2, + "H": 1, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K2PHO4", + "formula_latex": "K$_{2}$PHO$_{4}$", + "formula_hill": "H K2 O4 P", + "formula_pretty": "K2PHO4", + "oxi_state_guesses": [ + { + "K": 1, + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.043 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.147 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001486 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.003047 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.01139 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.001433 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "25.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.269 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Br[-0.33333333]", + "charge": -1, + "molecular_weight": "239.712 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br", + "pmg_ion": { + "Br": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Br-1", + "formula_latex": "Br$^{-1}$", + "formula_hill": "Br3", + "formula_pretty": "Br^-1", + "oxi_state_guesses": [], + "n_atoms": 3, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.85 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.145e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Au(CN)4[-1]", + "charge": -1, + "molecular_weight": "301.036169 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "Au-C-N", + "pmg_ion": { + "Au": 1, + "C": 4, + "N": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au(CN)4-1", + "formula_latex": "Au(CN)$_{4}$$^{-1}$", + "formula_hill": "C4 Au N4", + "formula_pretty": "Au(CN)4^-1", + "oxi_state_guesses": [ + { + "Au": 3, + "C": 2, + "N": -3 + }, + { + "Au": 1, + "C": 2.5, + "N": -3 + }, + { + "Au": 2, + "C": 2.25, + "N": -3 + }, + { + "Au": -1, + "C": 3, + "N": -3 + }, + { + "Au": 5, + "C": 1.5, + "N": -3 + }, + { + "Au": 1, + "C": 2, + "N": -2.5 + }, + { + "Au": 2, + "C": 2, + "N": -2.75 + }, + { + "Au": -1, + "C": 2, + "N": -2 + }, + { + "Au": -1, + "C": 2.5, + "N": -2.5 + }, + { + "Au": 1, + "C": 2.25, + "N": -2.75 + }, + { + "Au": -1, + "C": 1.5, + "N": -1.5 + }, + { + "Au": 3, + "C": 1.5, + "N": -2.5 + }, + { + "Au": 3, + "C": 0, + "N": -1 + }, + { + "Au": 5, + "C": 0, + "N": -1.5 + }, + { + "Au": 1, + "C": 1.5, + "N": -2 + }, + { + "Au": 1, + "C": 0.5, + "N": -1 + }, + { + "Au": 3, + "C": 0.5, + "N": -1.5 + }, + { + "Au": -1, + "C": 1, + "N": -1 + }, + { + "Au": 2, + "C": 1.75, + "N": -2.5 + }, + { + "Au": 2, + "C": 0.25, + "N": -1 + }, + { + "Au": 3, + "C": 1.75, + "N": -2.75 + }, + { + "Au": 1, + "C": 1, + "N": -1.5 + }, + { + "Au": 5, + "C": 0.5, + "N": -2 + }, + { + "Au": 5, + "C": 1, + "N": -2.5 + }, + { + "Au": 2, + "C": 0.75, + "N": -1.5 + }, + { + "Au": 3, + "C": 1, + "N": -2 + }, + { + "Au": 5, + "C": -0.5, + "N": -1 + }, + { + "Au": -1, + "C": 2.75, + "N": -2.75 + }, + { + "Au": 5, + "C": 1.25, + "N": -2.75 + }, + { + "Au": 2, + "C": 1.25, + "N": -2 + }, + { + "Au": -1, + "C": 2.25, + "N": -2.25 + }, + { + "Au": -1, + "C": 0, + "N": 0 + }, + { + "Au": 1, + "C": 0, + "N": -0.5 + }, + { + "Au": 2, + "C": 1.5, + "N": -2.25 + }, + { + "Au": 2, + "C": 0, + "N": -0.75 + }, + { + "Au": -1, + "C": 0.5, + "N": -0.5 + }, + { + "Au": 2, + "C": 0.5, + "N": -1.25 + }, + { + "Au": 1, + "C": 1.75, + "N": -2.25 + }, + { + "Au": 1, + "C": 0.25, + "N": -0.75 + }, + { + "Au": -1, + "C": 1.75, + "N": -1.75 + }, + { + "Au": 3, + "C": 0.25, + "N": -1.25 + }, + { + "Au": -1, + "C": 0.75, + "N": -0.75 + }, + { + "Au": 1, + "C": 0.75, + "N": -1.25 + }, + { + "Au": 2, + "C": 1, + "N": -1.75 + }, + { + "Au": -1, + "C": -0.5, + "N": 0.5 + }, + { + "Au": 5, + "C": 0.25, + "N": -1.75 + }, + { + "Au": 5, + "C": 0.75, + "N": -2.25 + }, + { + "Au": 1, + "C": -0.5, + "N": 0 + }, + { + "Au": 3, + "C": -0.5, + "N": -0.5 + }, + { + "Au": 3, + "C": -2, + "N": 1 + }, + { + "Au": 3, + "C": 0.75, + "N": -1.75 + }, + { + "Au": 5, + "C": -2, + "N": 0.5 + }, + { + "Au": 1, + "C": -1.5, + "N": 1 + }, + { + "Au": -1, + "C": 1.25, + "N": -1.25 + }, + { + "Au": 3, + "C": -1.5, + "N": 0.5 + }, + { + "Au": 5, + "C": -1.5, + "N": 0 + }, + { + "Au": -1, + "C": -1, + "N": 1 + }, + { + "Au": 2, + "C": -0.25, + "N": -0.5 + }, + { + "Au": 2, + "C": -1.75, + "N": 1 + }, + { + "Au": 3, + "C": 1.25, + "N": -2.25 + }, + { + "Au": 3, + "C": -0.25, + "N": -0.75 + }, + { + "Au": 1, + "C": -1, + "N": 0.5 + }, + { + "Au": 5, + "C": -0.25, + "N": -1.25 + }, + { + "Au": 1, + "C": 1.25, + "N": -1.75 + }, + { + "Au": 3, + "C": -1, + "N": 0 + }, + { + "Au": 5, + "C": -1, + "N": -0.5 + }, + { + "Au": 2, + "C": -1.25, + "N": 0.5 + }, + { + "Au": 2, + "C": -0.75, + "N": 0 + }, + { + "Au": 5, + "C": -2.5, + "N": 1 + }, + { + "Au": 5, + "C": -0.75, + "N": -0.75 + }, + { + "Au": -1, + "C": 0.25, + "N": -0.25 + }, + { + "Au": -1, + "C": -2, + "N": 2 + }, + { + "Au": 1, + "C": -2, + "N": 1.5 + }, + { + "Au": 2, + "C": -0.5, + "N": -0.25 + }, + { + "Au": 2, + "C": -2, + "N": 1.25 + }, + { + "Au": -1, + "C": -1.5, + "N": 1.5 + }, + { + "Au": 2, + "C": -1.5, + "N": 0.75 + }, + { + "Au": -1, + "C": -0.25, + "N": 0.25 + }, + { + "Au": 1, + "C": -0.25, + "N": -0.25 + }, + { + "Au": 1, + "C": -1.75, + "N": 1.25 + }, + { + "Au": 3, + "C": -1.75, + "N": 0.75 + }, + { + "Au": 2, + "C": -1, + "N": 0.25 + }, + { + "Au": 5, + "C": -1.75, + "N": 0.25 + }, + { + "Au": -1, + "C": -1.25, + "N": 1.25 + }, + { + "Au": 1, + "C": -1.25, + "N": 0.75 + }, + { + "Au": -1, + "C": -2.5, + "N": 2.5 + }, + { + "Au": 3, + "C": -1.25, + "N": 0.25 + }, + { + "Au": 5, + "C": -1.25, + "N": -0.25 + }, + { + "Au": 1, + "C": -2.5, + "N": 2 + }, + { + "Au": -1, + "C": -0.75, + "N": 0.75 + }, + { + "Au": 3, + "C": -2.5, + "N": 1.5 + }, + { + "Au": 3, + "C": -4, + "N": 3 + }, + { + "Au": 1, + "C": -0.75, + "N": 0.25 + }, + { + "Au": 5, + "C": -4, + "N": 2.5 + }, + { + "Au": 3, + "C": -0.75, + "N": -0.25 + }, + { + "Au": 1, + "C": -3.5, + "N": 3 + }, + { + "Au": 3, + "C": -3.5, + "N": 2.5 + }, + { + "Au": 5, + "C": -3.5, + "N": 2 + }, + { + "Au": -1, + "C": -3, + "N": 3 + }, + { + "Au": 2, + "C": -2.25, + "N": 1.5 + }, + { + "Au": 2, + "C": -3.75, + "N": 3 + }, + { + "Au": 3, + "C": -2.25, + "N": 1.25 + }, + { + "Au": 1, + "C": -3, + "N": 2.5 + }, + { + "Au": 5, + "C": -2.25, + "N": 0.75 + }, + { + "Au": 3, + "C": -3, + "N": 2 + }, + { + "Au": 5, + "C": -3, + "N": 1.5 + }, + { + "Au": 2, + "C": -3.25, + "N": 2.5 + }, + { + "Au": 2, + "C": -2.75, + "N": 2 + }, + { + "Au": 5, + "C": -2.75, + "N": 1.25 + }, + { + "Au": -1, + "C": -1.75, + "N": 1.75 + }, + { + "Au": -1, + "C": -4, + "N": 4 + }, + { + "Au": 1, + "C": -4, + "N": 3.5 + }, + { + "Au": 2, + "C": -2.5, + "N": 1.75 + }, + { + "Au": 2, + "C": -4, + "N": 3.25 + }, + { + "Au": -1, + "C": -3.5, + "N": 3.5 + }, + { + "Au": 2, + "C": -3.5, + "N": 2.75 + }, + { + "Au": -1, + "C": -2.25, + "N": 2.25 + }, + { + "Au": 1, + "C": -2.25, + "N": 1.75 + }, + { + "Au": 1, + "C": -3.75, + "N": 3.25 + }, + { + "Au": 3, + "C": -3.75, + "N": 2.75 + }, + { + "Au": 2, + "C": -3, + "N": 2.25 + }, + { + "Au": 5, + "C": -3.75, + "N": 2.25 + }, + { + "Au": -1, + "C": -3.25, + "N": 3.25 + }, + { + "Au": 1, + "C": -3.25, + "N": 2.75 + }, + { + "Au": 3, + "C": -3.25, + "N": 2.25 + }, + { + "Au": 5, + "C": -3.25, + "N": 1.75 + }, + { + "Au": -1, + "C": -2.75, + "N": 2.75 + }, + { + "Au": 1, + "C": -2.75, + "N": 2.25 + }, + { + "Au": 3, + "C": -2.75, + "N": 1.75 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.59e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HBr(aq)", + "charge": 0, + "molecular_weight": "80.91194 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-H", + "pmg_ion": { + "H": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HBr", + "formula_latex": "HBr", + "formula_hill": "Br H", + "formula_pretty": "HBr", + "oxi_state_guesses": [ + { + "H": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2093 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3401 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001364 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-4.176e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.000453 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-2.08e-07 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "24.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.493 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "W[+3]", + "charge": 3, + "molecular_weight": "183.84 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "W", + "@version": null + } + ], + "chemsys": "W", + "pmg_ion": { + "W": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "W+3", + "formula_latex": "W$^{+3}$", + "formula_hill": "W", + "formula_pretty": "W^+3", + "oxi_state_guesses": [ + { + "W": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4306.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CSN[-1]", + "charge": -1, + "molecular_weight": "58.0824 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-N-S", + "pmg_ion": { + "S": 1, + "C": 1, + "N": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CSN-1", + "formula_latex": "CSN$^{-1}$", + "formula_hill": "C N S", + "formula_pretty": "CSN^-1", + "oxi_state_guesses": [ + { + "S": -2, + "C": 4, + "N": -3 + }, + { + "S": -2, + "C": 2, + "N": -1 + }, + { + "S": -2, + "C": -4, + "N": 5 + }, + { + "S": -2, + "C": -2, + "N": 3 + }, + { + "S": -2, + "C": 3, + "N": -2 + }, + { + "S": 6, + "C": -4, + "N": -3 + }, + { + "S": -1, + "C": 3, + "N": -3 + }, + { + "S": 4, + "C": -2, + "N": -3 + }, + { + "S": -1, + "C": 2, + "N": -2 + }, + { + "S": 4, + "C": -4, + "N": -1 + }, + { + "S": -1, + "C": -3, + "N": 3 + }, + { + "S": 2, + "C": -4, + "N": 1 + }, + { + "S": 4, + "C": -3, + "N": -2 + }, + { + "S": 2, + "C": -2, + "N": -1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.13 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-247.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.758e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.022 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "HO2[-1]", + "charge": -1, + "molecular_weight": "33.00674 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O", + "pmg_ion": { + "H": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HO2-1", + "formula_latex": "HO$_{2}$$^{-1}$", + "formula_hill": "H O2", + "formula_pretty": "HO2^-1", + "oxi_state_guesses": [], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.8 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-401.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tl[+3]", + "charge": 3, + "molecular_weight": "204.3833 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + } + ], + "chemsys": "Tl", + "pmg_ion": { + "Tl": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tl+3", + "formula_latex": "Tl$^{+3}$", + "formula_hill": "Tl", + "formula_pretty": "Tl^+3", + "oxi_state_guesses": [ + { + "Tl": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.025 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.88 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4102.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HOsO5[-1]", + "charge": -1, + "molecular_weight": "271.23494 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Os", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-Os", + "pmg_ion": { + "H": 1, + "Os": 1, + "O": 5, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HOsO5-1", + "formula_latex": "HOsO$_{5}$$^{-1}$", + "formula_hill": "H O5 Os", + "formula_pretty": "HOsO5^-1", + "oxi_state_guesses": [ + { + "H": 1, + "Os": 8, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CuCl2(aq)", + "charge": 0, + "molecular_weight": "134.452 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Cu", + "pmg_ion": { + "Cu": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CuCl2", + "formula_latex": "CuCl$_{2}$", + "formula_hill": "Cl2 Cu", + "formula_pretty": "CuCl2", + "oxi_state_guesses": [ + { + "Cu": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.277 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.496 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02806 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.75 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000143 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001121 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "5.71e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "10.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.603 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CaCl2(aq)", + "charge": 0, + "molecular_weight": "110.98400000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Ca-Cl", + "pmg_ion": { + "Ca": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CaCl2", + "formula_latex": "CaCl$_{2}$", + "formula_hill": "Ca Cl2", + "formula_pretty": "CaCl2", + "oxi_state_guesses": [ + { + "Ca": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.31 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.618 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00125 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0003049 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003313 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "4.089e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "20.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Gd[+3]", + "charge": 3, + "molecular_weight": "157.25 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Gd", + "@version": null + } + ], + "chemsys": "Gd", + "pmg_ion": { + "Gd": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Gd+3", + "formula_latex": "Gd$^{+3}$", + "formula_hill": "Gd", + "formula_pretty": "Gd^+3", + "oxi_state_guesses": [ + { + "Gd": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.075 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.34 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.105 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3500.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.97e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.64 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "KCSN(aq)", + "charge": 0, + "molecular_weight": "97.18069999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-K-N-S", + "pmg_ion": { + "K": 1, + "S": 1, + "C": 1, + "N": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KCSN", + "formula_latex": "KCSN", + "formula_hill": "C K N S", + "formula_pretty": "KCSN", + "oxi_state_guesses": [ + { + "K": 1, + "S": -2, + "C": 4, + "N": -3 + }, + { + "K": 1, + "S": -2, + "C": 2, + "N": -1 + }, + { + "K": 1, + "S": -2, + "C": -4, + "N": 5 + }, + { + "K": 1, + "S": -2, + "C": -2, + "N": 3 + }, + { + "K": 1, + "S": -2, + "C": 3, + "N": -2 + }, + { + "K": 1, + "S": 6, + "C": -4, + "N": -3 + }, + { + "K": 1, + "S": -1, + "C": 3, + "N": -3 + }, + { + "K": 1, + "S": 4, + "C": -2, + "N": -3 + }, + { + "K": 1, + "S": -1, + "C": 2, + "N": -2 + }, + { + "K": 1, + "S": 4, + "C": -4, + "N": -1 + }, + { + "K": 1, + "S": -1, + "C": -3, + "N": 3 + }, + { + "K": 1, + "S": 2, + "C": -4, + "N": 1 + }, + { + "K": 1, + "S": 4, + "C": -3, + "N": -2 + }, + { + "K": 1, + "S": 2, + "C": -2, + "N": -1 + } + ], + "n_atoms": 4, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04159 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2291 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00254 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001886 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01131 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0004367 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "44.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.843 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ZnBr2(aq)", + "charge": 0, + "molecular_weight": "225.21699999999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Zn", + "pmg_ion": { + "Zn": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ZnBr2", + "formula_latex": "ZnBr$_{2}$", + "formula_hill": "Br2 Zn", + "formula_pretty": "ZnBr2", + "oxi_state_guesses": [ + { + "Zn": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4122 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.926 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.08267 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001058 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0007117 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0003739 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "20.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.999 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SrCl2(aq)", + "charge": 0, + "molecular_weight": "158.526 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Sr", + "pmg_ion": { + "Sr": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SrCl2", + "formula_latex": "SrCl$_{2}$", + "formula_hill": "Cl2 Sr", + "formula_pretty": "SrCl2", + "oxi_state_guesses": [ + { + "Sr": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2841 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.543 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00113 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.038 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0001879 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.000902 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0003076 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "17.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "B(H5C6)4[-1]", + "charge": -1, + "molecular_weight": "319.22659999999996 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "B", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "B-C-H", + "pmg_ion": { + "B": 1, + "C": 24, + "H": 20, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "B(H5C6)4-1", + "formula_latex": "B(H$_{5}$C$_{6}$)$_{4}$$^{-1}$", + "formula_hill": "C24 H20 B", + "formula_pretty": "B(H5C6)4^-1", + "oxi_state_guesses": [ + { + "B": 3, + "C": -1, + "H": 1 + }, + { + "B": 3, + "C": -0.9166666666666666, + "H": 0.9 + }, + { + "B": -3, + "C": -0.75, + "H": 1 + }, + { + "B": 3, + "C": -0.8333333333333334, + "H": 0.8 + }, + { + "B": -3, + "C": -0.6666666666666666, + "H": 0.9 + }, + { + "B": 3, + "C": -0.75, + "H": 0.7 + }, + { + "B": 3, + "C": -0.6666666666666666, + "H": 0.6 + }, + { + "B": -3, + "C": -0.5833333333333334, + "H": 0.8 + }, + { + "B": 3, + "C": -0.5833333333333334, + "H": 0.5 + }, + { + "B": -3, + "C": -0.5, + "H": 0.7 + }, + { + "B": -3, + "C": -0.4166666666666667, + "H": 0.6 + }, + { + "B": 3, + "C": -0.5, + "H": 0.4 + }, + { + "B": -3, + "C": -0.3333333333333333, + "H": 0.5 + }, + { + "B": 3, + "C": -0.4166666666666667, + "H": 0.3 + }, + { + "B": 3, + "C": -0.3333333333333333, + "H": 0.2 + }, + { + "B": -3, + "C": -0.25, + "H": 0.4 + }, + { + "B": 3, + "C": -0.25, + "H": 0.1 + }, + { + "B": -3, + "C": -0.16666666666666666, + "H": 0.3 + }, + { + "B": -3, + "C": -0.08333333333333333, + "H": 0.2 + }, + { + "B": 3, + "C": -0.16666666666666666, + "H": 0 + }, + { + "B": -3, + "C": 0, + "H": 0.1 + }, + { + "B": 3, + "C": -0.08333333333333333, + "H": -0.1 + }, + { + "B": 3, + "C": 0, + "H": -0.2 + }, + { + "B": -3, + "C": 0.08333333333333333, + "H": 0 + }, + { + "B": 3, + "C": 0.08333333333333333, + "H": -0.3 + }, + { + "B": -3, + "C": 0.16666666666666666, + "H": -0.1 + }, + { + "B": -3, + "C": 0.25, + "H": -0.2 + }, + { + "B": 3, + "C": 0.16666666666666666, + "H": -0.4 + }, + { + "B": -3, + "C": 0.3333333333333333, + "H": -0.3 + }, + { + "B": 3, + "C": 0.25, + "H": -0.5 + }, + { + "B": 3, + "C": 0.3333333333333333, + "H": -0.6 + }, + { + "B": -3, + "C": 0.4166666666666667, + "H": -0.4 + }, + { + "B": 3, + "C": 0.4166666666666667, + "H": -0.7 + }, + { + "B": -3, + "C": 0.5, + "H": -0.5 + }, + { + "B": -3, + "C": 0.5833333333333334, + "H": -0.6 + }, + { + "B": 3, + "C": 0.5, + "H": -0.8 + }, + { + "B": -3, + "C": 0.6666666666666666, + "H": -0.7 + }, + { + "B": 3, + "C": 0.5833333333333334, + "H": -0.9 + }, + { + "B": 3, + "C": 0.6666666666666666, + "H": -1 + }, + { + "B": -3, + "C": 0.75, + "H": -0.8 + }, + { + "B": -3, + "C": 0.8333333333333334, + "H": -0.9 + }, + { + "B": -3, + "C": 0.9166666666666666, + "H": -1 + } + ], + "n_atoms": 45, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.59e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaClO4(aq)", + "charge": 0, + "molecular_weight": "122.44036928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-Na-O", + "pmg_ion": { + "Na": 1, + "Cl": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaClO4", + "formula_latex": "NaClO$_{4}$", + "formula_hill": "Cl Na O4", + "formula_pretty": "NaClO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.0185 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.286 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.002029 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001057 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002797 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-9.971e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.507 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cd(NO3)2(aq)", + "charge": 0, + "molecular_weight": "236.42079999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cd-N-O", + "pmg_ion": { + "Cd": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cd(NO3)2", + "formula_latex": "Cd(NO$_{3}$)$_{2}$", + "formula_hill": "Cd N2 O6", + "formula_pretty": "Cd(NO3)2", + "oxi_state_guesses": [ + { + "Cd": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2833 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.665 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02426 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0001585 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0006157 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "9.018e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "43.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Al2(SO4)3(aq)", + "charge": 0, + "molecular_weight": "342.15087719999997 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Al", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Al-O-S", + "pmg_ion": { + "Al": 2, + "S": 3, + "O": 12, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Al2(SO4)3", + "formula_latex": "Al$_{2}$(SO$_{4}$)$_{3}$", + "formula_hill": "Al2 O12 S3", + "formula_pretty": "Al2(SO4)3", + "oxi_state_guesses": [ + { + "Al": 3, + "S": 6, + "O": -2 + } + ], + "n_atoms": 17, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.84 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.822 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "21.12 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-4813.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0799 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.1 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001082 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0176 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "25.74 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000204 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-42.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.063 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbOH(aq)", + "charge": 0, + "molecular_weight": "102.47514 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-O-Rb", + "pmg_ion": { + "Rb": 1, + "O": 1, + "H": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbOH", + "formula_latex": "RbOH", + "formula_hill": "H O Rb", + "formula_pretty": "RbOH", + "oxi_state_guesses": [ + { + "Rb": 1, + "O": -2, + "H": 1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1404 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2992 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.003028 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001028 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.008523 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-9.437e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "10.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.981 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K[+1]", + "charge": 1, + "molecular_weight": "39.0983 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + } + ], + "chemsys": "K", + "pmg_ion": { + "K": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K+1", + "formula_latex": "K$^{+1}$", + "formula_hill": "K", + "formula_pretty": "K^+1", + "oxi_state_guesses": [ + { + "K": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.52 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.31 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "5.2 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.38 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-356.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.957e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.009 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "2.43 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "MnSO4(aq)", + "charge": 0, + "molecular_weight": "151.000645 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Mn-O-S", + "pmg_ion": { + "Mn": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MnSO4", + "formula_latex": "MnSO$_{4}$", + "formula_hill": "Mn O4 S", + "formula_pretty": "MnSO4", + "oxi_state_guesses": [ + { + "Mn": 2, + "S": 6, + "O": -2 + }, + { + "Mn": 4, + "S": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.05 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2139 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.875 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-52.32 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.01497 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.966 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001401 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.008694 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-0.6453 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0003672 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-3.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.059 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CoCl2(aq)", + "charge": 0, + "molecular_weight": "129.83919500000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Co", + "pmg_ion": { + "Co": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CoCl2", + "formula_latex": "CoCl$_{2}$", + "formula_hill": "Cl2 Co", + "formula_pretty": "CoCl2", + "oxi_state_guesses": [ + { + "Co": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3765 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.416 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01886 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000249 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002144 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-3.11e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "11.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.351 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CoI2(aq)", + "charge": 0, + "molecular_weight": "312.742135 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "Co-I", + "pmg_ion": { + "Co": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CoI2", + "formula_latex": "CoI$_{2}$", + "formula_hill": "Co I2", + "formula_pretty": "CoI2", + "oxi_state_guesses": [ + { + "Co": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5162 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.737 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00166 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Zr[+4]", + "charge": 4, + "molecular_weight": "91.224 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zr", + "@version": null + } + ], + "chemsys": "Zr", + "pmg_ion": { + "Zr": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Zr+4", + "formula_latex": "Zr$^{+4}$", + "formula_hill": "Zr", + "formula_pretty": "Zr^+4", + "oxi_state_guesses": [ + { + "Zr": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.86 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.23 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.72 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6949.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U(ClO)2(aq)", + "charge": 0, + "molecular_weight": "340.93371 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-O-U", + "pmg_ion": { + "U": 1, + "O": 2, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U(ClO)2", + "formula_latex": "U(ClO)$_{2}$", + "formula_hill": "Cl2 O2 U", + "formula_pretty": "U(ClO)2", + "oxi_state_guesses": [ + { + "U": 6, + "O": -2, + "Cl": -1 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4116 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.663 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.03029 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.174 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001859 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01198 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0009958 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "41.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.61 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HNO3(aq)", + "charge": 0, + "molecular_weight": "63.01284 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O", + "pmg_ion": { + "H": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HNO3", + "formula_latex": "HNO$_{3}$", + "formula_hill": "H N O3", + "formula_pretty": "HNO3", + "oxi_state_guesses": [ + { + "H": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.111 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3805 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00424 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "11.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-4.67e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "8.04e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.148e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "29.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.58 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MnCl2(aq)", + "charge": 0, + "molecular_weight": "125.84404500000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Mn", + "pmg_ion": { + "Mn": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MnCl2", + "formula_latex": "MnCl$_{2}$", + "formula_hill": "Cl2 Mn", + "formula_pretty": "MnCl2", + "oxi_state_guesses": [ + { + "Mn": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.05 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3268 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.524 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02109 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "8.053e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002428 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-7.2e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "17.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.87 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U(ClO5)2(aq)", + "charge": 0, + "molecular_weight": "468.92891000000003 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-O-U", + "pmg_ion": { + "U": 1, + "O": 10, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U(ClO5)2", + "formula_latex": "U(ClO$_{5}$)$_{2}$", + "formula_hill": "Cl2 O10 U", + "formula_pretty": "U(ClO5)2", + "oxi_state_guesses": [], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6563 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.903 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.008736 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U(ClO5)2(aq)", + "charge": 0, + "molecular_weight": "468.92891000000003 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-O-U", + "pmg_ion": { + "U": 1, + "O": 10, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U(ClO5)2", + "formula_latex": "U(ClO$_{5}$)$_{2}$", + "formula_hill": "Cl2 O10 U", + "formula_pretty": "U(ClO5)2", + "oxi_state_guesses": [], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6563 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.903 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.008736 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SeO4[-2]", + "charge": -2, + "molecular_weight": "142.95759999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Se", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Se", + "pmg_ion": { + "Se": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SeO4-2", + "formula_latex": "SeO$_{4}$$^{-2}$", + "formula_hill": "O4 Se", + "formula_pretty": "SeO4^-2", + "oxi_state_guesses": [ + { + "Se": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.84 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.84 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.9 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.43 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-821.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Np[+4]", + "charge": 4, + "molecular_weight": "237.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Np", + "@version": null + } + ], + "chemsys": "Np", + "pmg_ion": { + "Np": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Np+4", + "formula_latex": "Np$^{+4}$", + "formula_hill": "Np", + "formula_pretty": "Np^+4", + "oxi_state_guesses": [ + { + "Np": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.95 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6629.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "V[+2]", + "charge": 2, + "molecular_weight": "50.9415 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "V", + "@version": null + } + ], + "chemsys": "V", + "pmg_ion": { + "V": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "V+2", + "formula_latex": "V$^{+2}$", + "formula_hill": "V", + "formula_pretty": "V^+2", + "oxi_state_guesses": [ + { + "V": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.93 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.07 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.79 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1913.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H5C6O7[-3]", + "charge": -3, + "molecular_weight": "189.09969999999998 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "C": 6, + "H": 5, + "O": 7, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H5C6O7-3", + "formula_latex": "H$_{5}$C$_{6}$O$_{7}$$^{-3}$", + "formula_hill": "C6 H5 O7", + "formula_pretty": "H5C6O7^-3", + "oxi_state_guesses": [ + { + "C": 1, + "H": 1, + "O": -2 + }, + { + "C": 1.3333333333333333, + "H": 0.6, + "O": -2 + }, + { + "C": 1.6666666666666667, + "H": 0.2, + "O": -2 + }, + { + "C": 2, + "H": -0.2, + "O": -2 + }, + { + "C": 2.3333333333333335, + "H": -0.6, + "O": -2 + }, + { + "C": 2.6666666666666665, + "H": -1, + "O": -2 + } + ], + "n_atoms": 18, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.23e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U[+3]", + "charge": 3, + "molecular_weight": "238.02891 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + } + ], + "chemsys": "U", + "pmg_ion": { + "U": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U+3", + "formula_latex": "U$^{+3}$", + "formula_hill": "U", + "formula_pretty": "U^+3", + "oxi_state_guesses": [ + { + "U": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.165 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.04 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3337.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U[+4]", + "charge": 4, + "molecular_weight": "238.02891 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + } + ], + "chemsys": "U", + "pmg_ion": { + "U": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U+4", + "formula_latex": "U$^{+4}$", + "formula_hill": "U", + "formula_pretty": "U^+4", + "oxi_state_guesses": [ + { + "U": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.97 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6543.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4BrN(aq)", + "charge": 0, + "molecular_weight": "97.94246 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-H-N", + "pmg_ion": { + "N": 1, + "H": 4, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4BrN", + "formula_latex": "H$_{4}$BrN", + "formula_hill": "Br H4 N", + "formula_pretty": "H4BrN", + "oxi_state_guesses": [ + { + "N": -3, + "H": 1, + "Br": -1 + }, + { + "N": -1, + "H": 0.5, + "Br": -1 + }, + { + "N": 1, + "H": 0, + "Br": -1 + }, + { + "N": -3, + "H": -0.5, + "Br": 5 + }, + { + "N": 3, + "H": -0.5, + "Br": -1 + }, + { + "N": 5, + "H": -1, + "Br": -1 + }, + { + "N": -1, + "H": -1, + "Br": 5 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.05921 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2153 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00379 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0009447 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.005184 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001633 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "42.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.393 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Eu[+2]", + "charge": 2, + "molecular_weight": "151.964 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Eu", + "@version": null + } + ], + "chemsys": "Eu", + "pmg_ion": { + "Eu": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Eu+2", + "formula_latex": "Eu$^{+2}$", + "formula_hill": "Eu", + "formula_pretty": "Eu^+2", + "oxi_state_guesses": [ + { + "Eu": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.35 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1473.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Co(H3N)6[-3]", + "charge": -3, + "molecular_weight": "161.116315 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "Co-H-N", + "pmg_ion": { + "Co": 1, + "N": 6, + "H": 18, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Co(H3N)6-3", + "formula_latex": "Co(H$_{3}$N)$_{6}$$^{-3}$", + "formula_hill": "Co H18 N6", + "formula_pretty": "Co(H3N)6^-3", + "oxi_state_guesses": [ + { + "Co": 1, + "N": -3, + "H": 0.7777777777777778 + }, + { + "Co": 3, + "N": -3, + "H": 0.6666666666666666 + }, + { + "Co": 2, + "N": -2.8333333333333335, + "H": 0.6666666666666666 + }, + { + "Co": 1, + "N": -2.6666666666666665, + "H": 0.6666666666666666 + }, + { + "Co": 3, + "N": -2.6666666666666665, + "H": 0.5555555555555556 + }, + { + "Co": 4, + "N": -2.8333333333333335, + "H": 0.5555555555555556 + }, + { + "Co": 1, + "N": -2.3333333333333335, + "H": 0.5555555555555556 + }, + { + "Co": 1, + "N": -2, + "H": 0.4444444444444444 + }, + { + "Co": 3, + "N": -2.3333333333333335, + "H": 0.4444444444444444 + }, + { + "Co": 3, + "N": -2, + "H": 0.3333333333333333 + }, + { + "Co": 1, + "N": -1.6666666666666667, + "H": 0.3333333333333333 + }, + { + "Co": 2, + "N": -2.5, + "H": 0.5555555555555556 + }, + { + "Co": 3, + "N": -1.6666666666666667, + "H": 0.2222222222222222 + }, + { + "Co": 2, + "N": -2.1666666666666665, + "H": 0.4444444444444444 + }, + { + "Co": 4, + "N": -2.5, + "H": 0.4444444444444444 + }, + { + "Co": 2, + "N": -1.8333333333333333, + "H": 0.3333333333333333 + }, + { + "Co": 4, + "N": -2.1666666666666665, + "H": 0.3333333333333333 + }, + { + "Co": 2, + "N": -1.5, + "H": 0.2222222222222222 + }, + { + "Co": 1, + "N": -1.3333333333333333, + "H": 0.2222222222222222 + }, + { + "Co": 4, + "N": -1.8333333333333333, + "H": 0.2222222222222222 + }, + { + "Co": 3, + "N": -1.3333333333333333, + "H": 0.1111111111111111 + }, + { + "Co": 1, + "N": -1, + "H": 0.1111111111111111 + }, + { + "Co": 4, + "N": -1.5, + "H": 0.1111111111111111 + }, + { + "Co": 3, + "N": -1, + "H": 0 + }, + { + "Co": 1, + "N": -0.6666666666666666, + "H": 0 + }, + { + "Co": 3, + "N": -0.6666666666666666, + "H": -0.1111111111111111 + }, + { + "Co": 1, + "N": -0.3333333333333333, + "H": -0.1111111111111111 + }, + { + "Co": 2, + "N": -1.1666666666666667, + "H": 0.1111111111111111 + }, + { + "Co": 3, + "N": -0.3333333333333333, + "H": -0.2222222222222222 + }, + { + "Co": 2, + "N": -0.8333333333333334, + "H": 0 + }, + { + "Co": 4, + "N": -1.1666666666666667, + "H": 0 + }, + { + "Co": 2, + "N": -0.5, + "H": -0.1111111111111111 + }, + { + "Co": 4, + "N": -0.8333333333333334, + "H": -0.1111111111111111 + }, + { + "Co": 2, + "N": -0.16666666666666666, + "H": -0.2222222222222222 + }, + { + "Co": 1, + "N": 0, + "H": -0.2222222222222222 + }, + { + "Co": 4, + "N": -0.5, + "H": -0.2222222222222222 + }, + { + "Co": 3, + "N": 0, + "H": -0.3333333333333333 + }, + { + "Co": 1, + "N": 0.3333333333333333, + "H": -0.3333333333333333 + }, + { + "Co": 4, + "N": -0.16666666666666666, + "H": -0.3333333333333333 + }, + { + "Co": 3, + "N": 0.3333333333333333, + "H": -0.4444444444444444 + }, + { + "Co": 1, + "N": 0.6666666666666666, + "H": -0.4444444444444444 + }, + { + "Co": 3, + "N": 0.6666666666666666, + "H": -0.5555555555555556 + }, + { + "Co": 1, + "N": 1, + "H": -0.5555555555555556 + }, + { + "Co": 2, + "N": 0.16666666666666666, + "H": -0.3333333333333333 + }, + { + "Co": 3, + "N": 1, + "H": -0.6666666666666666 + }, + { + "Co": 2, + "N": 0.5, + "H": -0.4444444444444444 + }, + { + "Co": 4, + "N": 0.16666666666666666, + "H": -0.4444444444444444 + }, + { + "Co": 2, + "N": 0.8333333333333334, + "H": -0.5555555555555556 + }, + { + "Co": 4, + "N": 0.5, + "H": -0.5555555555555556 + }, + { + "Co": 2, + "N": 1.1666666666666667, + "H": -0.6666666666666666 + }, + { + "Co": 1, + "N": 1.3333333333333333, + "H": -0.6666666666666666 + }, + { + "Co": 4, + "N": 0.8333333333333334, + "H": -0.6666666666666666 + }, + { + "Co": 3, + "N": 1.3333333333333333, + "H": -0.7777777777777778 + }, + { + "Co": 1, + "N": 1.6666666666666667, + "H": -0.7777777777777778 + }, + { + "Co": 4, + "N": 1.1666666666666667, + "H": -0.7777777777777778 + }, + { + "Co": 3, + "N": 1.6666666666666667, + "H": -0.8888888888888888 + }, + { + "Co": 1, + "N": 2, + "H": -0.8888888888888888 + }, + { + "Co": 3, + "N": 2, + "H": -1 + }, + { + "Co": 1, + "N": 2.3333333333333335, + "H": -1 + }, + { + "Co": 2, + "N": 1.5, + "H": -0.7777777777777778 + }, + { + "Co": 2, + "N": 1.8333333333333333, + "H": -0.8888888888888888 + }, + { + "Co": 4, + "N": 1.5, + "H": -0.8888888888888888 + }, + { + "Co": 2, + "N": 2.1666666666666665, + "H": -1 + }, + { + "Co": 4, + "N": 1.8333333333333333, + "H": -1 + } + ], + "n_atoms": 25, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.96 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Os[+3]", + "charge": 3, + "molecular_weight": "190.23 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Os", + "@version": null + } + ], + "chemsys": "Os", + "pmg_ion": { + "Os": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Os+3", + "formula_latex": "Os$^{+3}$", + "formula_hill": "Os", + "formula_pretty": "Os^+3", + "oxi_state_guesses": [ + { + "Os": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4000.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ClO4[-1]", + "charge": -1, + "molecular_weight": "99.45060000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O", + "pmg_ion": { + "Cl": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ClO4-1", + "formula_latex": "ClO$_{4}$$^{-1}$", + "formula_hill": "Cl O4", + "formula_pretty": "ClO4^-1", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.67 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.38 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.4 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-185.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.792e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.058 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "S2O3[-2]", + "charge": -2, + "molecular_weight": "112.12819999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 2, + "O": 3, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "S2O3-2", + "formula_latex": "S$_{2}$O$_{3}$$^{-2}$", + "formula_hill": "O3 S2", + "formula_pretty": "S2O3^-2", + "oxi_state_guesses": [ + { + "S": 2, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.132e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ga[+3]", + "charge": 3, + "molecular_weight": "69.723 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ga", + "@version": null + } + ], + "chemsys": "Ga", + "pmg_ion": { + "Ga": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ga+3", + "formula_latex": "Ga$^{+3}$", + "formula_hill": "Ga", + "formula_pretty": "Ga^+3", + "oxi_state_guesses": [ + { + "Ga": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.76 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.87 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.62 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4654.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sr[+2]", + "charge": 2, + "molecular_weight": "87.62 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + } + ], + "chemsys": "Sr", + "pmg_ion": { + "Sr": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sr+2", + "formula_latex": "Sr$^{+2}$", + "formula_hill": "Sr", + "formula_pretty": "Sr^+2", + "oxi_state_guesses": [ + { + "Sr": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.32 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.12 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.13 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1468.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.91e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.261 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "CsNO3(aq)", + "charge": 0, + "molecular_weight": "194.9103519 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cs-N-O", + "pmg_ion": { + "Cs": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsNO3", + "formula_latex": "CsNO$_{3}$", + "formula_hill": "Cs N O3", + "formula_pretty": "CsNO3", + "oxi_state_guesses": [ + { + "Cs": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.1024 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01885 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0133 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.003658 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01879 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.002551 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.282 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CrCl3(aq)", + "charge": 0, + "molecular_weight": "158.3551 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Cr", + "pmg_ion": { + "Cr": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CrCl3", + "formula_latex": "CrCl$_{3}$", + "formula_hill": "Cl3 Cr", + "formula_pretty": "CrCl3", + "oxi_state_guesses": [ + { + "Cr": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.7592 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.752 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.05713 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.2 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Re[+3]", + "charge": 3, + "molecular_weight": "186.207 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Re", + "@version": null + } + ], + "chemsys": "Re", + "pmg_ion": { + "Re": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Re+3", + "formula_latex": "Re$^{+3}$", + "formula_hill": "Re", + "formula_pretty": "Re^+3", + "oxi_state_guesses": [ + { + "Re": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4298.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CaBr2(aq)", + "charge": 0, + "molecular_weight": "199.886 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Ca", + "pmg_ion": { + "Ca": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CaBr2", + "formula_latex": "CaBr$_{2}$", + "formula_hill": "Br2 Ca", + "formula_pretty": "CaBr2", + "oxi_state_guesses": [ + { + "Ca": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3409 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.928 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.01034 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0004783 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002234 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001828 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "31.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.595 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Zn[+2]", + "charge": 2, + "molecular_weight": "65.409 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + } + ], + "chemsys": "Zn", + "pmg_ion": { + "Zn": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Zn+2", + "formula_latex": "Zn$^{+2}$", + "formula_hill": "Zn", + "formula_pretty": "Zn^+2", + "oxi_state_guesses": [ + { + "Zn": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.88 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.3 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-29.2 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.75 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2043.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.03e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.369 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Ni[+2]", + "charge": 2, + "molecular_weight": "58.6934 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ni", + "@version": null + } + ], + "chemsys": "Ni", + "pmg_ion": { + "Ni": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ni+2", + "formula_latex": "Ni$^{+2}$", + "formula_hill": "Ni", + "formula_pretty": "Ni^+2", + "oxi_state_guesses": [ + { + "Ni": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.83", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.04 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.69 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2068.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.61e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.379 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Pm[+3]", + "charge": 3, + "molecular_weight": "145.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pm", + "@version": null + } + ], + "chemsys": "Pm", + "pmg_ion": { + "Pm": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pm+3", + "formula_latex": "Pm$^{+3}$", + "formula_hill": "Pm", + "formula_pretty": "Pm^+3", + "oxi_state_guesses": [ + { + "Pm": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.38 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.97 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3430.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KHCO3(aq)", + "charge": 0, + "molecular_weight": "100.11514 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-K-O", + "pmg_ion": { + "K": 1, + "H": 1, + "C": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KHCO3", + "formula_latex": "KHCO$_{3}$", + "formula_hill": "C H K O3", + "formula_pretty": "KHCO3", + "oxi_state_guesses": [ + { + "K": 1, + "H": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.01558 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.07556 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00469 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.004118 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.009972 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.003723 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "32.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.9927 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na2SO4(aq)", + "charge": 0, + "molecular_weight": "142.04213856 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Na-O-S", + "pmg_ion": { + "Na": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na2SO4", + "formula_latex": "Na$_{2}$SO$_{4}$", + "formula_hill": "Na2 O4 S", + "formula_pretty": "Na2SO4", + "oxi_state_guesses": [ + { + "Na": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.01959 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.049 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005416 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0004129 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001954 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-3.7e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "11.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.694 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaNO2(aq)", + "charge": 0, + "molecular_weight": "68.99526928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-Na-O", + "pmg_ion": { + "Na": 1, + "N": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaNO2", + "formula_latex": "NaNO$_{2}$", + "formula_hill": "N Na O2", + "formula_pretty": "NaNO2", + "oxi_state_guesses": [ + { + "Na": 1, + "N": 3, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.05978 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.144 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00422 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BeSO4(aq)", + "charge": 0, + "molecular_weight": "105.074782 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Be", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Be-O-S", + "pmg_ion": { + "Be": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BeSO4", + "formula_latex": "BeSO$_{4}$", + "formula_hill": "Be O4 S", + "formula_pretty": "BeSO4", + "oxi_state_guesses": [ + { + "Be": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.53 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3162 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.867 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-58.93 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.006172 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SO3[-2]", + "charge": -2, + "molecular_weight": "80.0632 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 1, + "O": 3, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SO3-2", + "formula_latex": "SO$_{3}$$^{-2}$", + "formula_hill": "O3 S", + "formula_pretty": "SO3^-2", + "oxi_state_guesses": [ + { + "S": 4, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1214.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.59e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.282 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "SO4[-2]", + "charge": -2, + "molecular_weight": "96.0626 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SO4-2", + "formula_latex": "SO$_{4}$$^{-2}$", + "formula_hill": "O4 S", + "formula_pretty": "SO4^-2", + "oxi_state_guesses": [ + { + "S": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.79 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "21.6 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "2.3 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-887.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.065e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.206 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "-0.66 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Pt[+2]", + "charge": 2, + "molecular_weight": "195.084 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pt", + "@version": null + } + ], + "chemsys": "Pt", + "pmg_ion": { + "Pt": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pt+2", + "formula_latex": "Pt$^{+2}$", + "formula_hill": "Pt", + "formula_pretty": "Pt^+2", + "oxi_state_guesses": [ + { + "Pt": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.94 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.8 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2048.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KCrO4(aq)", + "charge": 0, + "molecular_weight": "155.092 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cr-K-O", + "pmg_ion": { + "K": 1, + "Cr": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KCrO4", + "formula_latex": "KCrO$_{4}$", + "formula_hill": "Cr K O4", + "formula_pretty": "KCrO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.0758 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.177 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00079 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.002546 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003975 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.002894 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "37.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.5344 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaI(aq)", + "charge": 0, + "molecular_weight": "149.89423928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Na", + "pmg_ion": { + "Na": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaI", + "formula_latex": "NaI", + "formula_hill": "I Na", + "formula_pretty": "NaI", + "oxi_state_guesses": [ + { + "Na": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1261 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.317 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00026 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "9.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "5.3e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-1.965e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-3.742e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.491 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MgI2(aq)", + "charge": 0, + "molecular_weight": "278.11394 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Mg", + "pmg_ion": { + "Mg": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MgI2", + "formula_latex": "MgI$_{2}$", + "formula_hill": "I2 Mg", + "formula_pretty": "MgI2", + "oxi_state_guesses": [ + { + "Mg": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4944 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.834 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00733 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.01 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0003579 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0005617 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "7.818e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "51.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.965 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KBrO3(aq)", + "charge": 0, + "molecular_weight": "167.0005 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Br-K-O", + "pmg_ion": { + "K": 1, + "Br": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KBrO3", + "formula_latex": "KBrO$_{3}$", + "formula_hill": "Br K O3", + "formula_pretty": "KBrO3", + "oxi_state_guesses": [ + { + "K": 1, + "Br": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.1132 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2284 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01456 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Rb[+1]", + "charge": 1, + "molecular_weight": "85.4678 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + } + ], + "chemsys": "Rb", + "pmg_ion": { + "Rb": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Rb+1", + "formula_latex": "Rb$^{+1}$", + "formula_hill": "Rb", + "formula_pretty": "Rb^+1", + "oxi_state_guesses": [ + { + "Rb": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.66 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.29 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.49 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-333.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "2.072e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.033 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "2.08 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Ni[+3]", + "charge": 3, + "molecular_weight": "58.6934 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ni", + "@version": null + } + ], + "chemsys": "Ni", + "pmg_ion": { + "Ni": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ni+3", + "formula_latex": "Ni$^{+3}$", + "formula_hill": "Ni", + "formula_pretty": "Ni^+3", + "oxi_state_guesses": [ + { + "Ni": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.74 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4813.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sr(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "286.5212 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O-Sr", + "pmg_ion": { + "Sr": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sr(ClO4)2", + "formula_latex": "Sr(ClO$_{4}$)$_{2}$", + "formula_hill": "Cl2 O8 Sr", + "formula_pretty": "Sr(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4401 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.456 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01511 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001766 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0009002 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-5.32e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "70.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.694 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na3PO4(aq)", + "charge": 0, + "molecular_weight": "163.94066984 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Na-O-P", + "pmg_ion": { + "Na": 3, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na3PO4", + "formula_latex": "Na$_{3}$PO$_{4}$", + "formula_hill": "Na3 O4 P", + "formula_pretty": "Na3PO4", + "oxi_state_guesses": [ + { + "Na": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.139 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.419 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.04454 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.002545 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01227 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00337 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-25.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.6657 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaBr(aq)", + "charge": 0, + "molecular_weight": "102.89376928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Na", + "pmg_ion": { + "Na": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaBr", + "formula_latex": "NaBr", + "formula_hill": "Br Na", + "formula_pretty": "NaBr", + "oxi_state_guesses": [ + { + "Na": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1083 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.239 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00104 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "9.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "4.333e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002528 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.4e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "23.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.376 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ca[+2]", + "charge": 2, + "molecular_weight": "40.078 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + } + ], + "chemsys": "Ca", + "pmg_ion": { + "Ca": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ca+2", + "formula_latex": "Ca$^{+2}$", + "formula_hill": "Ca", + "formula_pretty": "Ca^+2", + "oxi_state_guesses": [ + { + "Ca": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.12 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-25.4 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1593.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.92e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.284 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "-0.53 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "PO3[-1]", + "charge": -3, + "molecular_weight": "236.915886 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-P", + "pmg_ion": { + "P": 3, + "O": 9, + "charge": -3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PO3-3", + "formula_latex": "PO$_{3}$$^{-3}$", + "formula_hill": "O9 P3", + "formula_pretty": "PO3^-3", + "oxi_state_guesses": [ + { + "P": 5, + "O": -2 + } + ], + "n_atoms": 12, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.42e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CuSO4(aq)", + "charge": 0, + "molecular_weight": "159.6086 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cu-O-S", + "pmg_ion": { + "Cu": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CuSO4", + "formula_latex": "CuSO$_{4}$", + "formula_hill": "Cu O4 S", + "formula_pretty": "CuSO4", + "oxi_state_guesses": [ + { + "Cu": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2281 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.505 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-50.28 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005787 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.42 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001499 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.008124 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.2203 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0002589 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-6.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.418 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CuSO4(aq)", + "charge": 0, + "molecular_weight": "159.6086 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cu-O-S", + "pmg_ion": { + "Cu": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CuSO4", + "formula_latex": "CuSO$_{4}$", + "formula_hill": "Cu O4 S", + "formula_pretty": "CuSO4", + "oxi_state_guesses": [ + { + "Cu": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "nan cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2281 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.505 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-50.28 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005787 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.42 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001499 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.008124 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.2203 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0002589 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-6.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.418 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KClO4(aq)", + "charge": 0, + "molecular_weight": "138.5489 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-K-O", + "pmg_ion": { + "K": 1, + "Cl": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KClO4", + "formula_latex": "KClO$_{4}$", + "formula_hill": "Cl K O4", + "formula_pretty": "KClO4", + "oxi_state_guesses": [], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.007989 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.01589 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.006796 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "45.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.5209 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CH3COO[-1]", + "charge": -1, + "molecular_weight": "59.04402 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "C": 2, + "H": 3, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CH3COO-1", + "formula_latex": "CH$_{3}$COO$^{-1}$", + "formula_hill": "C2 H3 O2", + "formula_pretty": "CH3COO^-1", + "oxi_state_guesses": [ + { + "C": 0, + "H": 1, + "O": -2 + }, + { + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-330.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KBr(aq)", + "charge": 0, + "molecular_weight": "119.00229999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-K", + "pmg_ion": { + "K": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KBr", + "formula_latex": "KBr", + "formula_hill": "Br K", + "formula_pretty": "KBr", + "oxi_state_guesses": [ + { + "K": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.05517 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2361 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00148 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H5N2[+1]", + "charge": 1, + "molecular_weight": "33.0531 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-N", + "pmg_ion": { + "N": 2, + "H": 5, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H5N2+1", + "formula_latex": "H$_{5}$N$_{2}$$^{+1}$", + "formula_hill": "H5 N2", + "formula_pretty": "H5N2^+1", + "oxi_state_guesses": [ + { + "N": -2, + "H": 1 + }, + { + "N": -1, + "H": 0.6 + }, + { + "N": 0, + "H": 0.2 + }, + { + "N": 1, + "H": -0.2 + }, + { + "N": 2, + "H": -0.6 + }, + { + "N": 3, + "H": -1 + } + ], + "n_atoms": 7, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.571e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ru[+3]", + "charge": 3, + "molecular_weight": "101.07 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ru", + "@version": null + } + ], + "chemsys": "Ru", + "pmg_ion": { + "Ru": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ru+3", + "formula_latex": "Ru$^{+3}$", + "formula_hill": "Ru", + "formula_pretty": "Ru^+3", + "oxi_state_guesses": [ + { + "Ru": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4295.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Th[+4]", + "charge": 4, + "molecular_weight": "232.03806 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Th", + "@version": null + } + ], + "chemsys": "Th", + "pmg_ion": { + "Th": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Th+4", + "formula_latex": "Th$^{+4}$", + "formula_hill": "Th", + "formula_pretty": "Th^+4", + "oxi_state_guesses": [ + { + "Th": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.08 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.45 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6028.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.852 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "P2O7[-4]", + "charge": -4, + "molecular_weight": "173.94332400000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-P", + "pmg_ion": { + "P": 2, + "O": 7, + "charge": -4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "P2O7-4", + "formula_latex": "P$_{2}$O$_{7}$$^{-4}$", + "formula_hill": "O7 P2", + "formula_pretty": "P2O7^-4", + "oxi_state_guesses": [ + { + "P": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.39e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sm[+2]", + "charge": 2, + "molecular_weight": "150.36 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sm", + "@version": null + } + ], + "chemsys": "Sm", + "pmg_ion": { + "Sm": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sm+2", + "formula_latex": "Sm$^{+2}$", + "formula_hill": "Sm", + "formula_pretty": "Sm^+2", + "oxi_state_guesses": [ + { + "Sm": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.36 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.36 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1463.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K3PO4(aq)", + "charge": 0, + "molecular_weight": "212.266262 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "K-O-P", + "pmg_ion": { + "K": 3, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K3PO4", + "formula_latex": "K$_{3}$PO$_{4}$", + "formula_hill": "K3 O4 P", + "formula_pretty": "K3PO4", + "oxi_state_guesses": [ + { + "K": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3422 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.452 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.09154 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.7 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.004567 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0232 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.004585 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-3.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.6786 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tl(NO2)3(aq)", + "charge": 0, + "molecular_weight": "342.39979999999997 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Tl", + "pmg_ion": { + "Tl": 1, + "N": 3, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tl(NO2)3", + "formula_latex": "Tl(NO$_{2}$)$_{3}$", + "formula_hill": "N3 O6 Tl", + "formula_pretty": "Tl(NO2)3", + "oxi_state_guesses": [ + { + "Tl": 1, + "N": 3.6666666666666665, + "O": -2 + }, + { + "Tl": 3, + "N": 3, + "O": -2 + } + ], + "n_atoms": 10, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.6455 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.1248 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.3749 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Bi[+3]", + "charge": 3, + "molecular_weight": "208.9804 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Bi", + "@version": null + } + ], + "chemsys": "Bi", + "pmg_ion": { + "Bi": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Bi+3", + "formula_latex": "Bi$^{+3}$", + "formula_hill": "Bi", + "formula_pretty": "Bi^+3", + "oxi_state_guesses": [ + { + "Bi": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.07 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.02 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3612.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BaI2(aq)", + "charge": 0, + "molecular_weight": "391.13594 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "Ba-I", + "pmg_ion": { + "Ba": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BaI2", + "formula_latex": "BaI$_{2}$", + "formula_hill": "Ba I2", + "formula_pretty": "BaI2", + "oxi_state_guesses": [ + { + "Ba": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4008 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.881 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00843 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaF(aq)", + "charge": 0, + "molecular_weight": "41.98817248 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-Na", + "pmg_ion": { + "Na": 1, + "F": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaF", + "formula_latex": "NaF", + "formula_hill": "F Na", + "formula_pretty": "NaF", + "oxi_state_guesses": [ + { + "Na": 1, + "F": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.02109 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2183 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.001 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.002113 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003857 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.001535 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-2.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.9923 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsI(aq)", + "charge": 0, + "molecular_weight": "259.8099219 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "Cs-I", + "pmg_ion": { + "Cs": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsI", + "formula_latex": "CsI", + "formula_hill": "Cs I", + "formula_pretty": "CsI", + "oxi_state_guesses": [ + { + "Cs": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.02164 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.04627 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00287 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001948 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0002476 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-7.298e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "57.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.18 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SO3[-1]", + "charge": -2, + "molecular_weight": "160.1264 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 2, + "O": 6, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SO3-2", + "formula_latex": "SO$_{3}$$^{-2}$", + "formula_hill": "O6 S2", + "formula_pretty": "SO3^-2", + "oxi_state_guesses": [ + { + "S": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.238e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KNO2(aq)", + "charge": 0, + "molecular_weight": "85.1038 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "K-N-O", + "pmg_ion": { + "K": 1, + "N": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KNO2", + "formula_latex": "KNO$_{2}$", + "formula_hill": "K N O2", + "formula_pretty": "KNO2", + "oxi_state_guesses": [ + { + "K": 1, + "N": 3, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.01526 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.007462 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00078 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.005617 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.03184 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.001442 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.627 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ba(NO3)2(aq)", + "charge": 0, + "molecular_weight": "261.3368 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ba-N-O", + "pmg_ion": { + "Ba": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ba(NO3)2", + "formula_latex": "Ba(NO$_{3}$)$_{2}$", + "formula_hill": "Ba N2 O6", + "formula_pretty": "Ba(NO3)2", + "oxi_state_guesses": [ + { + "Ba": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.06464 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.8598 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.04046 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001117 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.004513 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005325 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "45.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.35 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaCSN(aq)", + "charge": 0, + "molecular_weight": "81.07216928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-N-Na-S", + "pmg_ion": { + "Na": 1, + "S": 1, + "C": 1, + "N": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaCSN", + "formula_latex": "NaCSN", + "formula_hill": "C N Na S", + "formula_pretty": "NaCSN", + "oxi_state_guesses": [ + { + "Na": 1, + "S": -2, + "C": 4, + "N": -3 + }, + { + "Na": 1, + "S": -2, + "C": 2, + "N": -1 + }, + { + "Na": 1, + "S": -2, + "C": -4, + "N": 5 + }, + { + "Na": 1, + "S": -2, + "C": -2, + "N": 3 + }, + { + "Na": 1, + "S": -2, + "C": 3, + "N": -2 + }, + { + "Na": 1, + "S": 6, + "C": -4, + "N": -3 + }, + { + "Na": 1, + "S": -1, + "C": 3, + "N": -3 + }, + { + "Na": 1, + "S": 4, + "C": -2, + "N": -3 + }, + { + "Na": 1, + "S": -1, + "C": 2, + "N": -2 + }, + { + "Na": 1, + "S": 4, + "C": -4, + "N": -1 + }, + { + "Na": 1, + "S": -1, + "C": -3, + "N": 3 + }, + { + "Na": 1, + "S": 2, + "C": -4, + "N": 1 + }, + { + "Na": 1, + "S": 4, + "C": -3, + "N": -2 + }, + { + "Na": 1, + "S": 2, + "C": -2, + "N": -1 + } + ], + "n_atoms": 4, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1048 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3242 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0018 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "12.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "2.294e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.00132 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "1.076e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "34.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "11.39 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "In[+2]", + "charge": 2, + "molecular_weight": "114.818 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "In", + "@version": null + } + ], + "chemsys": "In", + "pmg_ion": { + "In": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "In+2", + "formula_latex": "In$^{+2}$", + "formula_hill": "In", + "formula_pretty": "In^+2", + "oxi_state_guesses": [ + { + "In": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.93 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1787.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CdSO4(aq)", + "charge": 0, + "molecular_weight": "208.4736 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cd-O-S", + "pmg_ion": { + "Cd": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CdSO4", + "formula_latex": "CdSO$_{4}$", + "formula_hill": "Cd O4 S", + "formula_pretty": "CdSO4", + "oxi_state_guesses": [ + { + "Cd": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2072 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.564 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-45.05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.01071 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-4.448e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002519 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.3064 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001607 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-6.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.024 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LaCl3(aq)", + "charge": 0, + "molecular_weight": "245.26447000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "La", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-La", + "pmg_ion": { + "La": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LaCl3", + "formula_latex": "LaCl$_{3}$", + "formula_hill": "Cl3 La", + "formula_pretty": "LaCl3", + "oxi_state_guesses": [ + { + "La": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.593 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.277 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02434 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.894 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002055 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001878 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.58e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "14.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.896 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MgBr2(aq)", + "charge": 0, + "molecular_weight": "184.113 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Mg", + "pmg_ion": { + "Mg": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MgBr2", + "formula_latex": "MgBr$_{2}$", + "formula_hill": "Br2 Mg", + "formula_pretty": "MgBr2", + "oxi_state_guesses": [ + { + "Mg": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4368 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.73 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.002432 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.61 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0003715 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001361 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-5.296e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "28.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.431 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K3Fe(CN)6(aq)", + "charge": 0, + "molecular_weight": "329.2443 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-Fe-K-N", + "pmg_ion": { + "K": 3, + "Fe": 1, + "C": 6, + "N": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K3Fe(CN)6", + "formula_latex": "K$_{3}$Fe(CN)$_{6}$", + "formula_hill": "C6 Fe K3 N6", + "formula_pretty": "K3Fe(CN)6", + "oxi_state_guesses": [ + { + "K": 1, + "Fe": 3, + "C": 2, + "N": -3 + }, + { + "K": 1, + "Fe": 2, + "C": 2.1666666666666665, + "N": -3 + }, + { + "K": 1, + "Fe": 3, + "C": 1.3333333333333333, + "N": -2.3333333333333335 + }, + { + "K": 1, + "Fe": 3, + "C": 1.6666666666666667, + "N": -2.6666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": 1.8333333333333333, + "N": -2.8333333333333335 + }, + { + "K": 1, + "Fe": 3, + "C": 1, + "N": -2 + }, + { + "K": 1, + "Fe": 2, + "C": 2, + "N": -2.8333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": 1.5, + "N": -2.3333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": 1.8333333333333333, + "N": -2.6666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": 0.6666666666666666, + "N": -1.6666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": 1.1666666666666667, + "N": -2 + }, + { + "K": 1, + "Fe": 2, + "C": 0.8333333333333334, + "N": -1.6666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": 1.5, + "N": -2.5 + }, + { + "K": 1, + "Fe": 2, + "C": 1.3333333333333333, + "N": -2.1666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": 1.6666666666666667, + "N": -2.5 + }, + { + "K": 1, + "Fe": 3, + "C": 0, + "N": -1 + }, + { + "K": 1, + "Fe": 3, + "C": 0.3333333333333333, + "N": -1.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": 1, + "N": -1.8333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": 1.1666666666666667, + "N": -2.1666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": 0.5, + "N": -1.5 + }, + { + "K": 1, + "Fe": 2, + "C": 0.16666666666666666, + "N": -1 + }, + { + "K": 1, + "Fe": 3, + "C": -0.3333333333333333, + "N": -0.6666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": 0.6666666666666666, + "N": -1.5 + }, + { + "K": 1, + "Fe": 3, + "C": 0.8333333333333334, + "N": -1.8333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": 0.5, + "N": -1.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -0.6666666666666666, + "N": -0.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -0.16666666666666666, + "N": -0.6666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -0.5, + "N": -0.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": 0, + "N": -0.8333333333333334 + }, + { + "K": 1, + "Fe": 3, + "C": 0.16666666666666666, + "N": -1.1666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": 0.3333333333333333, + "N": -1.1666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -1.3333333333333333, + "N": 0.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -1, + "N": 0 + }, + { + "K": 1, + "Fe": 2, + "C": -0.3333333333333333, + "N": -0.5 + }, + { + "K": 1, + "Fe": 3, + "C": -0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "K": 1, + "Fe": 3, + "C": -0.8333333333333334, + "N": -0.16666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1.1666666666666667, + "N": 0.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -1.6666666666666667, + "N": 0.6666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -0.6666666666666666, + "N": -0.16666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -0.5, + "N": -0.5 + }, + { + "K": 1, + "Fe": 2, + "C": -0.8333333333333334, + "N": 0 + }, + { + "K": 1, + "Fe": 3, + "C": -2, + "N": 1 + }, + { + "K": 1, + "Fe": 2, + "C": -1.5, + "N": 0.6666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1.8333333333333333, + "N": 1 + }, + { + "K": 1, + "Fe": 2, + "C": -1.3333333333333333, + "N": 0.5 + }, + { + "K": 1, + "Fe": 3, + "C": -1.1666666666666667, + "N": 0.16666666666666666 + }, + { + "K": 1, + "Fe": 2, + "C": -1, + "N": 0.16666666666666666 + }, + { + "K": 1, + "Fe": 3, + "C": -2.6666666666666665, + "N": 1.6666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -2.3333333333333335, + "N": 1.3333333333333333 + }, + { + "K": 1, + "Fe": 2, + "C": -1.6666666666666667, + "N": 0.8333333333333334 + }, + { + "K": 1, + "Fe": 3, + "C": -1.5, + "N": 0.5 + }, + { + "K": 1, + "Fe": 3, + "C": -2.1666666666666665, + "N": 1.1666666666666667 + }, + { + "K": 1, + "Fe": 2, + "C": -2.5, + "N": 1.6666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -3, + "N": 2 + }, + { + "K": 1, + "Fe": 2, + "C": -2, + "N": 1.1666666666666667 + }, + { + "K": 1, + "Fe": 3, + "C": -1.8333333333333333, + "N": 0.8333333333333334 + }, + { + "K": 1, + "Fe": 2, + "C": -2.1666666666666665, + "N": 1.3333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -3.3333333333333335, + "N": 2.3333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": -2.8333333333333335, + "N": 2 + }, + { + "K": 1, + "Fe": 2, + "C": -3.1666666666666665, + "N": 2.3333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": -2.6666666666666665, + "N": 1.8333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -2.5, + "N": 1.5 + }, + { + "K": 1, + "Fe": 2, + "C": -2.3333333333333335, + "N": 1.5 + }, + { + "K": 1, + "Fe": 3, + "C": -4, + "N": 3 + }, + { + "K": 1, + "Fe": 3, + "C": -3.6666666666666665, + "N": 2.6666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": -3, + "N": 2.1666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": -2.8333333333333335, + "N": 1.8333333333333333 + }, + { + "K": 1, + "Fe": 3, + "C": -3.5, + "N": 2.5 + }, + { + "K": 1, + "Fe": 2, + "C": -3.8333333333333335, + "N": 3 + }, + { + "K": 1, + "Fe": 2, + "C": -3.3333333333333335, + "N": 2.5 + }, + { + "K": 1, + "Fe": 3, + "C": -3.1666666666666665, + "N": 2.1666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": -3.5, + "N": 2.6666666666666665 + }, + { + "K": 1, + "Fe": 2, + "C": -4, + "N": 3.1666666666666665 + }, + { + "K": 1, + "Fe": 3, + "C": -3.8333333333333335, + "N": 2.8333333333333335 + }, + { + "K": 1, + "Fe": 2, + "C": -3.6666666666666665, + "N": 2.8333333333333335 + } + ], + "n_atoms": 16, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3531 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "3.903 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.05288 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na2PHO4(aq)", + "charge": 0, + "molecular_weight": "141.95884056 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-Na-O-P", + "pmg_ion": { + "Na": 2, + "H": 1, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na2PHO4", + "formula_latex": "Na$_{2}$PHO$_{4}$", + "formula_hill": "H Na2 O4 P", + "formula_pretty": "Na2PHO4", + "oxi_state_guesses": [ + { + "Na": 1, + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.02266 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.249 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.00752 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.007018 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.01855 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.006621 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "5.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.5844 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Np[+3]", + "charge": 3, + "molecular_weight": "237.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Np", + "@version": null + } + ], + "chemsys": "Np", + "pmg_ion": { + "Np": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Np+3", + "formula_latex": "Np$^{+3}$", + "formula_hill": "Np", + "formula_pretty": "Np^+3", + "oxi_state_guesses": [ + { + "Np": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.15 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-3203.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tb[+3]", + "charge": 3, + "molecular_weight": "158.92535 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tb", + "@version": null + } + ], + "chemsys": "Tb", + "pmg_ion": { + "Tb": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tb+3", + "formula_latex": "Tb$^{+3}$", + "formula_hill": "Tb", + "formula_pretty": "Tb^+3", + "oxi_state_guesses": [ + { + "Tb": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.063 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.33 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.09 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3549.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.647 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "ZnCl2(aq)", + "charge": 0, + "molecular_weight": "136.315 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Zn", + "pmg_ion": { + "Zn": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ZnCl2", + "formula_latex": "ZnCl$_{2}$", + "formula_hill": "Cl2 Zn", + "formula_pretty": "ZnCl2", + "oxi_state_guesses": [ + { + "Zn": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1872 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.766 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.03625 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.101 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001075 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01003 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0001495 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "2.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.03 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "YCl3(aq)", + "charge": 0, + "molecular_weight": "195.26485000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Y", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Y", + "pmg_ion": { + "Y": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "YCl3", + "formula_latex": "YCl$_{3}$", + "formula_hill": "Cl3 Y", + "formula_pretty": "YCl3", + "oxi_state_guesses": [ + { + "Y": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.32 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6248 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.66 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01563 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.084 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001755 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.00221 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "1.12 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-8.892e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "12.6 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.948 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Au[+1]", + "charge": 1, + "molecular_weight": "196.966569 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + } + ], + "chemsys": "Au", + "pmg_ion": { + "Au": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au+1", + "formula_latex": "Au$^{+1}$", + "formula_hill": "Au", + "formula_pretty": "Au^+1", + "oxi_state_guesses": [ + { + "Au": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.51 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.37 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Au[+1]", + "charge": 1, + "molecular_weight": "196.966569 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + } + ], + "chemsys": "Au", + "pmg_ion": { + "Au": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au+1", + "formula_latex": "Au$^{+1}$", + "formula_hill": "Au", + "formula_pretty": "Au^+1", + "oxi_state_guesses": [ + { + "Au": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.51 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.37 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "B(OH)3(aq)", + "charge": 0, + "molecular_weight": "61.83302 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "B", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "B-H-O", + "pmg_ion": { + "B": 1, + "O": 3, + "H": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "B(OH)3", + "formula_latex": "B(OH)$_{3}$", + "formula_hill": "B H3 O3", + "formula_pretty": "B(OH)3", + "oxi_state_guesses": [ + { + "B": 3, + "O": -2, + "H": 1 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CsHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "191.9494719 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-Cs-H-O", + "pmg_ion": { + "Cs": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsHC2O.1H2O", + "formula_latex": "CsHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 Cs O2", + "formula_pretty": "CsHC2O.1H2O", + "oxi_state_guesses": [ + { + "Cs": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Cs": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Cs": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Cs": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1674 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3399 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00671 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ir[+3]", + "charge": 3, + "molecular_weight": "192.217 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ir", + "@version": null + } + ], + "chemsys": "Ir", + "pmg_ion": { + "Ir": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ir+3", + "formula_latex": "Ir$^{+3}$", + "formula_hill": "Ir", + "formula_pretty": "Ir^+3", + "oxi_state_guesses": [ + { + "Ir": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4150.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "LiNO2(aq)", + "charge": 0, + "molecular_weight": "52.9465 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Li-N-O", + "pmg_ion": { + "Li": 1, + "N": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiNO2", + "formula_latex": "LiNO$_{2}$", + "formula_hill": "Li N O2", + "formula_pretty": "LiNO2", + "oxi_state_guesses": [ + { + "Li": 1, + "N": 3, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1283 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.382 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00447 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "9.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pb[+2]", + "charge": 2, + "molecular_weight": "207.2 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pb", + "@version": null + } + ], + "chemsys": "Pb", + "pmg_ion": { + "Pb": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pb+2", + "formula_latex": "Pb$^{+2}$", + "formula_hill": "Pb", + "formula_pretty": "Pb^+2", + "oxi_state_guesses": [ + { + "Pb": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.33 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.01 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.02 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1513.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.45e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.228 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Tc[+2]", + "charge": 2, + "molecular_weight": "98.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tc", + "@version": null + } + ], + "chemsys": "Tc", + "pmg_ion": { + "Tc": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tc+2", + "formula_latex": "Tc$^{+2}$", + "formula_hill": "Tc", + "formula_pretty": "Tc^+2", + "oxi_state_guesses": [ + { + "Tc": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1776.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tl[+1]", + "charge": 1, + "molecular_weight": "204.3833 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + } + ], + "chemsys": "Tl", + "pmg_ion": { + "Tl": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tl+1", + "formula_latex": "Tl$^{+1}$", + "formula_hill": "Tl", + "formula_pretty": "Tl^+1", + "oxi_state_guesses": [ + { + "Tl": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.64 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.3 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.5 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-362.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.989e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.036 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Cr(NO3)3(aq)", + "charge": 0, + "molecular_weight": "238.0108 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cr-N-O", + "pmg_ion": { + "Cr": 1, + "N": 3, + "O": 9, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cr(NO3)3", + "formula_latex": "Cr(NO$_{3}$)$_{3}$", + "formula_hill": "Cr N3 O9", + "formula_pretty": "Cr(NO3)3", + "oxi_state_guesses": [ + { + "Cr": 3, + "N": 5, + "O": -2 + }, + { + "Cr": 5, + "N": 4.333333333333333, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.7161 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.631 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.06384 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Y[+3]", + "charge": 3, + "molecular_weight": "88.90585 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Y", + "@version": null + } + ], + "chemsys": "Y", + "pmg_ion": { + "Y": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Y+3", + "formula_latex": "Y$^{+3}$", + "formula_hill": "Y", + "formula_pretty": "Y^+3", + "oxi_state_guesses": [ + { + "Y": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.32 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-3523.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.5e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cs[+1]", + "charge": 1, + "molecular_weight": "132.9054519 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + } + ], + "chemsys": "Cs", + "pmg_ion": { + "Cs": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cs+1", + "formula_latex": "Cs$^{+1}$", + "formula_hill": "Cs", + "formula_pretty": "Cs^+1", + "oxi_state_guesses": [ + { + "Cs": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.81 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.29 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "17.5 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.7 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-310.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.047 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "2.23 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "KCl(aq)", + "charge": 0, + "molecular_weight": "74.5513 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-K", + "pmg_ion": { + "K": 1, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KCl", + "formula_latex": "KCl", + "formula_hill": "Cl K", + "formula_pretty": "KCl", + "oxi_state_guesses": [ + { + "K": 1, + "Cl": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.04874 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2215 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00098 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MgC4O.3H2O(aq)", + "charge": 0, + "molecular_weight": "142.39304 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Mg-O", + "pmg_ion": { + "Mg": 1, + "C": 4, + "H": 6, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MgC4O.3H2O", + "formula_latex": "MgC$_{4}$O$_{.3}$H$_{2}$O", + "formula_hill": "C4 H6 Mg O4", + "formula_pretty": "MgC4O.3H2O", + "oxi_state_guesses": [ + { + "Mg": 2, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Mg": 2, + "C": 0.5, + "H": 0.6666666666666666, + "O": -2 + }, + { + "Mg": 2, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Mg": 2, + "C": 1.5, + "H": 0, + "O": -2 + }, + { + "Mg": 2, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Mg": 2, + "C": 2.5, + "H": -0.6666666666666666, + "O": -2 + }, + { + "Mg": 2, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 15, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.21 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.9347 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01332 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0006679 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0002526 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0001019 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "60.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.573 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Co(NO3)2(aq)", + "charge": 0, + "molecular_weight": "182.942995 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Co-N-O", + "pmg_ion": { + "Co": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Co(NO3)2", + "formula_latex": "Co(NO$_{3}$)$_{2}$", + "formula_hill": "Co N2 O6", + "formula_pretty": "Co(NO3)2", + "oxi_state_guesses": [ + { + "Co": 2, + "N": 5, + "O": -2 + }, + { + "Co": 4, + "N": 4, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3103 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.673 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00736 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001975 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001826 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.095e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "34.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.644 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ce[+4]", + "charge": 4, + "molecular_weight": "140.116 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ce", + "@version": null + } + ], + "chemsys": "Ce", + "pmg_ion": { + "Ce": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ce+4", + "formula_latex": "Ce$^{+4}$", + "formula_hill": "Ce", + "formula_pretty": "Ce^+4", + "oxi_state_guesses": [ + { + "Ce": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.42 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.8 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6336.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CeCl3(aq)", + "charge": 0, + "molecular_weight": "246.47500000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ce", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Ce-Cl", + "pmg_ion": { + "Ce": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CeCl3", + "formula_latex": "CeCl$_{3}$", + "formula_hill": "Ce Cl3", + "formula_pretty": "CeCl3", + "oxi_state_guesses": [ + { + "Ce": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.42 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6005 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.91 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02619 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SO2[-1]", + "charge": -2, + "molecular_weight": "128.1276 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 2, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SO2-2", + "formula_latex": "SO$_{2}$$^{-2}$", + "formula_hill": "O4 S2", + "formula_pretty": "SO2^-2", + "oxi_state_guesses": [ + { + "S": 3, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.85e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CH3COO[-1]", + "charge": -1, + "molecular_weight": "59.04402 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "C": 2, + "H": 3, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CH3COO-1", + "formula_latex": "CH$_{3}$COO$^{-1}$", + "formula_hill": "C2 H3 O2", + "formula_pretty": "CH3COO^-1", + "oxi_state_guesses": [ + { + "C": 0, + "H": 1, + "O": -2 + }, + { + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.089e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "MgSO4(aq)", + "charge": 0, + "molecular_weight": "120.3676 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Mg-O-S", + "pmg_ion": { + "Mg": 1, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "MgSO4", + "formula_latex": "MgSO$_{4}$", + "formula_hill": "Mg O4 S", + "formula_pretty": "MgSO4", + "oxi_state_guesses": [ + { + "Mg": 2, + "S": 6, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2153 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "3.29 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-40.15 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.02794 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.618 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001258 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003115 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.2054 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00035 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-7.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.045 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "VO2[+1]", + "charge": 1, + "molecular_weight": "82.9403 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "V", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-V", + "pmg_ion": { + "V": 1, + "O": 2, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "VO2+1", + "formula_latex": "VO$_{2}$$^{+1}$", + "formula_hill": "O2 V", + "formula_pretty": "VO2^+1", + "oxi_state_guesses": [ + { + "V": 5, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.07 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ClO2[-1]", + "charge": -1, + "molecular_weight": "67.4518 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O", + "pmg_ion": { + "Cl": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ClO2-1", + "formula_latex": "ClO$_{2}$$^{-1}$", + "formula_hill": "Cl O2", + "formula_pretty": "ClO2^-1", + "oxi_state_guesses": [], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.67 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.385e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Co[+3]", + "charge": 3, + "molecular_weight": "58.933195 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + } + ], + "chemsys": "Co", + "pmg_ion": { + "Co": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Co+3", + "formula_latex": "Co$^{+3}$", + "formula_hill": "Co", + "formula_pretty": "Co^+3", + "oxi_state_guesses": [ + { + "Co": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.65 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4622.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tm[+2]", + "charge": 2, + "molecular_weight": "168.93421 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tm", + "@version": null + } + ], + "chemsys": "Tm", + "pmg_ion": { + "Tm": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tm+2", + "formula_latex": "Tm$^{+2}$", + "formula_hill": "Tm", + "formula_pretty": "Tm^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1580.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NO3[-1]", + "charge": -1, + "molecular_weight": "62.0049 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O", + "pmg_ion": { + "N": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NO3-1", + "formula_latex": "NO$_{3}$$^{-1}$", + "formula_hill": "N O3", + "formula_pretty": "NO3^-1", + "oxi_state_guesses": [ + { + "N": 5, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.35 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "32.8 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "2.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-242.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.902e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.043 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "6.75 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "CsBr(aq)", + "charge": 0, + "molecular_weight": "212.8094519 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Cs", + "pmg_ion": { + "Cs": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CsBr", + "formula_latex": "CsBr", + "formula_hill": "Br Cs", + "formula_pretty": "CsBr", + "oxi_state_guesses": [ + { + "Cs": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.02187 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.07237 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001244 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "7.096e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002329 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-5.2e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "46.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.731 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Au[+3]", + "charge": 3, + "molecular_weight": "196.966569 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Au", + "@version": null + } + ], + "chemsys": "Au", + "pmg_ion": { + "Au": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Au+3", + "formula_latex": "Au$^{+3}$", + "formula_hill": "Au", + "formula_pretty": "Au^+3", + "oxi_state_guesses": [ + { + "Au": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.99 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.14 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4324.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "C2N3[-1]", + "charge": -1, + "molecular_weight": "66.0415 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + } + ], + "chemsys": "C-N", + "pmg_ion": { + "N": 3, + "C": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "C2N3-1", + "formula_latex": "C$_{2}$N$_{3}$$^{-1}$", + "formula_hill": "C2 N3", + "formula_pretty": "C2N3^-1", + "oxi_state_guesses": [ + { + "N": -3, + "C": 4 + }, + { + "N": -0.3333333333333333, + "C": 0 + }, + { + "N": -2.3333333333333335, + "C": 3 + }, + { + "N": -1, + "C": 1 + }, + { + "N": -2.6666666666666665, + "C": 3.5 + }, + { + "N": -1.6666666666666667, + "C": 2 + }, + { + "N": -0.6666666666666666, + "C": 0.5 + }, + { + "N": 2.3333333333333335, + "C": -4 + }, + { + "N": 0.3333333333333333, + "C": -1 + }, + { + "N": 1.6666666666666667, + "C": -3 + }, + { + "N": 0, + "C": -0.5 + }, + { + "N": -2, + "C": 2.5 + }, + { + "N": 1, + "C": -2 + }, + { + "N": 2, + "C": -3.5 + }, + { + "N": 1.3333333333333333, + "C": -2.5 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.451e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ReO4[-1]", + "charge": -1, + "molecular_weight": "250.2046 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Re", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Re", + "pmg_ion": { + "Re": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ReO4-1", + "formula_latex": "ReO$_{4}$$^{-1}$", + "formula_hill": "O4 Re", + "formula_pretty": "ReO4^-1", + "oxi_state_guesses": [ + { + "Re": 7, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.462e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.055 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "NaHCO3(aq)", + "charge": 0, + "molecular_weight": "84.00660927999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Na-O", + "pmg_ion": { + "Na": 1, + "H": 1, + "C": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaHCO3", + "formula_latex": "NaHCO$_{3}$", + "formula_hill": "C H Na O3", + "formula_pretty": "NaHCO3", + "oxi_state_guesses": [ + { + "Na": 1, + "H": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.05876 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.5535 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.008285 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.3 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0004402 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.00301 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0004983 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "22.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.1 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H2SNO3[-1]", + "charge": -1, + "molecular_weight": "96.08578 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O-S", + "pmg_ion": { + "N": 1, + "H": 2, + "S": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H2SNO3-1", + "formula_latex": "H$_{2}$SNO$_{3}$$^{-1}$", + "formula_hill": "H2 N O3 S", + "formula_pretty": "H2SNO3^-1", + "oxi_state_guesses": [ + { + "N": 5, + "H": 1, + "S": -2, + "O": -2 + }, + { + "N": -3, + "H": 1, + "S": 6, + "O": -2 + }, + { + "N": -1, + "H": 1, + "S": 4, + "O": -2 + }, + { + "N": 1, + "H": 1, + "S": 2, + "O": -2 + }, + { + "N": -1, + "H": 0, + "S": 6, + "O": -2 + }, + { + "N": 1, + "H": 0, + "S": 4, + "O": -2 + }, + { + "N": 3, + "H": 0, + "S": 2, + "O": -2 + }, + { + "N": 1, + "H": -1, + "S": 6, + "O": -2 + }, + { + "N": 3, + "H": -1, + "S": 4, + "O": -2 + }, + { + "N": 5, + "H": -1, + "S": 2, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.286e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Fe(CN)6[-4]", + "charge": -4, + "molecular_weight": "211.9494 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-Fe-N", + "pmg_ion": { + "Fe": 1, + "C": 6, + "N": 6, + "charge": -4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Fe(CN)6-4", + "formula_latex": "Fe(CN)$_{6}$$^{-4}$", + "formula_hill": "C6 Fe N6", + "formula_pretty": "Fe(CN)6^-4", + "oxi_state_guesses": [ + { + "Fe": 3, + "C": 1.8333333333333333, + "N": -3 + }, + { + "Fe": 2, + "C": 2, + "N": -3 + }, + { + "Fe": 3, + "C": 1.6666666666666667, + "N": -2.8333333333333335 + }, + { + "Fe": 3, + "C": 1.5, + "N": -2.6666666666666665 + }, + { + "Fe": 2, + "C": 1.3333333333333333, + "N": -2.3333333333333335 + }, + { + "Fe": 2, + "C": 1.6666666666666667, + "N": -2.6666666666666665 + }, + { + "Fe": 2, + "C": 1.8333333333333333, + "N": -2.8333333333333335 + }, + { + "Fe": 2, + "C": 1, + "N": -2 + }, + { + "Fe": 3, + "C": 1.1666666666666667, + "N": -2.3333333333333335 + }, + { + "Fe": 3, + "C": 0.5, + "N": -1.6666666666666667 + }, + { + "Fe": 2, + "C": 0.6666666666666666, + "N": -1.6666666666666667 + }, + { + "Fe": 3, + "C": 0.8333333333333334, + "N": -2 + }, + { + "Fe": 3, + "C": 1.3333333333333333, + "N": -2.5 + }, + { + "Fe": 2, + "C": 1.5, + "N": -2.5 + }, + { + "Fe": 3, + "C": 1, + "N": -2.1666666666666665 + }, + { + "Fe": 3, + "C": 0.3333333333333333, + "N": -1.5 + }, + { + "Fe": 2, + "C": 0, + "N": -1 + }, + { + "Fe": 3, + "C": 0.16666666666666666, + "N": -1.3333333333333333 + }, + { + "Fe": 3, + "C": 0.6666666666666666, + "N": -1.8333333333333333 + }, + { + "Fe": 2, + "C": 0.3333333333333333, + "N": -1.3333333333333333 + }, + { + "Fe": 2, + "C": 1.1666666666666667, + "N": -2.1666666666666665 + }, + { + "Fe": 2, + "C": 0.5, + "N": -1.5 + }, + { + "Fe": 2, + "C": -0.3333333333333333, + "N": -0.6666666666666666 + }, + { + "Fe": 3, + "C": -0.16666666666666666, + "N": -1 + }, + { + "Fe": 2, + "C": 0.8333333333333334, + "N": -1.8333333333333333 + }, + { + "Fe": 3, + "C": -0.8333333333333334, + "N": -0.3333333333333333 + }, + { + "Fe": 2, + "C": -0.6666666666666666, + "N": -0.3333333333333333 + }, + { + "Fe": 3, + "C": -0.5, + "N": -0.6666666666666666 + }, + { + "Fe": 3, + "C": 0, + "N": -1.1666666666666667 + }, + { + "Fe": 2, + "C": 0.16666666666666666, + "N": -1.1666666666666667 + }, + { + "Fe": 3, + "C": -0.3333333333333333, + "N": -0.8333333333333334 + }, + { + "Fe": 3, + "C": -1, + "N": -0.16666666666666666 + }, + { + "Fe": 2, + "C": -1.3333333333333333, + "N": 0.3333333333333333 + }, + { + "Fe": 3, + "C": -1.1666666666666667, + "N": 0 + }, + { + "Fe": 3, + "C": -0.6666666666666666, + "N": -0.5 + }, + { + "Fe": 2, + "C": -1, + "N": 0 + }, + { + "Fe": 2, + "C": -0.16666666666666666, + "N": -0.8333333333333334 + }, + { + "Fe": 2, + "C": -0.8333333333333334, + "N": -0.16666666666666666 + }, + { + "Fe": 2, + "C": -1.6666666666666667, + "N": 0.6666666666666666 + }, + { + "Fe": 3, + "C": -1.5, + "N": 0.3333333333333333 + }, + { + "Fe": 2, + "C": -0.5, + "N": -0.5 + }, + { + "Fe": 3, + "C": -2.1666666666666665, + "N": 1 + }, + { + "Fe": 2, + "C": -2, + "N": 1 + }, + { + "Fe": 3, + "C": -1.8333333333333333, + "N": 0.6666666666666666 + }, + { + "Fe": 3, + "C": -1.3333333333333333, + "N": 0.16666666666666666 + }, + { + "Fe": 2, + "C": -1.1666666666666667, + "N": 0.16666666666666666 + }, + { + "Fe": 3, + "C": -1.6666666666666667, + "N": 0.5 + }, + { + "Fe": 3, + "C": -2.3333333333333335, + "N": 1.1666666666666667 + }, + { + "Fe": 2, + "C": -2.6666666666666665, + "N": 1.6666666666666667 + }, + { + "Fe": 3, + "C": -2.5, + "N": 1.3333333333333333 + }, + { + "Fe": 3, + "C": -2, + "N": 0.8333333333333334 + }, + { + "Fe": 2, + "C": -2.3333333333333335, + "N": 1.3333333333333333 + }, + { + "Fe": 2, + "C": -1.5, + "N": 0.5 + }, + { + "Fe": 2, + "C": -2.1666666666666665, + "N": 1.1666666666666667 + }, + { + "Fe": 2, + "C": -3, + "N": 2 + }, + { + "Fe": 3, + "C": -2.8333333333333335, + "N": 1.6666666666666667 + }, + { + "Fe": 2, + "C": -1.8333333333333333, + "N": 0.8333333333333334 + }, + { + "Fe": 3, + "C": -3.5, + "N": 2.3333333333333335 + }, + { + "Fe": 2, + "C": -3.3333333333333335, + "N": 2.3333333333333335 + }, + { + "Fe": 3, + "C": -3.1666666666666665, + "N": 2 + }, + { + "Fe": 3, + "C": -2.6666666666666665, + "N": 1.5 + }, + { + "Fe": 2, + "C": -2.5, + "N": 1.5 + }, + { + "Fe": 3, + "C": -3, + "N": 1.8333333333333333 + }, + { + "Fe": 3, + "C": -3.6666666666666665, + "N": 2.5 + }, + { + "Fe": 2, + "C": -4, + "N": 3 + }, + { + "Fe": 3, + "C": -3.8333333333333335, + "N": 2.6666666666666665 + }, + { + "Fe": 3, + "C": -3.3333333333333335, + "N": 2.1666666666666665 + }, + { + "Fe": 2, + "C": -3.6666666666666665, + "N": 2.6666666666666665 + }, + { + "Fe": 2, + "C": -2.8333333333333335, + "N": 1.8333333333333333 + }, + { + "Fe": 2, + "C": -3.5, + "N": 2.5 + }, + { + "Fe": 2, + "C": -3.1666666666666665, + "N": 2.1666666666666665 + }, + { + "Fe": 3, + "C": -4, + "N": 2.8333333333333335 + }, + { + "Fe": 2, + "C": -3.8333333333333335, + "N": 2.8333333333333335 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.22 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "4.5 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4768.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.35e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.342 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "USO6(aq)", + "charge": 0, + "molecular_weight": "366.09031 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + } + ], + "chemsys": "O-S-U", + "pmg_ion": { + "U": 1, + "O": 6, + "S": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "USO6", + "formula_latex": "USO$_{6}$", + "formula_hill": "O6 S U", + "formula_pretty": "USO6", + "oxi_state_guesses": [ + { + "U": 6, + "O": -2, + "S": 6 + } + ], + "n_atoms": 8, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3168 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.861 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "-29.69 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01658 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.006991 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.01624 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.008161 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "19.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.344 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Yb[+2]", + "charge": 2, + "molecular_weight": "173.04 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Yb", + "@version": null + } + ], + "chemsys": "Yb", + "pmg_ion": { + "Yb": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Yb+2", + "formula_latex": "Yb$^{+2}$", + "formula_hill": "Yb", + "formula_pretty": "Yb^+2", + "oxi_state_guesses": [ + { + "Yb": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.26 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.05 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1598.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pu[+4]", + "charge": 4, + "molecular_weight": "244.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pu", + "@version": null + } + ], + "chemsys": "Pu", + "pmg_ion": { + "Pu": 1, + "charge": 4, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pu+4", + "formula_latex": "Pu$^{+4}$", + "formula_hill": "Pu", + "formula_pretty": "Pu^+4", + "oxi_state_guesses": [ + { + "Pu": 4 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.93 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-6746.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pb(NO3)2(aq)", + "charge": 0, + "molecular_weight": "331.2098 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Pb", + "pmg_ion": { + "Pb": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pb(NO3)2", + "formula_latex": "Pb(NO$_{3}$)$_{2}$", + "formula_hill": "N2 O6 Pb", + "formula_pretty": "Pb(NO3)2", + "oxi_state_guesses": [ + { + "Pb": 2, + "N": 5, + "O": -2 + }, + { + "Pb": 4, + "N": 4, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.02 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.0058 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.1669 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00522 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001126 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.009357 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0007057 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "42.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Zn(NO3)2(aq)", + "charge": 0, + "molecular_weight": "189.4188 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Zn", + "pmg_ion": { + "Zn": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Zn(NO3)2", + "formula_latex": "Zn(NO$_{3}$)$_{2}$", + "formula_hill": "N2 O6 Zn", + "formula_pretty": "Zn(NO3)2", + "oxi_state_guesses": [ + { + "Zn": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3248 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.864 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00827 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.103 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0003004 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.003951 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-3.529e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "36.4 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HI(aq)", + "charge": 0, + "molecular_weight": "127.91241000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "H-I", + "pmg_ion": { + "H": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HI", + "formula_latex": "HI", + "formula_hill": "H I", + "formula_pretty": "HI", + "oxi_state_guesses": [ + { + "H": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2242 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.4685 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.004286 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002796 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001984 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-2.604e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "36.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.422 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "YNO3(aq)", + "charge": 0, + "molecular_weight": "150.91075 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Y", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Y", + "pmg_ion": { + "Y": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "YNO3", + "formula_latex": "YNO$_{3}$", + "formula_hill": "N O3 Y", + "formula_pretty": "YNO3", + "oxi_state_guesses": [ + { + "Y": 3, + "N": 3, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.32 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.6582 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.58 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.1023 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.2 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001792 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002485 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "3.738e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "46.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.058 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pr[+3]", + "charge": 3, + "molecular_weight": "140.90765 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pr", + "@version": null + } + ], + "chemsys": "Pr", + "pmg_ion": { + "Pr": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pr+3", + "formula_latex": "Pr$^{+3}$", + "formula_hill": "Pr", + "formula_pretty": "Pr^+3", + "oxi_state_guesses": [ + { + "Pr": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.13 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.4 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.2 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3377.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.17e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.581 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "KNO3(aq)", + "charge": 0, + "molecular_weight": "101.1032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "K-N-O", + "pmg_ion": { + "K": 1, + "N": 1, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KNO3", + "formula_latex": "KNO$_{3}$", + "formula_hill": "K N O3", + "formula_pretty": "KNO3", + "oxi_state_guesses": [ + { + "K": 1, + "N": 5, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.07733 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.04925 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005547 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-9.56e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001052 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "7.173e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "38.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.699 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaHCO2(aq)", + "charge": 0, + "molecular_weight": "68.00720928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Na-O", + "pmg_ion": { + "Na": 1, + "H": 1, + "C": 1, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaHCO2", + "formula_latex": "NaHCO$_{2}$", + "formula_hill": "C H Na O2", + "formula_pretty": "NaHCO2", + "oxi_state_guesses": [ + { + "Na": 1, + "H": 1, + "C": 2, + "O": -2 + }, + { + "Na": 1, + "H": -1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.07486 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3067 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00327 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001729 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001149 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "9.071e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "24.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.458 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BrO3[-1]", + "charge": -1, + "molecular_weight": "127.9022 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Br-O", + "pmg_ion": { + "Br": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BrO3-1", + "formula_latex": "BrO$_{3}$$^{-1}$", + "formula_hill": "Br O3", + "formula_pretty": "BrO3^-1", + "oxi_state_guesses": [ + { + "Br": 5, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.51 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.85 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.91 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-304.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.483e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.009 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Ho[+2]", + "charge": 2, + "molecular_weight": "164.93032 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ho", + "@version": null + } + ], + "chemsys": "Ho", + "pmg_ion": { + "Ho": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ho+2", + "formula_latex": "Ho$^{+2}$", + "formula_hill": "Ho", + "formula_pretty": "Ho^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.3 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1561.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "IO4[-1]", + "charge": -1, + "molecular_weight": "190.90207 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "I-O", + "pmg_ion": { + "I": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "IO4-1", + "formula_latex": "IO$_{4}$$^{-1}$", + "formula_hill": "I O4", + "formula_pretty": "IO4^-1", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.52 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.98 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.451e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Rh[+3]", + "charge": 3, + "molecular_weight": "102.9055 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rh", + "@version": null + } + ], + "chemsys": "Rh", + "pmg_ion": { + "Rh": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Rh+3", + "formula_latex": "Rh$^{+3}$", + "formula_hill": "Rh", + "formula_pretty": "Rh^+3", + "oxi_state_guesses": [ + { + "Rh": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.805 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4450.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Rb2SO4(aq)", + "charge": 0, + "molecular_weight": "266.9982 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Rb-S", + "pmg_ion": { + "Rb": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Rb2SO4", + "formula_latex": "Rb$_{2}$SO$_{4}$", + "formula_hill": "O4 Rb2 S", + "formula_pretty": "Rb2SO4", + "oxi_state_guesses": [ + { + "Rb": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.0832 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.8527 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00918 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.01365 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.06837 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00571 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "42.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.605 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BO2[-1]", + "charge": -1, + "molecular_weight": "42.809799999999996 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "B", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "B-O", + "pmg_ion": { + "B": 1, + "O": 2, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BO2-1", + "formula_latex": "BO$_{2}$$^{-1}$", + "formula_hill": "B O2", + "formula_pretty": "BO2^-1", + "oxi_state_guesses": [ + { + "B": 3, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.4 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-425.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ac[+3]", + "charge": 3, + "molecular_weight": "227.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ac", + "@version": null + } + ], + "chemsys": "Ac", + "pmg_ion": { + "Ac": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ac+3", + "formula_latex": "Ac$^{+3}$", + "formula_hill": "Ac", + "formula_pretty": "Ac^+3", + "oxi_state_guesses": [ + { + "Ac": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.26 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.47 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.18 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3086.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cs2SO4(aq)", + "charge": 0, + "molecular_weight": "361.8735038 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cs", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cs-O-S", + "pmg_ion": { + "Cs": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cs2SO4", + "formula_latex": "Cs$_{2}$SO$_{4}$", + "formula_hill": "Cs2 O4 S", + "formula_pretty": "Cs2SO4", + "oxi_state_guesses": [ + { + "Cs": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1009 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.9094 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0087 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0007906 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002396 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.989e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "40.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.816 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Re[-1]", + "charge": -1, + "molecular_weight": "186.207 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Re", + "@version": null + } + ], + "chemsys": "Re", + "pmg_ion": { + "Re": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Re-1", + "formula_latex": "Re$^{-1}$", + "formula_hill": "Re", + "formula_pretty": "Re^-1", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Zn(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "264.3102 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Zn", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O-Zn", + "pmg_ion": { + "Zn": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Zn(ClO4)2", + "formula_latex": "Zn(ClO$_{4}$)$_{2}$", + "formula_hill": "Cl2 O8 Zn", + "formula_pretty": "Zn(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.01 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5197 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.731 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.008201 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.311 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "7.755e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0009444 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "2.731e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "63.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.493 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Br[-1]", + "charge": -1, + "molecular_weight": "79.904 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br", + "pmg_ion": { + "Br": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Br-1", + "formula_latex": "Br$^{-1}$", + "formula_hill": "Br", + "formula_pretty": "Br^-1", + "oxi_state_guesses": [ + { + "Br": -1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.3 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.85 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "28.5 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.96 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-274.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "2.08e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.033 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "7.31 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Sb(HO2)2[-1]", + "charge": -1, + "molecular_weight": "187.77348 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-Sb", + "pmg_ion": { + "H": 2, + "Sb": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sb(HO2)2-1", + "formula_latex": "Sb(HO$_{2}$)$_{2}$$^{-1}$", + "formula_hill": "H2 O4 Sb", + "formula_pretty": "Sb(HO2)2^-1", + "oxi_state_guesses": [ + { + "H": 1, + "Sb": 5, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.25e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Fe[+2]", + "charge": 2, + "molecular_weight": "55.845 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Fe", + "@version": null + } + ], + "chemsys": "Fe", + "pmg_ion": { + "Fe": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Fe+2", + "formula_latex": "Fe$^{+2}$", + "formula_hill": "Fe", + "formula_pretty": "Fe^+2", + "oxi_state_guesses": [ + { + "Fe": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.28 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.04 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-32.3 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.78 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1928.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.19e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.412 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "PH9(NO2)2(aq)", + "charge": 0, + "molecular_weight": "132.056222 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O-P", + "pmg_ion": { + "N": 2, + "H": 9, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PH9(NO2)2", + "formula_latex": "PH$_{9}$(NO$_{2}$)$_{2}$", + "formula_hill": "H9 N2 O4 P", + "formula_pretty": "PH9(NO2)2", + "oxi_state_guesses": [ + { + "N": -3, + "H": 1, + "P": 5, + "O": -2 + }, + { + "N": -2, + "H": 0.7777777777777778, + "P": 5, + "O": -2 + }, + { + "N": -1, + "H": 0.5555555555555556, + "P": 5, + "O": -2 + }, + { + "N": 0, + "H": 0.3333333333333333, + "P": 5, + "O": -2 + }, + { + "N": 1, + "H": 1, + "P": -3, + "O": -2 + }, + { + "N": 0, + "H": 1, + "P": -1, + "O": -2 + }, + { + "N": -2.5, + "H": 1, + "P": 4, + "O": -2 + }, + { + "N": -2, + "H": 1, + "P": 3, + "O": -2 + }, + { + "N": 1, + "H": 0.1111111111111111, + "P": 5, + "O": -2 + }, + { + "N": 1, + "H": 0.7777777777777778, + "P": -1, + "O": -2 + }, + { + "N": -1, + "H": 0.7777777777777778, + "P": 3, + "O": -2 + }, + { + "N": 0, + "H": 0.5555555555555556, + "P": 3, + "O": -2 + }, + { + "N": 0.5, + "H": 1, + "P": -2, + "O": -2 + }, + { + "N": 1, + "H": 0.3333333333333333, + "P": 3, + "O": -2 + }, + { + "N": 2, + "H": 0.7777777777777778, + "P": -3, + "O": -2 + }, + { + "N": 1.5, + "H": 0.7777777777777778, + "P": -2, + "O": -2 + }, + { + "N": -1.5, + "H": 0.7777777777777778, + "P": 4, + "O": -2 + }, + { + "N": 2, + "H": -0.1111111111111111, + "P": 5, + "O": -2 + }, + { + "N": 3, + "H": 0.5555555555555556, + "P": -3, + "O": -2 + }, + { + "N": 2, + "H": 0.5555555555555556, + "P": -1, + "O": -2 + }, + { + "N": -0.5, + "H": 0.5555555555555556, + "P": 4, + "O": -2 + }, + { + "N": 3, + "H": -0.3333333333333333, + "P": 5, + "O": -2 + }, + { + "N": 4, + "H": 0.3333333333333333, + "P": -3, + "O": -2 + }, + { + "N": 3, + "H": 0.3333333333333333, + "P": -1, + "O": -2 + }, + { + "N": 0.5, + "H": 0.3333333333333333, + "P": 4, + "O": -2 + }, + { + "N": 4, + "H": -0.5555555555555556, + "P": 5, + "O": -2 + }, + { + "N": 5, + "H": 0.1111111111111111, + "P": -3, + "O": -2 + }, + { + "N": 4, + "H": 0.1111111111111111, + "P": -1, + "O": -2 + }, + { + "N": 1.5, + "H": 0.1111111111111111, + "P": 4, + "O": -2 + }, + { + "N": 2, + "H": 0.1111111111111111, + "P": 3, + "O": -2 + }, + { + "N": 5, + "H": -0.7777777777777778, + "P": 5, + "O": -2 + }, + { + "N": 5, + "H": -0.1111111111111111, + "P": -1, + "O": -2 + }, + { + "N": 3, + "H": -0.1111111111111111, + "P": 3, + "O": -2 + }, + { + "N": 4, + "H": -0.3333333333333333, + "P": 3, + "O": -2 + }, + { + "N": 5, + "H": -0.5555555555555556, + "P": 3, + "O": -2 + } + ], + "n_atoms": 16, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.04263 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.6787 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.005162 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.107 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BaC4O.3H2O(aq)", + "charge": 0, + "molecular_weight": "255.41504 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ba-C-H-O", + "pmg_ion": { + "Ba": 1, + "C": 4, + "H": 6, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BaC4O.3H2O", + "formula_latex": "BaC$_{4}$O$_{.3}$H$_{2}$O", + "formula_hill": "C4 H6 Ba O4", + "formula_pretty": "BaC4O.3H2O", + "oxi_state_guesses": [ + { + "Ba": 2, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Ba": 2, + "C": 0.5, + "H": 0.6666666666666666, + "O": -2 + }, + { + "Ba": 2, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Ba": 2, + "C": 1.5, + "H": 0, + "O": -2 + }, + { + "Ba": 2, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Ba": 2, + "C": 2.5, + "H": -0.6666666666666666, + "O": -2 + }, + { + "Ba": 2, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 15, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2437 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.093 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.03794 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Er[+2]", + "charge": 2, + "molecular_weight": "167.259 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Er", + "@version": null + } + ], + "chemsys": "Er", + "pmg_ion": { + "Er": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Er+2", + "formula_latex": "Er$^{+2}$", + "formula_hill": "Er", + "formula_pretty": "Er^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.29 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1576.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ca(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "238.9792 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ca-Cl-O", + "pmg_ion": { + "Ca": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ca(ClO4)2", + "formula_latex": "Ca(ClO$_{4}$)$_{2}$", + "formula_hill": "Ca Cl2 O8", + "formula_pretty": "Ca(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4638 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.716 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00706 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Re[+1]", + "charge": 1, + "molecular_weight": "186.207 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Re", + "@version": null + } + ], + "chemsys": "Re", + "pmg_ion": { + "Re": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Re+1", + "formula_latex": "Re$^{+1}$", + "formula_hill": "Re", + "formula_pretty": "Re^+1", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Dy[+2]", + "charge": 2, + "molecular_weight": "162.5 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Dy", + "@version": null + } + ], + "chemsys": "Dy", + "pmg_ion": { + "Dy": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Dy+2", + "formula_latex": "Dy$^{+2}$", + "formula_hill": "Dy", + "formula_pretty": "Dy^+2", + "oxi_state_guesses": [], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.21 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1526.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ge[+2]", + "charge": 2, + "molecular_weight": "72.64 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ge", + "@version": null + } + ], + "chemsys": "Ge", + "pmg_ion": { + "Ge": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ge+2", + "formula_latex": "Ge$^{+2}$", + "formula_hill": "Ge", + "formula_pretty": "Ge^+2", + "oxi_state_guesses": [ + { + "Ge": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.87 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1726.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "K2SO4(aq)", + "charge": 0, + "molecular_weight": "174.2592 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "K-O-S", + "pmg_ion": { + "K": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "K2SO4", + "formula_latex": "K$_{2}$SO$_{4}$", + "formula_hill": "K2 O4 S", + "formula_pretty": "K2SO4", + "oxi_state_guesses": [ + { + "K": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.07424 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.5188 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01057 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.001179 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.006263 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.001473 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "32.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.05 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HCO3[-1]", + "charge": -1, + "molecular_weight": "61.016839999999995 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O", + "pmg_ion": { + "H": 1, + "C": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HCO3-1", + "formula_latex": "HCO$_{3}$$^{-1}$", + "formula_hill": "C H O3", + "formula_pretty": "HCO3^-1", + "oxi_state_guesses": [ + { + "H": 1, + "C": 4, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "27.2 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.56 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-299.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.185e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ra[+2]", + "charge": 2, + "molecular_weight": "226.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ra", + "@version": null + } + ], + "chemsys": "Ra", + "pmg_ion": { + "Ra": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ra+2", + "formula_latex": "Ra$^{+2}$", + "formula_hill": "Ra", + "formula_pretty": "Ra^+2", + "oxi_state_guesses": [ + { + "Ra": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.62 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.98 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.83 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.43 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1338.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.89e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ti[+2]", + "charge": 2, + "molecular_weight": "47.867 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ti", + "@version": null + } + ], + "chemsys": "Ti", + "pmg_ion": { + "Ti": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ti+2", + "formula_latex": "Ti$^{+2}$", + "formula_hill": "Ti", + "formula_pretty": "Ti^+2", + "oxi_state_guesses": [ + { + "Ti": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.11 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1887.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "144.51182 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-O-Rb", + "pmg_ion": { + "Rb": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbHC2O.1H2O", + "formula_latex": "RbHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 O2 Rb", + "formula_pretty": "RbHC2O.1H2O", + "oxi_state_guesses": [ + { + "Rb": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Rb": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Rb": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Rb": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1626 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3277 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00545 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbBr(aq)", + "charge": 0, + "molecular_weight": "165.3718 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Rb", + "pmg_ion": { + "Rb": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbBr", + "formula_latex": "RbBr", + "formula_hill": "Br Rb", + "formula_pretty": "RbBr", + "oxi_state_guesses": [ + { + "Rb": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.03923 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.1542 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00133 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001276 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "3.187e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.925e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "38.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.948 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ba[+2]", + "charge": 2, + "molecular_weight": "137.327 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + } + ], + "chemsys": "Ba", + "pmg_ion": { + "Ba": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ba+2", + "formula_latex": "Ba$^{+2}$", + "formula_hill": "Ba", + "formula_pretty": "Ba^+2", + "oxi_state_guesses": [ + { + "Ba": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.04 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.36 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1338.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.47e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.261 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "0.75 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "Yb[+3]", + "charge": 3, + "molecular_weight": "173.04 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Yb", + "@version": null + } + ], + "chemsys": "Yb", + "pmg_ion": { + "Yb": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Yb+3", + "formula_latex": "Yb$^{+3}$", + "formula_hill": "Yb", + "formula_pretty": "Yb^+3", + "oxi_state_guesses": [ + { + "Yb": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.008 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.26 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.01 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3688.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.82e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.665 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "LiBr(aq)", + "charge": 0, + "molecular_weight": "86.845 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Br-Li", + "pmg_ion": { + "Li": 1, + "Br": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "LiBr", + "formula_latex": "LiBr", + "formula_hill": "Br Li", + "formula_pretty": "LiBr", + "oxi_state_guesses": [ + { + "Li": 1, + "Br": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1842 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2363 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.003333 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "11.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "5.254e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-8.455e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.038e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "23.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.63 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Mg[+2]", + "charge": 2, + "molecular_weight": "24.305 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + } + ], + "chemsys": "Mg", + "pmg_ion": { + "Mg": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mg+2", + "formula_latex": "Mg$^{+2}$", + "formula_hill": "Mg", + "formula_pretty": "Mg^+2", + "oxi_state_guesses": [ + { + "Mg": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.86 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.28 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-28.8 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.72 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1918.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.06e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.385 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + }, + "dielectric_zuber": { + "value": "6.69 dimensionless", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "data_type": "fitted" + } + } + }, + { + "formula": "B(OH)4[-1]", + "charge": -1, + "molecular_weight": "78.84036 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "B", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "B-H-O", + "pmg_ion": { + "B": 1, + "O": 4, + "H": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "B(OH)4-1", + "formula_latex": "B(OH)$_{4}$$^{-1}$", + "formula_hill": "B H4 O4", + "formula_pretty": "B(OH)4^-1", + "oxi_state_guesses": [ + { + "B": 3, + "O": -2, + "H": 1 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4NClO4(aq)", + "charge": 0, + "molecular_weight": "117.48906 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-H-N-O", + "pmg_ion": { + "N": 1, + "H": 4, + "Cl": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4NClO4", + "formula_latex": "H$_{4}$NClO$_{4}$", + "formula_hill": "Cl H4 N O4", + "formula_pretty": "H4NClO4", + "oxi_state_guesses": [ + { + "N": 5, + "H": 1, + "Cl": -1, + "O": -2 + } + ], + "n_atoms": 10, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.005579 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.1015 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00635 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.1 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.01683 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.04424 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.008742 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "62.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.868 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Li2SO4(aq)", + "charge": 0, + "molecular_weight": "109.9446 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Li", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Li-O-S", + "pmg_ion": { + "Li": 2, + "S": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Li2SO4", + "formula_latex": "Li$_{2}$SO$_{4}$", + "formula_hill": "Li2 O4 S", + "formula_pretty": "Li2SO4", + "oxi_state_guesses": [ + { + "Li": 1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.82 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1408 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.184 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0051 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.165 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-6.41e-07 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002637 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "6.592e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "12.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.125 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Pd[+2]", + "charge": 2, + "molecular_weight": "106.42 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Pd", + "@version": null + } + ], + "chemsys": "Pd", + "pmg_ion": { + "Pd": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Pd+2", + "formula_latex": "Pd$^{+2}$", + "formula_hill": "Pd", + "formula_pretty": "Pd^+2", + "oxi_state_guesses": [ + { + "Pd": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.86 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1998.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Mn[+2]", + "charge": 2, + "molecular_weight": "54.938045 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mn", + "@version": null + } + ], + "chemsys": "Mn", + "pmg_ion": { + "Mn": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mn+2", + "formula_latex": "Mn$^{+2}$", + "formula_hill": "Mn", + "formula_pretty": "Mn^+2", + "oxi_state_guesses": [ + { + "Mn": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.97 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.38 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.05 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "-25.3 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "0.83 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1848.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.12e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.388 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Ba(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "336.2282 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ba-Cl-O", + "pmg_ion": { + "Ba": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ba(ClO4)2", + "formula_latex": "Ba(ClO$_{4}$)$_{2}$", + "formula_hill": "Ba Cl2 O8", + "formula_pretty": "Ba(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3309 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.729 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01883 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SeO4[-1]", + "charge": -1, + "molecular_weight": "142.95759999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Se", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Se", + "pmg_ion": { + "Se": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SeO4-1", + "formula_latex": "SeO$_{4}$$^{-1}$", + "formula_hill": "O4 Se", + "formula_pretty": "SeO4^-1", + "oxi_state_guesses": [], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.9 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.008e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Mg(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "223.20620000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Mg", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-Mg-O", + "pmg_ion": { + "Mg": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Mg(ClO4)2", + "formula_latex": "Mg(ClO$_{4}$)$_{2}$", + "formula_hill": "Cl2 Mg O8", + "formula_pretty": "Mg(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.73 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4956 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.097 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.009471 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.000456 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.001183 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0001487 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "67.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.774 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "In[+1]", + "charge": 1, + "molecular_weight": "114.818 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "In", + "@version": null + } + ], + "chemsys": "In", + "pmg_ion": { + "In": 1, + "charge": 1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "In+1", + "formula_latex": "In$^{+1}$", + "formula_hill": "In", + "formula_pretty": "In^+1", + "oxi_state_guesses": [ + { + "In": 1 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.93 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "nan ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cu[+3]", + "charge": 3, + "molecular_weight": "63.546 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cu", + "@version": null + } + ], + "chemsys": "Cu", + "pmg_ion": { + "Cu": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cu+3", + "formula_latex": "Cu$^{+3}$", + "formula_hill": "Cu", + "formula_pretty": "Cu^+3", + "oxi_state_guesses": [ + { + "Cu": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4979.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "UO2[+2]", + "charge": 2, + "molecular_weight": "270.02771 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-U", + "pmg_ion": { + "U": 1, + "O": 2, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "UO2+2", + "formula_latex": "UO$_{2}$$^{+2}$", + "formula_hill": "O2 U", + "formula_pretty": "UO2^+2", + "oxi_state_guesses": [ + { + "U": 6, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "4.26e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Be[+2]", + "charge": 2, + "molecular_weight": "9.012182 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Be", + "@version": null + } + ], + "chemsys": "Be", + "pmg_ion": { + "Be": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Be+2", + "formula_latex": "Be$^{+2}$", + "formula_hill": "Be", + "formula_pretty": "Be^+2", + "oxi_state_guesses": [ + { + "Be": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.59 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.59 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.53 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "5.99e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sc[+2]", + "charge": 2, + "molecular_weight": "44.955912 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sc", + "@version": null + } + ], + "chemsys": "Sc", + "pmg_ion": { + "Sc": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sc+2", + "formula_latex": "Sc$^{+2}$", + "formula_hill": "Sc", + "formula_pretty": "Sc^+2", + "oxi_state_guesses": [ + { + "Sc": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.15 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1745.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CrO4[-2]", + "charge": -2, + "molecular_weight": "115.99369999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cr-O", + "pmg_ion": { + "Cr": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CrO4-2", + "formula_latex": "CrO$_{4}$$^{-2}$", + "formula_hill": "Cr O4", + "formula_pretty": "CrO4^-2", + "oxi_state_guesses": [ + { + "Cr": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.75 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.06 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.1 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-868.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.132e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.165 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "ReO4[-1]", + "charge": -1, + "molecular_weight": "250.2046 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Re", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Re", + "pmg_ion": { + "Re": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ReO4-1", + "formula_latex": "ReO$_{4}$$^{-1}$", + "formula_hill": "O4 Re", + "formula_pretty": "ReO4^-1", + "oxi_state_guesses": [ + { + "Re": 7, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.52 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.6 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-182.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cd(NO2)2(aq)", + "charge": 0, + "molecular_weight": "204.422 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cd-N-O", + "pmg_ion": { + "Cd": 1, + "N": 2, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cd(NO2)2", + "formula_latex": "Cd(NO$_{2}$)$_{2}$", + "formula_hill": "Cd N2 O4", + "formula_pretty": "Cd(NO2)2", + "oxi_state_guesses": [ + { + "Cd": 2, + "N": 3, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.02389 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-1.511 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.007885 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Sn[+2]", + "charge": 2, + "molecular_weight": "118.71 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sn", + "@version": null + } + ], + "chemsys": "Sn", + "pmg_ion": { + "Sn": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sn+2", + "formula_latex": "Sn$^{+2}$", + "formula_hill": "Sn", + "formula_pretty": "Sn^+2", + "oxi_state_guesses": [ + { + "Sn": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.17 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-1578.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Cd(ClO4)2(aq)", + "charge": 0, + "molecular_weight": "311.3122 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cd-Cl-O", + "pmg_ion": { + "Cd": 1, + "Cl": 2, + "O": 8, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Cd(ClO4)2", + "formula_latex": "Cd(ClO$_{4}$)$_{2}$", + "formula_hill": "Cd Cl2 O8", + "formula_pretty": "Cd(ClO4)2", + "oxi_state_guesses": [], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.18 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3796 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.113 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.02515 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.928 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SrI2(aq)", + "charge": 0, + "molecular_weight": "341.42894 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Sr", + "pmg_ion": { + "Sr": 1, + "I": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SrI2", + "formula_latex": "SrI$_{2}$", + "formula_hill": "I2 Sr", + "formula_pretty": "SrI2", + "oxi_state_guesses": [ + { + "Sr": 2, + "I": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.3889 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "2.001 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.006908 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.001036 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.005949 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0004075 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "54.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.953 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4NCl(aq)", + "charge": 0, + "molecular_weight": "53.491460000000004 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-H-N", + "pmg_ion": { + "N": 1, + "H": 4, + "Cl": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4NCl", + "formula_latex": "H$_{4}$NCl", + "formula_hill": "Cl H4 N", + "formula_pretty": "H4NCl", + "oxi_state_guesses": [ + { + "N": -3, + "H": 1, + "Cl": -1 + }, + { + "N": -1, + "H": 0.5, + "Cl": -1 + }, + { + "N": 1, + "H": 0, + "Cl": -1 + }, + { + "N": 3, + "H": -0.5, + "Cl": -1 + }, + { + "N": 5, + "H": -1, + "Cl": -1 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.05094 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2068 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00285 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.405 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "2.909e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002654 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0001633 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "35.7 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "7.379 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "La[+3]", + "charge": 3, + "molecular_weight": "138.90547 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "La", + "@version": null + } + ], + "chemsys": "La", + "pmg_ion": { + "La": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "La+3", + "formula_latex": "La$^{+3}$", + "formula_hill": "La", + "formula_pretty": "La^+3", + "oxi_state_guesses": [ + { + "La": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.172 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.52 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.25 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3277.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "6.19e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.576 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "In[+3]", + "charge": 3, + "molecular_weight": "114.818 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "In", + "@version": null + } + ], + "chemsys": "In", + "pmg_ion": { + "In": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "In+3", + "formula_latex": "In$^{+3}$", + "formula_hill": "In", + "formula_pretty": "In^+3", + "oxi_state_guesses": [ + { + "In": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.94 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.93 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.79 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-4112.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Co[+2]", + "charge": 2, + "molecular_weight": "58.933195 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Co", + "@version": null + } + ], + "chemsys": "Co", + "pmg_ion": { + "Co": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Co+2", + "formula_latex": "Co$^{+2}$", + "formula_hill": "Co", + "formula_pretty": "Co^+2", + "oxi_state_guesses": [ + { + "Co": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "0.885 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "4.23 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "2.0 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.75 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-2003.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.32e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.372 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Lu[+3]", + "charge": 3, + "molecular_weight": "174.967 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Lu", + "@version": null + } + ], + "chemsys": "Lu", + "pmg_ion": { + "Lu": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Lu+3", + "formula_latex": "Lu$^{+3}$", + "formula_hill": "Lu", + "formula_pretty": "Lu^+3", + "oxi_state_guesses": [ + { + "Lu": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.001 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.24 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "0.995 ± 0.01 Å", + "reference": "10.1021/ic200260r", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-3698.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.675 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "CO3[-2]", + "charge": -2, + "molecular_weight": "60.0089 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-O", + "pmg_ion": { + "C": 1, + "O": 3, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CO3-2", + "formula_latex": "CO$_{3}$$^{-2}$", + "formula_hill": "C O3", + "formula_pretty": "CO3^-2", + "oxi_state_guesses": [ + { + "C": 4, + "O": -2 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.94 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "3.3 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "1.78 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1236.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.23e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "0.294 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "NaOH(aq)", + "charge": 0, + "molecular_weight": "39.99710928 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + } + ], + "chemsys": "H-Na-O", + "pmg_ion": { + "Na": 1, + "O": 1, + "H": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaOH", + "formula_latex": "NaOH", + "formula_hill": "H Na O", + "formula_pretty": "NaOH", + "oxi_state_guesses": [ + { + "Na": 1, + "O": -2, + "H": 1 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.09226 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.2424 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.003343 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "11.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.000218 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0005212 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-1.07e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "-5.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "10.88 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "ClO3[-1]", + "charge": -1, + "molecular_weight": "83.4512 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Cl-O", + "pmg_ion": { + "Cl": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "ClO3-1", + "formula_latex": "ClO$_{3}$$^{-1}$", + "formula_hill": "Cl O3", + "formula_pretty": "ClO3^-1", + "oxi_state_guesses": [], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.67 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": { + "value": "3.41 Å", + "reference": "Nightingale1959", + "data_type": "experimental" + }, + "radius_vdw": { + "value": "1.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.72e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": { + "value": "-0.022 dm**3/mol", + "reference": "https://doi.org/10.1021/cr00040a004", + "data_type": "fitted" + } + } + } + }, + { + "formula": "Sr(NO3)2(aq)", + "charge": 0, + "molecular_weight": "211.6298 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sr", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Sr", + "pmg_ion": { + "Sr": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Sr(NO3)2", + "formula_latex": "Sr(NO$_{3}$)$_{2}$", + "formula_hill": "N2 O6 Sr", + "formula_pretty": "Sr(NO3)2", + "oxi_state_guesses": [ + { + "Sr": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.49 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1022 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.54 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00732 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-3.284e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.002829 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "5.989e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "39.8 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.677 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CNO[-1]", + "charge": -1, + "molecular_weight": "42.0168 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-N-O", + "pmg_ion": { + "C": 1, + "N": 1, + "O": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CNO-1", + "formula_latex": "CNO$^{-1}$", + "formula_hill": "C N O", + "formula_pretty": "CNO^-1", + "oxi_state_guesses": [ + { + "C": 4, + "N": -3, + "O": -2 + }, + { + "C": 2, + "N": -1, + "O": -2 + }, + { + "C": -4, + "N": 5, + "O": -2 + }, + { + "C": -2, + "N": 3, + "O": -2 + }, + { + "C": 3, + "N": -2, + "O": -2 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.72e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KPO3.1H2O(aq)", + "charge": 0, + "molecular_weight": "136.085542 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-K-O-P", + "pmg_ion": { + "K": 1, + "H": 2, + "P": 1, + "O": 4, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KPO3.1H2O", + "formula_latex": "KPO$_{3.1}$H$_{2}$O", + "formula_hill": "H2 K O4 P", + "formula_pretty": "KPO3.1H2O", + "oxi_state_guesses": [ + { + "K": 1, + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.1231 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.09124 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.02453 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.01553 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.03513 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.01295 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "38.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.052 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BF4[-1]", + "charge": -1, + "molecular_weight": "86.8046128 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "B", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "B-F", + "pmg_ion": { + "B": 1, + "F": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BF4-1", + "formula_latex": "BF$_{4}$$^{-1}$", + "formula_hill": "B F4", + "formula_pretty": "BF4^-1", + "oxi_state_guesses": [ + { + "B": 3, + "F": -1 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.92 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.3 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-163.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "NaHC2O.1H2O(aq)", + "charge": 0, + "molecular_weight": "82.03378928000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "C-H-Na-O", + "pmg_ion": { + "Na": 1, + "C": 2, + "H": 3, + "O": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "NaHC2O.1H2O", + "formula_latex": "NaHC$_{2}$O$_{.1}$H$_{2}$O", + "formula_hill": "C2 H3 Na O2", + "formula_pretty": "NaHC2O.1H2O", + "oxi_state_guesses": [ + { + "Na": 1, + "C": 0, + "H": 1, + "O": -2 + }, + { + "Na": 1, + "C": 1, + "H": 0.3333333333333333, + "O": -2 + }, + { + "Na": 1, + "C": 2, + "H": -0.3333333333333333, + "O": -2 + }, + { + "Na": 1, + "C": 3, + "H": -1, + "O": -2 + } + ], + "n_atoms": 8, + "n_elements": 4, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1382 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3317 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00496 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.5 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0003546 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0006847 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-7.88e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "39.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.283 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SmCl3(aq)", + "charge": 0, + "molecular_weight": "256.71900000000005 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Sm", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Cl-Sm", + "pmg_ion": { + "Sm": 1, + "Cl": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SmCl3", + "formula_latex": "SmCl$_{3}$", + "formula_hill": "Cl3 Sm", + "formula_pretty": "SmCl3", + "oxi_state_guesses": [ + { + "Sm": 3, + "Cl": -1 + } + ], + "n_atoms": 4, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.36 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.5978 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "5.279 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01992 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.641 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0001604 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002372 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-2e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "11.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.64 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "CSeN[-1]", + "charge": -1, + "molecular_weight": "104.97739999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Se", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "C", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "C-N-Se", + "pmg_ion": { + "Se": 1, + "C": 1, + "N": 1, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "CSeN-1", + "formula_latex": "CSeN$^{-1}$", + "formula_hill": "C N Se", + "formula_pretty": "CSeN^-1", + "oxi_state_guesses": [ + { + "Se": -2, + "C": 4, + "N": -3 + }, + { + "Se": -2, + "C": 2, + "N": -1 + }, + { + "Se": -2, + "C": -4, + "N": 5 + }, + { + "Se": -2, + "C": -2, + "N": 3 + }, + { + "Se": -2, + "C": 3, + "N": -2 + }, + { + "Se": 4, + "C": -2, + "N": -3 + }, + { + "Se": -1, + "C": 3, + "N": -3 + }, + { + "Se": 6, + "C": -4, + "N": -3 + }, + { + "Se": -1, + "C": 2, + "N": -2 + }, + { + "Se": 4, + "C": -4, + "N": -1 + }, + { + "Se": 4, + "C": -3, + "N": -2 + }, + { + "Se": -1, + "C": -3, + "N": 3 + } + ], + "n_atoms": 3, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.9 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.723e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SiF6[-2]", + "charge": -2, + "molecular_weight": "142.0759192 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Si", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "F", + "@version": null + } + ], + "chemsys": "F-Si", + "pmg_ion": { + "Si": 1, + "F": 6, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SiF6-2", + "formula_latex": "SiF$_{6}$$^{-2}$", + "formula_hill": "F6 Si", + "formula_pretty": "SiF6^-2", + "oxi_state_guesses": [ + { + "Si": 4, + "F": -1 + } + ], + "n_atoms": 7, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.59 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-850.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BaBr2(aq)", + "charge": 0, + "molecular_weight": "297.135 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Br", + "@version": null + } + ], + "chemsys": "Ba-Br", + "pmg_ion": { + "Ba": 1, + "Br": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BaBr2", + "formula_latex": "BaBr$_{2}$", + "formula_hill": "Ba Br2", + "formula_pretty": "BaBr2", + "oxi_state_guesses": [ + { + "Ba": 2, + "Br": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.316 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.529 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.01638 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.321 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "BaCl2(aq)", + "charge": 0, + "molecular_weight": "208.233 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ba", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Cl", + "@version": null + } + ], + "chemsys": "Ba-Cl", + "pmg_ion": { + "Ba": 1, + "Cl": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "BaCl2", + "formula_latex": "BaCl$_{2}$", + "formula_hill": "Ba Cl2", + "formula_pretty": "BaCl2", + "oxi_state_guesses": [ + { + "Ba": 2, + "Cl": -1 + } + ], + "n_atoms": 3, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.68 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.2891 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.217 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.02987 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.8 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.0005681 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.003069 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.0004377 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "23.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.623 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Hg[+2]", + "charge": 2, + "molecular_weight": "200.59 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Hg", + "@version": null + } + ], + "chemsys": "Hg", + "pmg_ion": { + "Hg": 1, + "charge": 2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Hg+2", + "formula_latex": "Hg$^{+2}$", + "formula_hill": "Hg", + "formula_pretty": "Hg^+2", + "oxi_state_guesses": [ + { + "Hg": 2 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "1.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.23 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "1.02 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1848.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "8.47e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "KI(aq)", + "charge": 0, + "molecular_weight": "166.00277 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "K", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-K", + "pmg_ion": { + "K": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "KI", + "formula_latex": "KI", + "formula_hill": "I K", + "formula_pretty": "KI", + "oxi_state_guesses": [ + { + "K": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.75 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.06468 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.3112 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00213 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.98 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "5.655e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-6.66e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-2.5e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "45.2 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "8.58 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tl(NO3)3(aq)", + "charge": 0, + "molecular_weight": "390.39799999999997 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tl", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-O-Tl", + "pmg_ion": { + "Tl": 1, + "N": 3, + "O": 9, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tl(NO3)3", + "formula_latex": "Tl(NO$_{3}$)$_{3}$", + "formula_hill": "N3 O9 Tl", + "formula_pretty": "Tl(NO3)3", + "oxi_state_guesses": [ + { + "Tl": 3, + "N": 5, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.96 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.1307 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.2724 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00029 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "HSO3[-1]", + "charge": -1, + "molecular_weight": "81.07113999999999 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-S", + "pmg_ion": { + "H": 1, + "S": 1, + "O": 3, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "HSO3-1", + "formula_latex": "HSO$_{3}$$^{-1}$", + "formula_hill": "H O3 S", + "formula_pretty": "HSO3^-1", + "oxi_state_guesses": [ + { + "H": 1, + "S": 4, + "O": -2 + }, + { + "H": -1, + "S": 6, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.545e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Na2S2O3(aq)", + "charge": 0, + "molecular_weight": "158.10773856 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Na", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Na-O-S", + "pmg_ion": { + "Na": 2, + "S": 2, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Na2S2O3", + "formula_latex": "Na$_{2}$S$_{2}$O$_{3}$", + "formula_hill": "Na2 O3 S2", + "formula_pretty": "Na2S2O3", + "oxi_state_guesses": [ + { + "Na": 1, + "S": 2, + "O": -2 + } + ], + "n_atoms": 7, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.27 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.06306 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.254 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.004673 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0004842 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.002513 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-4.894e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "31.5 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "3.877 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "RbI(aq)", + "charge": 0, + "molecular_weight": "212.37227000000001 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Rb", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "I", + "@version": null + } + ], + "chemsys": "I-Rb", + "pmg_ion": { + "Rb": 1, + "I": 1, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "RbI", + "formula_latex": "RbI", + "formula_hill": "I Rb", + "formula_pretty": "RbI", + "oxi_state_guesses": [ + { + "Rb": 1, + "I": -1 + } + ], + "n_atoms": 2, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "3.03 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.03964 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.1484 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00171 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0005434 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.0009866 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0002034 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "50.3 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "4.709 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "TcO4[-1]", + "charge": -1, + "molecular_weight": "161.9976 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tc", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-Tc", + "pmg_ion": { + "Tc": 1, + "O": 4, + "charge": -1, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "TcO4-1", + "formula_latex": "TcO$_{4}$$^{-1}$", + "formula_hill": "O4 Tc", + "formula_pretty": "TcO4^-1", + "oxi_state_guesses": [ + { + "Tc": 7, + "O": -2 + } + ], + "n_atoms": 5, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null, + "radius_ionic_marcus": { + "value": "2.5 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-227.0 ± 6 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Ca(NO3)2(aq)", + "charge": 0, + "molecular_weight": "164.08780000000002 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Ca", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "Ca-N-O", + "pmg_ion": { + "Ca": 1, + "N": 2, + "O": 6, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Ca(NO3)2", + "formula_latex": "Ca(NO$_{3}$)$_{2}$", + "formula_hill": "Ca N2 O6", + "formula_pretty": "Ca(NO3)2", + "oxi_state_guesses": [ + { + "Ca": 2, + "N": 5, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.31 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.1683 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.65 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.00687 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "6.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "0.0002862 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "-0.001099 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-2.81e-05 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "40.1 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "5.918 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "SO4[-1]", + "charge": -2, + "molecular_weight": "192.1252 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "S", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "O-S", + "pmg_ion": { + "S": 2, + "O": 8, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "SO4-2", + "formula_latex": "SO$_{4}$$^{-2}$", + "formula_hill": "O8 S2", + "formula_pretty": "SO4^-2", + "oxi_state_guesses": [], + "n_atoms": 10, + "n_elements": 2, + "size": { + "radius_ionic": { + "value": "1.7 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.8 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "1.145e-05 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Nd(NO3)3(aq)", + "charge": 0, + "molecular_weight": "330.25669999999997 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Nd", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "N-Nd-O", + "pmg_ion": { + "Nd": 1, + "N": 3, + "O": 9, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Nd(NO3)3", + "formula_latex": "Nd(NO$_{3}$)$_{3}$", + "formula_hill": "N3 Nd O9", + "formula_pretty": "Nd(NO3)3", + "oxi_state_guesses": [ + { + "Nd": 3, + "N": 5, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.39 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4434 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.915 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.04366 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.4 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PHO4[-2]", + "charge": -2, + "molecular_weight": "95.979302 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-P", + "pmg_ion": { + "H": 1, + "P": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PHO4-2", + "formula_latex": "PHO$_{4}$$^{-2}$", + "formula_hill": "H O4 P", + "formula_pretty": "PHO4^-2", + "oxi_state_guesses": [ + { + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "15.3 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "2.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1278.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "7.59e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "PHO4[-2]", + "charge": -2, + "molecular_weight": "95.979302 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "P", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-O-P", + "pmg_ion": { + "H": 1, + "P": 1, + "O": 4, + "charge": -2, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "PHO4-2", + "formula_latex": "PHO$_{4}$$^{-2}$", + "formula_hill": "H O4 P", + "formula_pretty": "PHO4^-2", + "oxi_state_guesses": [ + { + "H": 1, + "P": 5, + "O": -2 + } + ], + "n_atoms": 6, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.1 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": { + "value": "15.3 cm**3/mol", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "data_type": "experimental" + }, + "radius_ionic_marcus": { + "value": "2.0 ± 0.02 Å", + "reference": "Marcus2015", + "data_type": "experimental" + } + }, + "thermo": { + "ΔG_hydration": { + "value": "-1278.0 ± 30 kJ/mol", + "reference": "Marcus2015", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": { + "value": "9.05e-06 cm**2/s", + "reference": "CRC", + "data_type": "experimental" + } + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "U(NO4)2(aq)", + "charge": 0, + "molecular_weight": "394.03751 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "U", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + } + ], + "chemsys": "N-O-U", + "pmg_ion": { + "U": 1, + "O": 8, + "N": 2, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "U(NO4)2", + "formula_latex": "U(NO$_{4}$)$_{2}$", + "formula_hill": "N2 O8 U", + "formula_pretty": "U(NO4)2", + "oxi_state_guesses": [ + { + "U": 6, + "O": -2, + "N": 5 + } + ], + "n_atoms": 11, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.41 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4735 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "1.539 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.03665 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "2.75 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "-0.003023 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.01065 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.002546 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "63.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "0.8309 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "La(NO3)3(aq)", + "charge": 0, + "molecular_weight": "324.92017 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "La", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "La-N-O", + "pmg_ion": { + "La": 1, + "N": 3, + "O": 9, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "La(NO3)3", + "formula_latex": "La(NO$_{3}$)$_{3}$", + "formula_hill": "La N3 O9", + "formula_pretty": "La(NO3)3", + "oxi_state_guesses": [ + { + "La": 3, + "N": 5, + "O": -2 + } + ], + "n_atoms": 13, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.43 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "0.4915 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "4.99 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "-0.0747 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "1.555 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "Tc[+3]", + "charge": 3, + "molecular_weight": "98.0 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "Tc", + "@version": null + } + ], + "chemsys": "Tc", + "pmg_ion": { + "Tc": 1, + "charge": 3, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "Tc+3", + "formula_latex": "Tc$^{+3}$", + "formula_hill": "Tc", + "formula_pretty": "Tc^+3", + "oxi_state_guesses": [ + { + "Tc": 3 + } + ], + "n_atoms": 1, + "n_elements": 1, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "2.16 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": { + "value": "-4170.0 ± 10 kJ/mol", + "reference": "10.1021/acs.jpca.9b05140", + "data_type": "experimental" + }, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "V_o": null, + "Max_C": null + }, + "viscosity_jones_dole": { + "B": null + } + } + }, + { + "formula": "H4N2O3(aq)", + "charge": 0, + "molecular_weight": "80.04336 g/mol", + "elements": [ + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "N", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "H", + "@version": null + }, + { + "@module": "pymatgen.core.periodic_table", + "@class": "Element", + "element": "O", + "@version": null + } + ], + "chemsys": "H-N-O", + "pmg_ion": { + "N": 2, + "H": 4, + "O": 3, + "charge": 0, + "@module": "pymatgen.core.ion", + "@class": "Ion", + "@version": null + }, + "formula_html": "H4N2O3", + "formula_latex": "H$_{4}$N$_{2}$O$_{3}$", + "formula_hill": "H4 N2 O3", + "formula_pretty": "H4N2O3", + "oxi_state_guesses": [ + { + "N": 1, + "H": 1, + "O": -2 + }, + { + "N": 2, + "H": 0.5, + "O": -2 + }, + { + "N": 3, + "H": 0, + "O": -2 + }, + { + "N": 4, + "H": -0.5, + "O": -2 + }, + { + "N": 5, + "H": -1, + "O": -2 + } + ], + "n_atoms": 9, + "n_elements": 3, + "size": { + "radius_ionic": { + "value": "None", + "reference": "pymatgen", + "data_type": "experimental" + }, + "radius_hydrated": null, + "radius_vdw": { + "value": "1.55 Å", + "reference": "pymatgen", + "data_type": "experimental" + }, + "molar_volume": null + }, + "thermo": { + "ΔG_hydration": null, + "ΔG_formation": null + }, + "transport": { + "diffusion_coefficient": null + }, + "model_parameters": { + "activity_pitzer": { + "Beta0": { + "value": "-0.01709 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.09198 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "0.000419 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "20.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "molar_volume_pitzer": { + "Beta0": { + "value": "1.742e-06 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta1": { + "value": "0.0002926 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Beta2": { + "value": "0.0 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Cphi": { + "value": "4.24e-07 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "V_o": { + "value": "46.9 dimensionless", + "reference": "10.1021/je2009329", + "data_type": "fitted" + }, + "Max_C": { + "value": "20.0 mol/kg", + "reference": "10.1021/je2009329", + "data_type": "fitted" + } + }, + "viscosity_jones_dole": { + "B": null + } + } + } +] diff --git a/src/pyEQL/database/template.tsv b/src/pyEQL/database/template.tsv deleted file mode 100644 index 980a9494..00000000 --- a/src/pyEQL/database/template.tsv +++ /dev/null @@ -1,14 +0,0 @@ -Name: pitzer_beta0 -Description: Beta0 parameters for the Pitzer model -Unit: None -Reference: Beyer and Steiger, 2010 - “Vapor Pressure Measurements of NaHCOO + H2O and KHCOO + H2O from 278 to 308 K and Representation with an Ion Interaction (Pitzer) Model” - J. Chem. Reference Data 2010 (55), 830-838. -Temperature: -Pressure: 1 atm -Ionic Strength: 0 -Uncertainty: -Uncertainty Type: -Comment: (q1,q2,q3,q4,q5,q6) - -Key: q1 q2 q3 q4 q5 q6 -KHCO2 1.25149E+000 -1.82903E+003 -1.26523E+001 2.35071E-002 0.00000E+000 -2.54012E-001 -NaHCO2 3.69993E-002 3.89855E+001 0.00000E+000 0.00000E+000 0.00000E+000 0.00000E+000 diff --git a/src/pyEQL/engines.py b/src/pyEQL/engines.py index 5b77c600..5944a30d 100644 --- a/src/pyEQL/engines.py +++ b/src/pyEQL/engines.py @@ -1,5 +1,5 @@ """ -pyEQL engines for computing aqueous equilibria (e.g., speciation, redox, etc.) +pyEQL engines for computing aqueous equilibria (e.g., speciation, redox, etc.). :copyright: 2013-2023 by Ryan S. Kingsbury :license: LGPL, see LICENSE for more details. @@ -12,16 +12,13 @@ # import the parameters database # the pint unit registry -from pyEQL import paramsDB as db from pyEQL import unit from pyEQL.logging_system import logger from pyEQL.salt_ion_match import generate_salt_list class EOS(ABC): - """ - Abstract base class for pyEQL equation of state classes - """ + """Abstract base class for pyEQL equation of state classes.""" @abstractmethod def get_activity_coefficient(self, solution, solute): @@ -60,7 +57,7 @@ def get_osmotic_coefficient(self, solution): @abstractmethod def get_solute_volume(self): """ - Return the volume of only the solutes + Return the volume of only the solutes. Args: solution: pyEQL Solution object @@ -93,9 +90,7 @@ def equilibrate(self, solution): class IdealEOS(EOS): - """ - Ideal solution equation of state engine. - """ + """Ideal solution equation of state engine.""" def get_activity_coefficient(self, solution, solute): """ @@ -112,15 +107,11 @@ def get_osmotic_coefficient(self, solution): return unit("1 dimensionless") def get_solute_volume(self, solution): - """ - Return the volume of the solutes - """ + """Return the volume of the solutes.""" return unit("0 L") def equilibrate(self, solution): - """ - Adjust the speciation of a Solution object to achieve chemical equilibrium. - """ + """Adjust the speciation of a Solution object to achieve chemical equilibrium.""" class NativeEOS(EOS): @@ -134,7 +125,7 @@ def get_activity_coefficient(self, solution, solute): """ Whenever the appropriate parameters are available, the Pitzer model [#]_ is used. If no Pitzer parameters are available, then the appropriate equations are selected - according to the following logic: [#]_ + according to the following logic: [#]_. I <= 0.0005: Debye-Huckel equation 0.005 < I <= 0.1: Guntelberg approximation @@ -170,11 +161,11 @@ def get_activity_coefficient(self, solution, solute): that is being used for activity calculations. This option is useful when modeling multicomponent solutions. False by default. - Returns + Returns: ------- The mean ion activity coefficient of the solute in question on the selected scale. - See Also + See Also: -------- get_ionic_strength get_salt @@ -183,7 +174,7 @@ def get_activity_coefficient(self, solution, solute): activity_correction.get_activity_coefficient_davies activity_correction.get_activity_coefficient_pitzer - Notes + Notes: ----- For multicomponent mixtures, pyEQL implements the "effective Pitzer model" presented by Mistry et al. [#]_. In this model, the activity coefficient @@ -193,7 +184,7 @@ def get_activity_coefficient(self, solution, solute): .. math:: m_effective = 2 I \\over (\\nu_+ z_+^2 + \\nu_- z_- ^2) - References + References: ---------- .. [#] May, P. M., Rowland, D., Hefter, G., & Königsberger, E. (2011). A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25 °C. @@ -206,7 +197,6 @@ def get_activity_coefficient(self, solution, solute): Edition; Butterworths: London, 1968, p.32. """ verbose = False - ion = solution.components[solute] # identify the predominant salt that this ion is a member of Salt = None @@ -220,18 +210,14 @@ def get_activity_coefficient(self, solution, solute): logger.warning("No salts found that contain solute %s. Returning unit activity coefficient." % solute) return unit("1 dimensionless") - # search the database for pitzer parameters for 'Salt' - db.search_parameters(Salt.formula) - # use the Pitzer model for higher ionic strength, if the parameters are available # search for Pitzer parameters - if db.has_parameter(Salt.formula, "pitzer_parameters_activity"): + param = solution.get_property(Salt.formula, "model_parameters.activity_pitzer") + if param is not None: if verbose is True: print("Calculating activity coefficient based on parent salt %s" % Salt.formula) - param = db.get_parameter(Salt.formula, "pitzer_parameters_activity") - # determine alpha1 and alpha2 based on the type of salt # see the May reference for the rules used to determine # alpha1 and alpha2 based on charge @@ -260,10 +246,10 @@ def get_activity_coefficient(self, solution, solute): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, @@ -285,7 +271,7 @@ def get_activity_coefficient(self, solution, solute): ) molal = ac.get_activity_coefficient_debyehuckel( solution.ionic_strength, - ion.charge, + solution.get_property(solute, "charge"), str(solution.temperature), ) @@ -296,7 +282,7 @@ def get_activity_coefficient(self, solution, solute): ) molal = ac.get_activity_coefficient_guntelberg( solution.ionic_strength, - ion.charge, + solution.get_property(solute, "charge"), str(solution.temperature), ) @@ -308,7 +294,7 @@ def get_activity_coefficient(self, solution, solute): ) molal = ac.get_activity_coefficient_davies( solution.ionic_strength, - ion.charge, + solution.get_property(solute, "charge"), str(solution.temperature), ) @@ -346,18 +332,19 @@ def get_osmotic_coefficient(self, solution): The concentration scale for the returned osmotic coefficient. Valid options are "molal", "rational" (i.e., mole fraction), and "fugacity". By default, the molal scale osmotic coefficient is returned. - Returns + + Returns: ------- Quantity : The osmotic coefficient - See Also + See Also: -------- get_water_activity get_ionic_strength get_salt - Notes + Notes: ----- For multicomponent mixtures, pyEQL adopts the "effective Pitzer model" presented by Mistry et al. [#]_. In this approach, the osmotic coefficient of @@ -378,7 +365,7 @@ def get_osmotic_coefficient(self, solution): the author confirmed that the weight factor should be the true molality, and that is what is implemented in pyEQL.) - References + References: ---------- .. [#] May, P. M., Rowland, D., Hefter, G., & Königsberger, E. (2011). A Generic and Updatable Pitzer Characterization of Aqueous Binary Electrolyte Solutions at 1 bar and 25 °C. @@ -390,7 +377,7 @@ def get_osmotic_coefficient(self, solution): .. [#] Mistry, K. H.; Hunter, H. a.; Lienhard V, J. H. Effect of composition and nonideal solution behavior on desalination calculations for mixed electrolyte solutions with comparison to seawater. Desalination 2013, 318, 34-47. - Examples + Examples: -------- >>> s1 = pyEQL.Solution([['Na+','0.2 mol/kg'],['Cl-','0.2 mol/kg']]) >>> s1.get_osmotic_coefficient() @@ -441,21 +428,17 @@ def get_osmotic_coefficient(self, solution): molality_sum += concentration - # search the database for pitzer parameters for 'salt' - db.search_parameters(item.formula) - - if db.has_parameter(item.formula, "pitzer_parameters_activity"): - param = db.get_parameter(item.formula, "pitzer_parameters_activity") - + param = solution.get_property(item.formula, "model_parameters.activity_pitzer") + if param is not None: osmotic_coefficient = ac.get_osmotic_coefficient_pitzer( ionic_strength, concentration, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, item.z_cation, item.z_anion, item.nu_cation, @@ -480,24 +463,18 @@ def get_osmotic_coefficient(self, solution): return effective_osmotic_sum / molality_sum def get_solute_volume(self, solution): - """ - Return the volume of the solutes - """ + """Return the volume of the solutes.""" # identify the predominant salt in the solution Salt = solution.get_salt() - # search the database for pitzer parameters for 'salt' - db.search_parameters(Salt.formula) - solute_vol = 0 * unit("L") # use the pitzer approach if parameters are available pitzer_calc = False - if db.has_parameter(Salt.formula, "pitzer_parameters_volume"): - param = db.get_parameter(Salt.formula, "pitzer_parameters_volume") - + param = solution.get_property(Salt.formula, "model_parameters.molar_volume_pitzer") + if param is not None: # determine the average molality of the salt # this is necessary for solutions inside e.g. an ion exchange # membrane, where the cation and anion concentrations may be @@ -523,11 +500,11 @@ def get_solute_volume(self, solution): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], - param.get_value()[4], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, + unit(param["V_o"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, @@ -550,30 +527,27 @@ def get_solute_volume(self, solution): # add the partial molar volume of any other solutes, except for water # or the parent salt, which is already accounted for by the Pitzer parameters - for item in solution.components: - solute = solution.get_solute(item) - + for solute, mol in solution.components.items(): # ignore water - if item in ["H2O", "HOH"]: + if solute in ["H2O", "HOH"]: continue # ignore the salt cation and anion, if already accounted for by Pitzer - if pitzer_calc is True and item in [Salt.anion, Salt.cation]: + if pitzer_calc is True and solute in [Salt.anion, Salt.cation]: continue - if db.has_parameter(item, "partial_molar_volume"): - solute_vol += solute.get_parameter("partial_molar_volume") * solute.moles - logger.info("Updated solution volume using direct partial molar volume for solute %s" % item) + part_vol = solution.get_property(solute, "size.molar_volume") + if part_vol is not None: + solute_vol += part_vol * mol * unit("1 mol") + logger.info("Updated solution volume using direct partial molar volume for solute %s" % solute) else: logger.warning( "Partial molar volume data not available for solute %s. Solution volume will not be corrected." - % item + % solute ) return solute_vol.to("L") def equilibrate(self, solution): - """ - Adjust the speciation of a Solution object to achieve chemical equilibrium. - """ + """Adjust the speciation of a Solution object to achieve chemical equilibrium.""" diff --git a/src/pyEQL/equilibrium.py b/src/pyEQL/equilibrium.py index 4254302f..1c57f074 100644 --- a/src/pyEQL/equilibrium.py +++ b/src/pyEQL/equilibrium.py @@ -1,6 +1,6 @@ """ pyEQL methods for chemical equilibrium calculations (e.g. acid/base, reactions, -redox, complexation, etc.) +redox, complexation, etc.). NOTE: these methods are not currently used but are here for the future. @@ -18,7 +18,7 @@ def adjust_temp_pitzer(c1, c2, c3, c4, c5, temp, temp_ref=unit("298.15 K")): """ - Calculate a parameter for th e Pitzer model based on temperature-dependent + Calculate a parameter for the Pitzer model based on temperature-dependent coefficients c1,c2,c3,c4,and c5. Parameters @@ -47,7 +47,7 @@ def adjust_temp_pitzer(c1, c2, c3, c4, c5, temp, temp_ref=unit("298.15 K")): def adjust_temp_vanthoff(equilibrium_constant, enthalpy, temperature, reference_temperature=25 * unit("degC")): - r"""(float,float,number, optional number) -> float + r"""(float,float,number, optional number) -> float. Adjust a reaction equilibrium constant from one temperature to another. @@ -63,12 +63,12 @@ def adjust_temp_vanthoff(equilibrium_constant, enthalpy, temperature, reference_ reference_temperature : Quantity, optional the temperature at which equilibrium_constant is valid. (25 degrees C if omitted). - Returns + Returns: ------- float adjusted reaction equilibrium constant - Notes + Notes: ----- This function implements the Van't Hoff equation to adjust measured equilibrium constants to other temperatures. @@ -82,7 +82,7 @@ def adjust_temp_vanthoff(equilibrium_constant, enthalpy, temperature, reference_ .. [1] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 53. Wiley Interscience, 1996. - Examples + Examples: -------- >>> adjust_temp_vanthoff(0.15,-197.6*unit('kJ/mol'),42*unit('degC'),25*unit('degC')) #doctest: +ELLIPSIS 0.00203566... @@ -111,7 +111,7 @@ def adjust_temp_arrhenius( temperature, reference_temperature=25 * unit("degC"), ): - r"""(float,float,number, optional number) -> float + r"""(float,float,number, optional number) -> float. Adjust a reaction equilibrium constant from one temperature to another. @@ -127,16 +127,16 @@ def adjust_temp_arrhenius( the temperature at which equilibrium_constant is valid Defaults to 25 degrees C if omitted. - Returns + Returns: ------- Quantity The adjusted reaction equilibrium constant - See Also + See Also: -------- kelvin - Notes + Notes: ----- This function implements the Arrhenius equation to adjust measured rate constants to other temperatures. [1] @@ -147,7 +147,7 @@ def adjust_temp_arrhenius( .. [1] http://chemwiki.ucdavis.edu/Physical_Chemistry/Kinetics/Reaction_Rates/Temperature_Dependence_of_Reaction_Rates/Arrhenius_Equation TODO - add better reference - Examples + Examples: -------- >>> adjust_temp_arrhenius(7,900*unit('kJ/mol'),37*unit('degC'),97*unit('degC')) #doctest: +ELLIPSIS 1.8867225...e-24 @@ -182,12 +182,12 @@ def alpha(n, pH, pKa_list): The pKa values (negative log of equilibrium constants) for the acid of interest. There must be a minimum of n pKa values in the list. - Returns + Returns: ------- float The fraction of total acid present in the specified form. - Notes + Notes: ----- The acid-base distribution coefficient is calculated as follows:[1] @@ -199,7 +199,7 @@ def alpha(n, pH, pKa_list): .. [1] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 127-130. Wiley Interscience, 1996. - Examples + Examples: -------- >>> alpha(1,8,[4.7]) #doctest: +ELLIPSIS 0.999... diff --git a/src/pyEQL/functions.py b/src/pyEQL/functions.py index 05a68444..9f3da400 100644 --- a/src/pyEQL/functions.py +++ b/src/pyEQL/functions.py @@ -1,5 +1,5 @@ """ -pyEQL functions that take Solution objects as inputs or return Solution objects +pyEQL functions that take Solution objects as inputs or return Solution objects. :copyright: 2013-2023 by Ryan S. Kingsbury :license: LGPL, see LICENSE for more details. @@ -12,8 +12,6 @@ import pyEQL # the pint unit registry -# import the parameters database -from pyEQL import paramsDB as db from pyEQL import unit from pyEQL.logging_system import logger @@ -27,15 +25,14 @@ def gibbs_mix(Solution1, Solution2): Solution1, Solution2 : Solution objects The two solutions to be mixed. - Returns + Returns: ------- Quantity The change in Gibbs energy associated with complete mixing of the Solutions, in Joules. - Notes + Notes: ----- - The Gibbs energy of mixing is calculated as follows: [#]_ .. math:: @@ -49,13 +46,12 @@ def gibbs_mix(Solution1, Solution2): so a simple salt dissolved in water is a three component solution (cation, anion, and water). - References + References: ---------- - .. [#] Koga, Yoshikata, 2007. *Solution Thermodynamics and its Application to Aqueous Solutions: A differential approach.* Elsevier, 2007, pp. 23-37. - Examples + Examples: -------- """ @@ -77,22 +73,21 @@ def gibbs_mix(Solution1, Solution2): def entropy_mix(Solution1, Solution2): r""" - Return the ideal mixing entropy associated with mixing two solutions + Return the ideal mixing entropy associated with mixing two solutions. Parameters ---------- Solution1, Solution2 : Solution objects The two solutions to be mixed. - Returns + Returns: ------- Quantity The ideal mixing entropy associated with complete mixing of the Solutions, in Joules. - Notes + Notes: ----- - The ideal entropy of mixing is calculated as follows:[#]_ .. math:: @@ -106,13 +101,12 @@ def entropy_mix(Solution1, Solution2): so a simple salt dissolved in water is a three component solution (cation, anion, and water). - References + References: ---------- - .. [#] Koga, Yoshikata, 2007. *Solution Thermodynamics and its Application to Aqueous Solutions: A differential approach.* Elsevier, 2007, pp. 23-37. - Examples + Examples: -------- """ @@ -136,7 +130,7 @@ def entropy_mix(Solution1, Solution2): def donnan_eql(solution, fixed_charge): """ - Return a solution object in equilibrium with fixed_charge + Return a solution object in equilibrium with fixed_charge. Parameters ---------- @@ -147,15 +141,14 @@ def donnan_eql(solution, fixed_charge): String representing the concentration of fixed charges, including sign. May be specified in mol/L or mol/kg units. e.g. '1 mol/kg' - Returns + Returns: ------- Solution A solution that has established Donnan equilibrium with the external (input) Solution - Notes + Notes: ----- - The general equation representing the equilibrium between an external electrolyte solution and an ion-exchange medium containing fixed charges is:[#]_ @@ -186,18 +179,18 @@ def donnan_eql(solution, fixed_charge): NOTE that this treatment is only capable of equilibrating a single salt. This salt is identified by the get_salt() method. - References + References: ---------- - .. [#] Strathmann, Heiner, ed. *Membrane Science and Technology* vol. 9, 2004. \ Chapter 2, p. 51. http://dx.doi.org/10.1016/S0927-5193(04)80033-0 - Examples + Examples: -------- - TODO - See Also + Todo: + + See Also: -------- get_salt() @@ -219,16 +212,15 @@ def donnan_eql(solution, fixed_charge): # get the partial molar volume for the salt, or calculate it from the ions # TODO - consider how to incorporate pitzer parameters - if db.has_parameter(salt.formula, "partial_molar_volume"): - item = db.get_parameter(salt.formula, "partial_molar_volume") - molar_volume = item.get_value() - elif db.has_parameter(salt.cation, "partial_molar_volume") and db.has_parameter(salt.anion, "partial_molar_volume"): - cation_vol = solution.get_solute(salt.cation).get_parameter("partial_molar_volume") - anion_vol = solution.get_solute(salt.anion).get_parameter("partial_molar_volume") - molar_volume = cation_vol + anion_vol - else: - logger.error("Required partial molar volume information not available. Aborting.") - return None + molar_volume = solution.get_property(salt.formula, "size.molar_volume") + if molar_volume is None: + cation_vol = solution.get_property(salt.cation, "size.molar_volume") + anion_vol = solution.get_property(salt.anion, "size.molar_volume") + if cation_vol is not None and anion_vol is not None: + molar_volume = cation_vol + anion_vol + else: + logger.error("Required partial molar volume information not available. Aborting.") + return None # initialize the equilibrated solution - start with a direct copy of the # input / external solution @@ -246,7 +238,7 @@ def donnan_eql(solution, fixed_charge): exp_term = (molar_volume / (unit.R * solution.temperature * z_cation * nu_cation)).to("1/Pa").magnitude def donnan_solve(x): - """Where x is the magnitude of co-ion concentration""" + """Where x is the magnitude of co-ion concentration.""" # solve for the counter-ion concentration by enforcing electroneutrality # using only floats / ints here instead of quantities helps performance if fixed_charge.magnitude >= 0: @@ -302,7 +294,7 @@ def donnan_solve(x): def mix(Solution1, Solution2): """ - Mix two solutions together + Mix two solutions together. Returns a new Solution object that results from the mixing of Solution1 and Solution2 @@ -312,7 +304,7 @@ def mix(Solution1, Solution2): Solution1, Solution2 : Solution objects The two solutions to be mixed. - Returns + Returns: ------- Solution A Solution object representing the mixed solution. @@ -387,12 +379,12 @@ def autogenerate(solution=""): Valid entries are 'seawater', 'rainwater', 'wastewater',and 'urine' - Returns + Returns: ------- Solution A pyEQL Solution object. - Notes + Notes: ----- The following sections explain the different solution options: @@ -404,7 +396,7 @@ def autogenerate(solution=""): - 'normal saline' or 'NS' - normal saline solution used in medicine [#]_ - 'Ringers lacatate' or 'RL' - Ringer's lactate solution used in medicine [#]_ - References + References: ---------- .. [#] Millero, Frank J. "The composition of Standard Seawater and the definition of the Reference-Composition Salinity Scale." *Deep-sea Research. Part I* 55(1), 2008, 50-72. @@ -417,7 +409,6 @@ def autogenerate(solution=""): .. [#] https://en.wikipedia.org/wiki/Ringer%27s_lactate_solution """ - if solution == "": temperature = "25 degC" pressure = "1 atm" diff --git a/src/pyEQL/logging_system.py b/src/pyEQL/logging_system.py index 6c506dc4..e289dcb4 100644 --- a/src/pyEQL/logging_system.py +++ b/src/pyEQL/logging_system.py @@ -1,5 +1,5 @@ # logging system -""" Create a logging system using Python's built-in module. +"""Create a logging system using Python's built-in module. Each module within pyEQL has its own logger, with a StreamHandler attached to it that directs formatted messages to standard output. This is intended to facilitate the use diff --git a/src/pyEQL/parameter.py b/src/pyEQL/parameter.py deleted file mode 100644 index 82fd05a7..00000000 --- a/src/pyEQL/parameter.py +++ /dev/null @@ -1,356 +0,0 @@ -""" -This module implements the Parameter() class, which is used to store -values, units, uncertainties, and reference data for various quantities -used throughout pyEQL. - -:copyright: 2013-2023 by Ryan S. Kingsbury -:license: LGPL, see LICENSE for more details. - -""" -from pyEQL import unit -from pyEQL.logging_system import logger - - -class Parameter: - """ - Class for storing and retrieving measured parameter values together with their - units, context, and reference information. - - Some pyEQL functions search for specific parameter names, such as: - diffusion_coefficient - - - - """ - - def __init__(self, name, magnitude, units="", **kwargs): - """ - Parameters - ---------- - name : str - A short name (akin to a variable name) for the parameter - - magnitude : float, int, str, tuple or list of floats, ints, or strs - The value of the parameter. In most cases this will only be a single numerical value. - However, in some cases it may be desirable to store a group of parameters (such as coefficients - for an equation) together in a tuple or list. - - Numeric values can be input as strings (or lists of strings) and they will be converted to - floats. - - Non-numeric values are permissible as well. When specifying non-numeric values, the units - argument must either be 'dimensionless' or left blank. - - Lists of non-numeric strings are not permitted. - - units : str, optional - A string representing the units of measure for the parameter value - given in 'magnitude.' See the pint documentation for proper syntax. In general - common abbreviations or unit names can be used, but pythonic math syntax - must be followed. e.g. 'meters ** 2 / second' and 'm **2 /s' are valid but - 'm2/s' is not. - - If a parameter has no units, leave blank or enter 'dimensionless' - - Note that if a parameter DOES have units but they are not specified, all - calculations involving this parameter will return incorrect units. - - Optional Keyword Arguments - -------------------------- - reference : str, optional - A string containing reference information documenting the source of - the parameter. - uncertainty : tuple of floats or ints, optional - The uncertainty of the parameter value as a percentage (0-100). If only one value is supplied in the tuple, - the same uncertainty will be used for positive and negative. If two values are supplied, the first - is the positive uncertainty and the second is the negative. - uncertainty_type: str, optional - A string specifying different ways of measuring uncertainty. - temperature : str, optional - The temperature at which 'magnitude' was measured in degrees Celsius. - Specify the temperature as a string containing the magnitude and - a unit, e.g. '25 degC', '32 degF', '298 kelvin', and '500 degR' - pressure : str, optional - The pressure at which 'magnitude' was measured in Pascals - Specify the pressure as a string containing the magnitude and a - unit. e.g. '101 kPa'. - Typical valid units are 'Pa', 'atm', or 'torr'. - ionic_strength : str, optional - The ionic strength of the solution in which 'magnitude' was measured. Specify - the ionic strength as a string containing the magnitude and a unit. e.g. '2 mol/kg' - description : str, optional - A string contiaining a longer name describing the parameter. For example - 'Diffusion Coefficient' or 'Hydrated Ionic Radius' - comments : str, optional - A string containing additional notes pertaining to the context, - conditions, or assumptions that may restrict the use of 'value' - - Notes - ----- - In general, parameter values are assumed to be entered in fundamental - SI units (m, kg, s, etc.). The 'units' field is required to call attention - to this fact and provide a levelof error-checking in calculations involving - the parameter. - - Examples - -------- - # TODO fix this example - >>> sodium_diffusion = Parameter('diffusion coefficient',(1.334e-9,),'m2/s','CRC Handbook of Chemistry and Physics, 92nd Ed., pp. 5-77 to 5-79',(),25,101325,0) - >>> print(sodium_diffusion) - Parameter diffusion coefficient - - ------------------------------------------- - Value: (1.334e-09,) m2/s at 25 degrees C. - Notes: - Reference: CRC Handbook of Chemistry and Physics, 92nd Ed., pp. 5-77 to 5-79 - - """ - self.name = name - use_units = "" - # turn numeric parameters into quantities with associated units - # if units were specified as 'None', convert into something pint will understand - if units == "None" or units == "none" or units == "" or units == "dimensionless": - use_units = "dimensionless" - else: - use_units = units - - # see if the input value is a list or tuple. If so, create a list of - # quantities (including units), and convert the list to a tuple - if isinstance(magnitude, (tuple, list)): - # check whether each element is a number - temp_list = [] - for item in magnitude: - try: - temp_list.append(float(item) * unit(use_units)) - except ValueError: - print("Value Error on %s" % item) - # Throw an error if units are assigned to a non-numeric parameter - if use_units != "dimensionless": - logger.error( - "A non-numeric parameter cannot have units, but units of %s were specified" % units - ) - temp_list.append(item) - - # convert the resulting list into a tuple - self.value = tuple(temp_list) - - # if the input is a single item, try to convert it to a number. If that - # doesn't work, it must be a str and will be passed on as-is - else: - try: - self.value = float(magnitude) * unit(use_units) - except ValueError: - # Throw an error if units are assigned to a non-numeric parameter - if use_units != "dimensionless": - logger.error("A non-numeric parameter cannot have units, but units of %s were specified" % units) - - self.value = magnitude - - # process optional keyword arguments - reference conditions - self.base_temperature = "Not specified" - self.base_pressure = "Not specified" - self.base_ionic_strength = "Not specified" - - if "temperature" in kwargs and kwargs["temperature"] != "": - self.temperature_set = True - self.base_temperature = unit(kwargs["temperature"]) - if "pressure" in kwargs and kwargs["pressure"] != "": - self.pressure_set = True - self.base_pressure = unit(kwargs["pressure"]) - if "ionic_strength" in kwargs and kwargs["ionic_strength"] != "": - self.ionic_strength_set = True - self.base_ionic_strength = unit(kwargs["ionic_strength"]) - - # process optional keyword arguments - descriptive and reference - self.reference = "Not specified" - self.description = "" - self.comment = "" - - if "reference" in kwargs: - self.reference = kwargs["reference"] - if "description" in kwargs: - self.description = kwargs["description"] - if "comment" in kwargs: - self.comment = kwargs["comment"] - - # process optional keyword arguments - uncertanty - # TODO - uncertainty functions / parameters - - # process optional keyword arguments - temperature adjustment - # TODO - temperature adjustment functions / parameters - - def get_name(self): - """ - Return the name of the parameter. - - Parameters - ---------- - None - - Returns - ------- - str - The name of the parameter - """ - return self.name - - def get_value(self, temperature=None, pressure=None, ionic_strength=None): - """ - Return the value of a parameter at the specified conditions. - - Parameters - ---------- - temperature : str, optional - The temperature at which 'magnitude' was measured in degrees Celsius. - Specify the temperature as a string containing the magnitude and - a unit, e.g. '25 degC', '32 degF', '298 kelvin', and '500 degR' - pressure : str, optional - The pressure at which 'magnitude' was measured in Pascals - Specify the pressure as a string containing the magnitude and a - unit. e.g. '101 kPa'. - Typical valid units are 'Pa', 'atm', or 'torr'. - ionic_strength : str, optional - The ionic strength of the solution in which 'magnitude' was measured. Specify - the ionic strength as a string containing the magnitude and a unit. e.g. '2 mol/kg' - - Returns - ------- - Quantity - The value of the parameter at the specified conditions. - - """ - # if the user does not specify conditions, return the value at base_temperature, - # base_pressure, and/or base_ionic_strength - if temperature is None: - temperature = self.base_temperature - logger.info( - "Temperature not specified for " + str(self.name) + ". Returning value at " + str(temperature) + "." - ) - else: - temperature = unit(temperature) - if pressure is None: - pressure = self.base_pressure - logger.info("Pressure not specified for " + str(self.name) + ". Returning value at " + str(pressure) + ".") - else: - pressure = unit(pressure) - if ionic_strength is None: - ionic_strength = self.base_ionic_strength - logger.info( - "Ionic Strength not specified for " - + str(self.name) - + ". Returning value at " - + str(ionic_strength) - + "." - ) - else: - ionic_strength = unit(ionic_strength) - - # compare requested conditions with base conditions - if temperature != self.base_temperature: - # TODO- implement temperature correction - logger.warning( - "Requested temperature for " - + str(self.name) - + " (" - + str(temperature) - + ") differs from measurement conditions." - + "Returning value at " - + str(self.base_temperature) - ) - - if pressure != self.base_pressure: - # TODO - implement pressure correction - logger.warning( - "Requested pressure for " - + str(self.name) - + " (" - + str(pressure) - + ") differs from measurement conditions." - + "Returning value at " - + str(self.base_pressure) - ) - - if ionic_strength != self.base_ionic_strength: - logger.warning( - "Requested ionic strength for " - + str(self.name) - + " (" - + str(ionic_strength) - + ") differs from measurement conditions." - + "Returning value at " - + str(self.base_ionic_strength) - ) - - return self.value - - def get_magnitude(self, temperature=None, pressure=None, ionic_strength=None): - """ - Return the magnitude of a parameter at the specified conditions. - - Parameters - ---------- - temperature : str, optional - The temperature at which 'magnitude' was measured in degrees Celsius. - Specify the temperature as a string containing the magnitude and - a unit, e.g. '25 degC', '32 degF', '298 kelvin', and '500 degR' - pressure : str, optional - The pressure at which 'magnitude' was measured in Pascals - Specify the pressure as a string containing the magnitude and a - unit. e.g. '101 kPa'. - Typical valid units are 'Pa', 'atm', or 'torr'. - ionic_strength : str, optional - The ionic strength of the solution in which 'magnitude' was measured. Specify - the ionic strength as a string containing the magnitude and a unit. e.g. '2 mol/kg' - - Returns - ------- - Number - The magnitude of the parameter at the specified conditions. - - """ - return self.get_value(temperature, pressure, ionic_strength).magnitude - - def get_units(self): - """ - Return the units of a parameter - """ - return self.get_value().units - - def get_dimensions(self): - """ - Return the dimensions of the parameter. - """ - return self.get_value().dimensionality - - def __str__(self): - """ - Set the output of the print() statement for a parameter value - """ - return ( - "\n" - + "----------------------------------------------------------------------------" - + "\n" - + "Parameter " - + str(self.name) - + "\n\n" - + str(self.description) - + "\n" - "Value: " - + str(self.get_value()) - + "\n" - + "Conditions (T,P,Ionic Strength): " - + str(self.base_temperature) - + ", " - + str(self.base_pressure) - + ", " - + str(self.base_ionic_strength) - + "\n" - + "Notes: " - + str(self.comment) - + "\n" - + "Reference: " - + str(self.reference) - + "\n" - + "--------------------------------------------------------------------------------------" - + "\n" - ) diff --git a/src/pyEQL/salt_ion_match.py b/src/pyEQL/salt_ion_match.py index abb07c25..135e683a 100644 --- a/src/pyEQL/salt_ion_match.py +++ b/src/pyEQL/salt_ion_match.py @@ -1,5 +1,5 @@ """ -pyEQL salt matching library +pyEQL salt matching library. This file contains functions that allow a pyEQL Solution object composed of individual species (usually ions) to be mapped to a solution of one or more @@ -16,9 +16,7 @@ class Salt: - """ - Class to represent a salt. - """ + """Class to represent a salt.""" def __init__(self, cation, anion): self.cation = cation @@ -88,7 +86,7 @@ def __init__(self, cation, anion): self.formula = salt_formula def get_effective_molality(self, ionic_strength): - """Calculate the effective molality according to [#]_ + """Calculate the effective molality according to [#]_. .. math:: 2 I \\over (\\nu_+ z_+^2 + \\nu_- z_- ^2) @@ -97,11 +95,11 @@ def get_effective_molality(self, ionic_strength): ionic_strength: Quantity The ionic strength of the parent solution, mol/kg - Returns + Returns: ------- Quantity: the effective molality of the salt in the parent solution - References + References: ---------- .. [#] Mistry, K. H.; Hunter, H. a.; Lienhard V, J. H. Effect of composition and nonideal solution behavior on desalination calculations @@ -135,12 +133,8 @@ def _sort_components(Solution, type="all"): # populate a list with component names for item in Solution.components: - if type == "all": - formula_list.append(item) - elif type == "cations": - if Solution.get_solute(item).charge > 0: - formula_list.append(item) - elif type == "anions" and Solution.get_solute(item).charge < 0: + z = Solution.get_property(item, "charge") + if type == "all" or (type == "cations" and z > 0) or (type == "anions" and z < 0): formula_list.append(item) # populate a dictionary with formula:concentration pairs @@ -156,7 +150,7 @@ def identify_salt(Solution): Analyze the components of a solution and identify the salt that most closely approximates it. (e.g., if a solution contains 0.5 mol/kg of Na+ and Cl-, plus traces of H+ - and OH-, the matched salt is 0.5 mol/kg NaCl) + and OH-, the matched salt is 0.5 mol/kg NaCl). Create a Salt object for this salt. @@ -201,7 +195,8 @@ def generate_salt_list(Solution, unit="mol/kg"): Returns: ------- dict - A dictionary of Salt objects, keyed to the formula of the salt. + A dictionary of Salt objects, where Salt objects are the keys and + the amounts are the values. """ salt_list = {} @@ -278,7 +273,7 @@ def generate_salt_list(Solution, unit="mol/kg"): def _trim_formal_charge(formula): """ - remove the formal charge from a chemical formula + remove the formal charge from a chemical formula. Examples: -------- diff --git a/src/pyEQL/solute.py b/src/pyEQL/solute.py index f0bfe6ae..527ac676 100644 --- a/src/pyEQL/solute.py +++ b/src/pyEQL/solute.py @@ -1,5 +1,5 @@ """ -pyEQL Solute class +pyEQL Solute class. This file contains functions and methods for managing properties of individual solutes. The Solute class contains methods for accessing @@ -11,15 +11,37 @@ :license: LGPL, see LICENSE for more details. """ -from dataclasses import dataclass +from dataclasses import asdict, dataclass, field +from typing import Literal, Optional -from pint import Quantity +import numpy as np +from pymatgen.core.ion import Ion -# import the parameters database -# the pint unit registry -from pyEQL import paramsDB as db -from pyEQL import unit -from pyEQL.logging_system import logger + +@dataclass +class Datum: + """Document containing data for a single computed or experimental property.""" + + value: str + reference: Optional[str] = None + data_type: Literal["computed", "experimental", "fitted", "unknown"] = "unknown" + + @property + def magnitude(self): + return float(self.value.split(" ")[0]) + + @property + def unit(self): + return self.value.split(" ")[-1] + + @property + def uncertainty(self): + if len(self.value.split(" ")) > 3: + return float(self.value.split(" ")[2]) + return np.nan + + def as_dict(self): + return dict(asdict(self).items()) @dataclass @@ -32,113 +54,79 @@ class Solute: formula : str Chemical formula for the solute. Charged species must contain a + or - and (for polyvalent solutes) a number representing the net charge (e.g. 'SO4-2'). - amount : str - The amount of substance in the specified unit system. The string should contain both a quantity and - a pint-compatible representation of a unit. e.g. '5 mol/kg' or '0.1 g/L' - volume : pint Quantity - The volume of the solution - solvent_mass : pint Quantity - The mass of solvent in the parent solution. """ formula: str - amount: str - volume: Quantity - solvent_mass: Quantity - - def __init__(self, formula, amount, volume, solvent_mass): - # import the chemical formula interpreter module - import pyEQL.chemical_formula as chem - - # check that 'formula' is a valid chemical formula - if not chem.is_valid_formula: - logger.error("Invalid chemical formula specified.") - return - self.formula = formula - - # set molecular weight - self.mw = chem.get_molecular_weight(formula) * unit("g/mol") - - # set formal charge - self.charge = chem.get_formal_charge(formula) - - # translate the 'amount' string into a pint Quantity - quantity = unit(amount) - - self.moles = quantity.to("moles", "chem", mw=self.mw, volume=volume, solvent_mass=solvent_mass) - - # trigger the function that checks whether parameters already exist for this species, and if not, - # searches the database files and creates them - db.search_parameters(self.formula) - - def get_parameter(self, parameter, temperature=None, pressure=None, ionic_strength=None): - """ - Return the value of the parameter named 'parameter' - - """ - # Search for this solute in the database of parameters - - # TODO - handle the case where multiple parameters with same name exist. Need function - # to compare specified conditions and choose the most appropriate parameter - param = db.get_parameter(self.formula, parameter) - - return param.get_value(temperature, pressure, ionic_strength) - - def add_parameter(self, name, magnitude, units="", **kwargs): - """ - Add a parameter to the parameters database for a solute - - See pyEQL.parameters documentation for a description of the arguments - - """ - import pyEQL.parameter as pm - - newparam = pm.Parameter(name, magnitude, units, **kwargs) - db.add_parameter(self.formula, newparam) - - def get_moles(self): - """ - Return the moles of solute in the solution - - Parameters - ---------- - None - - Returns - ------- - Quantity - The number of moles of solute - - """ - return self.moles - - def add_moles(self, amount, volume, solvent_mass): - """ - Increase or decrease the amount of a substance present in the solution - - Parameters - ---------- - amount: str quantity - Amount of substance to add. Must be in mass or substance units. - Negative values indicate subtraction of material. - + charge: int + molecular_weight: str + elements: list + chemsys: str + pmg_ion: Ion + formula_html: str + formula_latex: str + formula_hill: str + formula_pretty: str + oxi_state_guesses: tuple + n_atoms: int + n_elements: int + size: dict = field( + default_factory=lambda: { + "radius_ionic": None, + "radius_hydrated": None, + "radius_vdw": None, + "molar_volume": None, + } + ) + thermo: dict = field(default_factory=lambda: {"ΔG_hydration": None, "ΔG_formation": None}) + transport: dict = field(default_factory=lambda: {"diffusion_coefficient": None}) + model_parameters: dict = field( + default_factory=lambda: { + "activity_pitzer": {"Beta0": None, "Beta1": None, "Beta2": None, "Cphi": None, "Max_C": None}, + "molar_volume_pitzer": { + "Beta0": None, + "Beta1": None, + "Beta2": None, + "Cphi": None, + "V_o": None, + "Max_C": None, + }, + "viscosity_jones_dole": {"B": None}, + } + ) + + @classmethod + def from_formula(cls, formula: str): """ - quantity = unit(amount) - self.moles += quantity.to("moles", "chem", mw=self.mw, volume=volume, solvent_mass=solvent_mass) - - def set_moles(self, amount, volume, solvent_mass): + Create an Ion document from a chemical formula. The formula is passed to + pymatgen.core.Ion.from_formula() and used to populate the basic chemical + informatics fields (e.g., formula, charge, molecular weight, elements, etc.) + of the IonDoc. """ - Set the amount of a substance present in the solution - - Parameters - ---------- - amount: str quantity - Desired amount of substance. Must be greater than or equal to - zero and given in mass or substance units. + pmg_ion = Ion.from_formula(formula) + f = pmg_ion.reduced_formula + charge = int(pmg_ion.charge) + els = pmg_ion.elements + mw = f"{float(pmg_ion.weight)} g/mol" # weight is a FloatWithUnit + chemsys = pmg_ion.chemical_system + + return cls( + f, + charge=charge, + molecular_weight=mw, + elements=els, + chemsys=chemsys, + pmg_ion=pmg_ion, + formula_html=pmg_ion.to_html_string(), + formula_latex=pmg_ion.to_latex_string(), + formula_hill=pmg_ion.hill_formula, + formula_pretty=pmg_ion.to_pretty_string(), + oxi_state_guesses=pmg_ion.oxi_state_guesses(), + n_atoms=int(pmg_ion.num_atoms), + n_elements=len(els), + ) - """ - quantity = unit(amount) - self.moles = quantity.to("moles", "chem", mw=self.mw, volume=volume, solvent_mass=solvent_mass) + def as_dict(self): + return dict(asdict(self).items()) # set output of the print() statement def __str__(self): diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index a715f158..ef25de11 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -1,5 +1,5 @@ """ -pyEQL Solution Class +pyEQL Solution Class. :copyright: 2013-2023 by Ryan S. Kingsbury :license: LGPL, see LICENSE for more details. @@ -9,18 +9,15 @@ # import libraries for scientific functions import math from functools import lru_cache +from pathlib import Path from typing import Dict, List, Literal, Optional, Union from iapws import IAPWS95 +from maggma.stores import JSONStore, Store from monty.dev import deprecated from pint import DimensionalityError, Quantity +from pymatgen.core.ion import Ion -# internal pyEQL imports -import pyEQL.solute as sol - -# import the parameters database -# the pint unit registry -from pyEQL import paramsDB as db from pyEQL import unit from pyEQL.engines import EOS, IdealEOS, NativeEOS @@ -44,6 +41,7 @@ def __init__( pH: float = 7, pE: float = 8.5, engine: Literal["native", "ideal"] = "native", + database: Optional[Union[str, Path, Store]] = None, **kwargs, ): """ @@ -78,6 +76,8 @@ def __init__( higher values = more oxidizing. At pH 7, water is stable between approximately -7 to +14. The default value corresponds to a pE value typical of natural waters in equilibrium with the atmosphere. + database: path to a .json file (str or Path) or maggma Store instance that + contains serialized SoluteDocs. `None` (default) will use the built-in pyEQL database. Examples: >>> s1 = pyEQL.Solution([['Na+','1 mol/L'],['Cl-','1 mol/L']],temperature='20 degC',volume='500 mL') @@ -86,9 +86,6 @@ def __init__( ['H2O', 'Cl-', 'H+', 'OH-', 'Na+'] Volume: 0.5 l Density: 1.0383030844030992 kg/l - - See Also: - add_solute """ # create a logger attached to this class # self.logger = logging.getLogger(type(self).__name__) @@ -99,12 +96,12 @@ def __init__( # initialize the volume with a flag to distinguish user-specified volume if volume is not None: volume_set = True - self.volume = unit(volume).to("L") + self.volume = unit.Quantity(volume).to("L") else: volume_set = False - self.volume = unit("1 L") - self._temperature = unit(temperature) - self._pressure = unit(pressure) + self.volume = unit.Quantity("1 L") + self._temperature = unit.Quantity(temperature) + self._pressure = unit.Quantity(pressure) self.pE = pE # instantiate a water substance for property retrieval @@ -114,11 +111,30 @@ def __init__( ) # create an empty dictionary of components + # TODO - components should be come a dict of {formula: moles} where moles + # is the number of moles in the solution. Nothing else. self.components: dict = {} # initialize the volume recalculation flag self.volume_update_required = False + # connect to the desired property database + if not isinstance(database, Store): + if database is None: + from pkg_resources import resource_filename + + database_dir = resource_filename("pyEQL", "database") + json = Path(database_dir) / "pyeql_db.json" + else: + json = database if isinstance(database, str) else str(database) + db_store = JSONStore(json, key="formula") + logger.info(f"Created maggma JSONStore from .json file {database}") + else: + db_store = database + self.database = db_store + self.database.connect() + logger.info(f"Connected to property database {self.database!s}") + # set the equation of state engine # self.engine: Optional[EOS] = None if engine == "ideal": @@ -146,11 +162,9 @@ def __init__( else: self.solvent_name = "H2O" - # calculate the solvent (water) mass based on the density and the solution volume - self.add_solvent( - self.solvent_name, - str(self.volume.magnitude / 1000 * self.water_substance.rho * unit.Quantity("1 kg")), - ) + # calculate the moles of solvent (water) on the density and the solution volume + moles = self.volume / unit.Quantity("55.55 mol/L") + self.components["H2O"] = moles.magnitude # set the pH with H+ and OH- self.add_solute("H+", str(10 ** (-1 * pH)) + "mol/L") @@ -167,7 +181,7 @@ def __init__( raise ValueError("Solutes must be given as a list or dict!") def add_solute(self, formula, amount): - """Primary method for adding substances to a pyEQL solution + """Primary method for adding substances to a pyEQL solution. Parameters ---------- @@ -178,11 +192,10 @@ def add_solute(self, formula, amount): The amount of substance in the specified unit system. The string should contain both a quantity and a pint-compatible representation of a unit. e.g. '5 mol/kg' or '0.1 g/L' """ - # if units are given on a per-volume basis, # iteratively solve for the amount of solute that will preserve the # original volume and result in the desired concentration - if unit(amount).dimensionality in ( + if unit.Quantity(amount).dimensionality in ( "[substance]/[length]**3", "[mass]/[length]**3", ): @@ -190,8 +203,10 @@ def add_solute(self, formula, amount): orig_volume = self.get_volume() # add the new solute - new_solute = sol.Solute(formula, amount, self.get_volume(), self.get_solvent_mass()) - self.components.update({new_solute.formula: new_solute}) + quantity = unit.Quantity(amount) + mw = self.get_property(formula, "molecular_weight") # returns a quantity + target_mol = quantity.to("moles", "chem", mw=mw, volume=self.volume, solvent_mass=self.get_solvent_mass()) + self.components[formula] = target_mol.to("moles").magnitude # calculate the volume occupied by all the solutes solute_vol = self._get_solute_volume() @@ -201,50 +216,59 @@ def add_solute(self, formula, amount): # adjust the amount of solvent # density is returned in kg/m3 = g/L - target_mass = target_vol.magnitude * self.water_substance.rho * unit.Quantity("1 g") - mw = self.get_solvent().mw - target_mol = target_mass / mw - self.get_solvent().moles = target_mol + target_mass = target_vol.to("L").magnitude * self.water_substance.rho * unit.Quantity("1 g") + # mw = unit.Quantity(self.get_property(self.solvent_name, "molecular_weight")) + mw = self.get_property(self.solvent_name, "molecular_weight") + if mw is None: + raise ValueError( + f"Molecular weight for solvent {self.solvent_name} not found in database. This is required to proceed." + ) + target_mol = target_mass.to("g") / mw.to("g/mol") + self.components[self.solvent_name] = target_mol.magnitude else: # add the new solute - new_solute = sol.Solute(formula, amount, self.get_volume(), self.get_solvent_mass()) - self.components.update({new_solute.formula: new_solute}) + # new_solute = sol.Solute(formula, amount, self.get_volume(), self.get_solvent_mass()) + # self.components.update({new_solute.formula: new_solute}) + + quantity = unit.Quantity(amount) + mw = unit.Quantity(self.get_property(formula, "molecular_weight")) + target_mol = quantity.to("moles", "chem", mw=mw, volume=self.volume, solvent_mass=self.get_solvent_mass()) + self.components[formula] = target_mol.to("moles").magnitude # update the volume to account for the space occupied by all the solutes # make sure that there is still solvent present in the first place - if self.get_solvent_mass() <= unit("0 kg"): + if self.get_solvent_mass() <= unit.Quantity("0 kg"): logger.error("All solvent has been depleted from the solution") return # set the volume recalculation flag self.volume_update_required = True + # TODO - deprecate this method. Solvent should be added to the dict like anything else + # and solvent_name will track which component it is. def add_solvent(self, formula, amount): - """ - Same as add_solute but omits the need to pass solvent mass to pint - """ - new_solvent = sol.Solute(formula, amount, self.get_volume(), amount) - self.components.update({new_solvent.formula: new_solvent}) + """Same as add_solute but omits the need to pass solvent mass to pint.""" + # new_solvent = sol.Solute(formula, amount, self.get_volume(), amount) + # self.components.update({new_solvent.formula: new_solvent}) - def get_solute(self, i): - """ - Return the specified solute object. + quantity = unit.Quantity(amount) + mw = unit.Quantity(self.get_property(formula, "molecular_weight")) + target_mol = quantity.to("moles", "chem", mw=mw, volume=self.volume, solvent_mass=self.get_solvent_mass()) + self.components[formula] = target_mol.to("moles").magnitude - """ + # TODO - deprecate this method in favor of direct dict access. + def get_solute(self, i): + """Return the specified solute object.""" return self.components[i] + # TODO - deprecate this in favor of direct attribute access def get_solvent(self): - """ - Return the solvent object. - - """ + """Return the solvent object.""" return self.components[self.solvent_name] @property def temperature(self) -> Quantity: - """ - Return the temperature of the solution in Kelvin. - """ + """Return the temperature of the solution in Kelvin.""" return self._temperature.to("K") @temperature.setter @@ -255,22 +279,18 @@ def temperature(self, temperature: str): Args: temperature: pint-compatible string, e.g. '25 degC' """ - self._temperature = unit(temperature) + self._temperature = unit.Quantity(temperature) # recalculate the volume self._update_volume() @property def pH(self) -> Quantity: - """ - Return the pH of the solution. - """ + """Return the pH of the solution.""" return self.p("H+", activity=True) @property def pressure(self) -> Quantity: - """ - Return the hydrostatic pressure of the solution in atm. - """ + """Return the hydrostatic pressure of the solution in atm.""" return self._pressure.to("atm") @pressure.setter @@ -281,7 +301,7 @@ def pressure(self, pressure: str): Args: pressure: pint-compatible string, e.g. '1.2 atmC' """ - self._pressure = unit(pressure) + self._pressure = unit.Quantity(pressure) # recalculate the volume self._update_volume() @@ -296,19 +316,18 @@ def get_solvent_mass(self): ---------- None - Returns + Returns: ------- Quantity: the mass of the solvent, in kg - See Also + See Also: -------- get_amount() """ # return the total mass (kg) of the solvent - solvent = self.get_solvent() - mw = solvent.mw + mw = self.get_property(self.solvent_name, "molecular_weight").to("kg/mol").magnitude - return solvent.moles.to("kg", "chem", mw=mw) + return self.components[self.solvent_name] * mw * unit.Quantity("1 kg") def get_volume(self): """ @@ -318,11 +337,10 @@ def get_volume(self): ---------- None - Returns + Returns: ------- Quantity: the volume of the solution, in L """ - # if the composition has changed, recalculate the volume first if self.volume_update_required is True: self._update_volume() @@ -332,14 +350,14 @@ def get_volume(self): def set_volume(self, volume): """Change the total solution volume to volume, while preserving - all component concentrations + all component concentrations. Parameters ---------- volume : str quantity Total volume of the solution, including the unit, e.g. '1 L' - Examples + Examples: --------- >>> mysol = Solution([['Na+','2 mol/L'],['Cl-','0.01 mol/L']],volume='500 mL') >>> print(mysol.get_volume()) @@ -354,14 +372,14 @@ def set_volume(self, volume): """ # figure out the factor to multiply the old concentrations by - scale_factor = unit(volume) / self.get_volume() + scale_factor = unit.Quantity(volume) / self.get_volume() # scale down the amount of all the solutes according to the factor - for item in self.components: - self.get_solute(item).moles = self.get_solute(item).moles * scale_factor + for solute, mol in self.components.items(): + self.components[solute] = mol * scale_factor # update the solution volume - self.volume = unit(volume) + self.volume = unit.Quantity(volume) @property def mass(self) -> Quantity: @@ -373,7 +391,7 @@ def mass(self) -> Quantity: ---------- None - Returns + Returns: ------- Quantity: the mass of the solution, in kg @@ -390,7 +408,7 @@ def density(self) -> Quantity: Density is calculated from the mass and volume each time this method is called. - Returns + Returns: ------- Quantity: The density of the solution. """ @@ -405,11 +423,11 @@ def dielectric_constant(self) -> Quantity: ---------- None - Returns + Returns: ------- Quantity: the dielectric constant of the solution, dimensionless. - Notes + Notes: ----- Implements the following equation as given by [#]_ @@ -419,7 +437,7 @@ def dielectric_constant(self) -> Quantity: is the mole fraction of the ion in solution. - References + References: ---------- .. [#] [1] A. Zuber, L. Cardozo-Filho, V.F. Cabral, R.F. Checoni, M. Castier, An empirical equation for the dielectric constant in aqueous and nonaqueous @@ -433,15 +451,16 @@ def dielectric_constant(self) -> Quantity: # ignore water if item != "H2O": # skip over solutes that don't have parameters - try: - fraction = self.get_amount(item, "fraction") - coefficient = self.get_solute(item).get_parameter("dielectric_parameter_water") + # try: + fraction = self.get_amount(item, "fraction") + coefficient = self.get_property(item, "model_parameters.dielectric_zuber") + if coefficient is not None: denominator += coefficient * fraction - except TypeError: - logger.warning("No dielectric parameters found for species %s." % item) - continue + # except TypeError: + # logger.warning("No dielectric parameters found for species %s." % item) + # continue - return di_water / denominator + return unit.Quantity(di_water / denominator, "dimensionless") # TODO - need tests for viscosity @property @@ -451,7 +470,7 @@ def viscosity_dynamic(self) -> Quantity: Calculated from the kinematic viscosity - See Also + See Also: -------- viscosity_kinematic """ @@ -470,7 +489,7 @@ def viscosity_dynamic(self) -> Quantity: # # skip over solutes that don't have parameters # try: # conc = self.get_amount(item,'mol/kg').magnitude - # coefficients= self.get_solute(item).get_parameter('jones_dole_viscosity') + # coefficients= self.get_property(item, 'jones_dole_viscosity') # viscosity_rel += coefficients[0] * conc ** 0.5 + coefficients[1] * conc + \ # coefficients[2] * conc ** 2 # except TypeError: @@ -483,7 +502,7 @@ def viscosity_kinematic(self): """ Return the kinematic viscosity of the solution. - Notes + Notes: ----- The calculation is based on a model derived from the Eyring equation and presented in [#]_ @@ -504,13 +523,13 @@ def viscosity_kinematic(self): The a and b fitting parameters for a variety of common salts are included in the database. - References + References: ---------- .. [#] Vásquez-Castillo, G.; Iglesias-Silva, G. a.; Hall, K. R. An extension of the McAllister model to correlate kinematic viscosity of electrolyte solutions. Fluid Phase Equilib. 2013, 358, 44-49. - See Also + See Also: -------- viscosity_dynamic """ @@ -518,19 +537,15 @@ def viscosity_kinematic(self): salt = self.get_salt() cation = salt.cation - # search the database for parameters for 'salt' - db.search_parameters(salt.formula) - a0 = a1 = b0 = b1 = 0 # retrieve the parameters for the delta G equations - if db.has_parameter(salt.formula, "erying_viscosity_coefficients"): - params = db.get_parameter(salt.formula, "erying_viscosity_coefficients") - - a0 = params.get_value()[0] - a1 = params.get_value()[1] - b0 = params.get_value()[2] - b1 = params.get_value()[3] + params = self.get_property(salt.formula, "model_parameters.viscosity_eyring") + if params is not None: + a0 = unit(params["a0"]["value"]).magnitude + a1 = unit(params["a1"]["value"]).magnitude + b0 = unit(params["b0"]["value"]).magnitude + b1 = unit(params["b1"]["value"]).magnitude else: # proceed with the coefficients equal to zero and log a warning logger.warning("Viscosity coefficients for %s not found. Viscosity will be approximate." % salt.formula) @@ -547,7 +562,7 @@ def viscosity_kinematic(self): MW = self.mass / (self.get_moles_solvent() + self.get_total_moles_solute()) # get the MW of water - MW_w = self.get_solvent().mw + MW_w = unit.Quantity(self.get_property(self.solvent_name, "molecular_weight")) # calculate the cation mole fraction x_cat = self.get_amount(cation, "fraction") @@ -555,7 +570,7 @@ def viscosity_kinematic(self): # calculate the kinematic viscosity nu = math.log(nu_w * MW_w / MW) + 15 * x_cat**2 + x_cat**3 * G_123 + 3 * x_cat * G_23 * (1 - 0.05 * x_cat) - return math.exp(nu) * unit("m**2 / s") + return math.exp(nu) * unit.Quantity("m**2 / s") # TODO - need tests of conductivity @property @@ -567,12 +582,12 @@ def conductivity(self): ---------- None - Returns + Returns: ------- Quantity The electrical conductivity of the solution in Siemens / meter. - Notes + Notes: ----- Conductivity is calculated by summing the molar conductivities of the respective solutes, but they are activity-corrected and adjusted using an empricial exponent. @@ -591,22 +606,22 @@ def conductivity(self): Note: PHREEQC uses the molal rather than molar concentration according to http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/phreeqc3-html/phreeqc3-43.htm - References + References: ---------- .. [#] https://www.aqion.de/site/electrical-conductivity .. [#] http://www.hydrochemistry.eu/exmpls/sc.html - See Also + See Also: -------- ionic_strength get_molar_conductivity() get_activity_coefficient() """ - EC = 0 * unit("S/m") + EC = 0 * unit.Quantity("S/m") for item in self.components: - z = abs(self.get_solute(item).charge) + z = abs(z=self.get_property(item, "charge")) # ignore uncharged species if z != 0: # determine the value of the exponent alpha @@ -615,12 +630,12 @@ def conductivity(self): else: alpha = self.ionic_strength.magnitude**0.5 / z - diffusion_coefficient = self.get_property(item, "diffusion_coefficient") + diffusion_coefficient = self.get_property(item, "transport.diffusion_coefficient") molar_cond = ( diffusion_coefficient * (unit.e * unit.N_A) ** 2 - * self.get_solute(item).charge ** 2 + * self.get_property(item, "charge") ** 2 / (unit.R * self.temperature) ) @@ -637,17 +652,17 @@ def ionic_strength(self) -> Quantity: Molal (mol/kg) scale concentrations are used for compatibility with the activity correction formulas. - Returns + Returns: ------- Quantity : The ionic strength of the parent solution, mol/kg. - See Also + See Also: -------- get_activity get_water_activity - Notes + Notes: ----- The ionic strength is calculated according to: @@ -655,7 +670,7 @@ def ionic_strength(self) -> Quantity: Where :math:`m_i` is the molal concentration and :math:`z_i` is the charge on species i. - Examples + Examples: -------- >>> s1 = pyEQL.Solution([['Na+','0.2 mol/kg'],['Cl-','0.2 mol/kg']]) >>> s1.ionic_strength @@ -667,7 +682,7 @@ def ionic_strength(self) -> Quantity: """ ionic_strength = 0 for solute in self.components: - ionic_strength += 0.5 * self.get_amount(solute, "mol/kg") * self.components[solute].charge ** 2 + ionic_strength += 0.5 * self.get_amount(solute, "mol/kg") * self.get_property(solute, "charge") ** 2 return ionic_strength @@ -680,12 +695,12 @@ def charge_balance(self) -> float: on the solution and SHOULD equal zero at all times, but due to numerical errors will usually have a small nonzero value. - Returns + Returns: ------- float : The charge balance of the solution, in equivalents. - Notes + Notes: ----- The charge balance is calculated according to: @@ -697,7 +712,7 @@ def charge_balance(self) -> float: charge_balance = 0 F = (unit.e * unit.N_A).magnitude for solute in self.components: - charge_balance += self.get_amount(solute, "mol").magnitude * self.components[solute].charge * F + charge_balance += self.get_amount(solute, "mol").magnitude * self.get_property(solute, "charge") * F return charge_balance @@ -705,14 +720,14 @@ def charge_balance(self) -> float: @property def alkalinity(self): """ - Return the alkalinity or acid neutralizing capacity of a solution + Return the alkalinity or acid neutralizing capacity of a solution. - Returns + Returns: ------- Quantity : The alkalinity of the solution in mg/L as CaCO3 - Notes + Notes: ----- The alkalinity is calculated according to: [#]_ @@ -722,13 +737,13 @@ def alkalinity(self): (i.e. ions that do not participate in acid-base reactions), and :math:`z_i` is their charge. In this method, the set of conservative cations is all Group I and Group II cations, and the conservative anions are all the anions of strong acids. - References + References: ---------- .. [#] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 165. Wiley Interscience, 1996. """ - alkalinity = 0 * unit("mol/L") - equiv_wt_CaCO3 = 100.09 / 2 * unit("g/mol") + alkalinity = 0 * unit.Quantity("mol/L") + equiv_wt_CaCO3 = 100.09 / 2 * unit.Quantity("g/mol") base_cations = [ "Li+", @@ -748,10 +763,10 @@ def alkalinity(self): for item in self.components: if item in base_cations: - z = self.get_solute(item).charge + z = self.get_property(item, "charge") alkalinity += self.get_amount(item, "mol/L") * z if item in acid_anions: - z = self.get_solute(item).charge + z = self.get_property(item, "charge") alkalinity -= self.get_amount(item, "mol/L") * z # convert the alkalinity to mg/L as CaCO3 @@ -772,17 +787,17 @@ def hardness(self): ---------- None - Returns + Returns: ------- Quantity The hardness of the solution in mg/L as CaCO3 """ - hardness = 0 * unit("mol/L") - equiv_wt_CaCO3 = 100.09 / 2 * unit("g/mol") + hardness = 0 * unit.Quantity("mol/L") + equiv_wt_CaCO3 = 100.09 / 2 * unit.Quantity("g/mol") for item in self.components: - z = self.get_solute(item).charge + z = self.get_property(item, "charge") if z > 1: hardness += z * self.get_amount(item, "mol/L") @@ -792,7 +807,7 @@ def hardness(self): @property def debye_length(self) -> Quantity: """ - Return the Debye length of a solution + Return the Debye length of a solution. Debye length is calculated as [#]_ @@ -809,23 +824,23 @@ def debye_length(self) -> Quantity: ---------- None - Returns + Returns: ------- Quantity The Debye length, in nanometers. - References + References: ---------- .. [#] https://en.wikipedia.org/wiki/Debye_length#Debye_length_in_an_electrolyte - See Also + See Also: -------- ionic_strength dielectric_constant """ # to preserve dimensionality, convert the ionic strength into mol/L units - ionic_strength = self.ionic_strength.magnitude * unit("mol/L") + ionic_strength = self.ionic_strength.magnitude * unit.Quantity("mol/L") dielectric_constant = self.dielectric_constant debye_length = ( @@ -841,7 +856,7 @@ def debye_length(self) -> Quantity: @property def bjerrum_length(self) -> Quantity: """ - Return the Bjerrum length of a solution + Return the Bjerrum length of a solution. Bjerrum length represents the distance at which electrostatic interactions between particles become comparable in magnitude @@ -859,22 +874,22 @@ def bjerrum_length(self) -> Quantity: ---------- None - Returns + Returns: ------- Quantity The Bjerrum length, in nanometers. - References + References: ---------- .. [#] https://en.wikipedia.org/wiki/Bjerrum_length - Examples + Examples: -------- >>> s1 = pyEQL.Solution() >>> s1.bjerrum_length - See Also + See Also: -------- dielectric_constant @@ -892,18 +907,18 @@ def get_osmotic_pressure(self): ---------- None - Returns + Returns: ------- Quantity The osmotic pressure of the solution relative to pure water in Pa - See Also + See Also: -------- get_water_activity get_osmotic_coefficient get_salt - Notes + Notes: ----- Osmotic pressure is calculated based on the water activity [#]_ [#]_ : @@ -914,13 +929,13 @@ def get_osmotic_pressure(self): activity. - References + References: ---------- .. [#] Sata, Toshikatsu. Ion Exchange Membranes: Preparation, Characterization, and Modification. Royal Society of Chemistry, 2004, p. 10. .. [#] http://en.wikipedia.org/wiki/Osmotic_pressure#Derivation_of_osmotic_pressure - Examples + Examples: -------- >>> s1=pyEQL.Solution() >>> s1.get_osmotic_pressure() @@ -931,7 +946,7 @@ def get_osmotic_pressure(self): """ # TODO - tie this into parameter() and solvent() objects - partial_molar_volume_water = 1.82e-5 * unit("m ** 3/mol") + partial_molar_volume_water = 1.82e-5 * unit.Quantity("m ** 3/mol") osmotic_pressure = ( -1 * unit.R * self.temperature / partial_molar_volume_water * math.log(self.get_water_activity()) @@ -957,15 +972,16 @@ def p(self, solute, activity=True): If False, the function will use the molar concentration rather than the activity to calculate p. Defaults to True. - Returns + Returns: ------- Quantity The negative log10 of the activity (or molar concentration if activity = False) of the solute. - Examples + Examples: -------- - TODO + + Todo: """ try: @@ -999,12 +1015,12 @@ def get_amount(self, solute, units): Use 'fraction' to return the mole fraction. Use '%' to return the mass percent - Returns + Returns: ------- The amount of the solute in question, in the specified units - See Also + See Also: -------- add_amount set_amount @@ -1017,13 +1033,12 @@ def get_amount(self, solute, units): """ # retrieve the number of moles of solute and its molecular weight try: - moles = self.get_solute(solute).moles - mw = self.get_solute(solute).mw + moles = unit.Quantity(self.components[solute], "mol") # if the solute is not present in the solution, we'll get a KeyError # In that case, the amount is zero except KeyError: try: - return 0 * unit(units) + return 0 * unit.Quantity(units) except DimensionalityError: logger.error("Unsupported unit specified for get_amount") return 0 @@ -1034,18 +1049,19 @@ def get_amount(self, solute, units): # function calls. if units == "fraction": return moles / (self.get_moles_solvent() + self.get_total_moles_solute()) + mw = unit.Quantity(self.get_property(solute, "molecular_weight")).to("g/mol") if units == "%": return moles.to("kg", "chem", mw=mw) / self.mass.to("kg") * 100 - if unit(units).dimensionality in ( + if unit.Quantity(units).dimensionality in ( "[substance]/[length]**3", "[mass]/[length]**3", ): return moles.to(units, "chem", mw=mw, volume=self.get_volume()) - if unit(units).dimensionality in ("[substance]/[mass]", "[mass]/[mass]"): + if unit.Quantity(units).dimensionality in ("[substance]/[mass]", "[mass]/[mass]"): return moles.to(units, "chem", mw=mw, solvent_mass=self.get_solvent_mass()) - if unit(units).dimensionality == "[mass]": + if unit.Quantity(units).dimensionality == "[mass]": return moles.to(units, "chem", mw=mw) - if unit(units).dimensionality == "[substance]": + if unit.Quantity(units).dimensionality == "[substance]": return moles.to(units) logger.error("Unsupported unit specified for get_amount") @@ -1063,23 +1079,23 @@ def get_total_amount(self, element, units): Units desired for the output. Examples of valid units are 'mol/L','mol/kg','mol', 'kg', and 'g/L' - Returns + Returns: ------- The total amount of the element in the solution, in the specified units - Notes + Notes: ----- There is currently no way to distinguish between different oxidation states of the same element (e.g. TOTFe(II) vs. TOTFe(III)). This is planned for a future release. (TODO) - See Also + See Also: -------- get_amount """ import pyEQL.chemical_formula as ch - TOT = 0 * unit(units) + TOT = 0 * unit.Quantity(units) # loop through all the solutes, process each one containing element for item in self.components: @@ -1090,14 +1106,14 @@ def get_total_amount(self, element, units): # convert the solute amount into the amount of element by # either the mole / mole or weight ratio - if unit(units).dimensionality in ( + if unit.Quantity(units).dimensionality in ( "[substance]", "[substance]/[length]**3", "[substance]/[mass]", ): TOT += amt * ch.get_element_mole_ratio(item, element) - elif unit(units).dimensionality in ( + elif unit.Quantity(units).dimensionality in ( "[mass]", "[mass]/[length]**3", "[mass]/[mass]", @@ -1122,20 +1138,14 @@ def add_amount(self, solute, amount): per-substance basis, then the solution volume is recalculated based on the new composition - Returns + Returns: ------- Nothing. The concentration of solute is modified. - - - See Also - -------- - Solute.add_moles() """ - # if units are given on a per-volume basis, # iteratively solve for the amount of solute that will preserve the # original volume and result in the desired concentration - if unit(amount).dimensionality in ( + if unit.Quantity(amount).dimensionality in ( "[substance]/[length]**3", "[mass]/[length]**3", ): @@ -1143,7 +1153,17 @@ def add_amount(self, solute, amount): orig_volume = self.get_volume() # change the amount of the solute present to match the desired amount - self.get_solute(solute).add_moles(amount, self.get_volume(), self.get_solvent_mass()) + self.components[solute] += ( + unit.Quantity(amount) + .to( + "moles", + "chem", + mw=unit.Quantity(self.get_property(solute, "molecular_weight")), + volume=self.volume, + solvent_mass=self.get_solvent_mass(), + ) + .magnitude + ) # set the amount to zero and log a warning if the desired amount # change would result in a negative concentration @@ -1163,13 +1183,24 @@ def add_amount(self, solute, amount): # volume in L, density in kg/m3 = g/L target_mass = target_vol.magnitude * self.water_substance.rho * unit.Quantity("1 g") - mw = self.get_solvent().mw + mw = unit.Quantity(self.get_property(self.solvent_name, "molecular_weight")) target_mol = target_mass / mw - self.get_solvent().moles = target_mol + self.components[self.solvent_name] = target_mol.magnitude + # self.get_solvent().moles = target_mol else: # change the amount of the solute present - self.get_solute(solute).add_moles(amount, self.get_volume(), self.get_solvent_mass()) + self.components[solute] += ( + unit.Quantity(amount) + .to( + "moles", + "chem", + mw=unit.Quantity(self.get_property(solute, "molecular_weight")), + volume=self.volume, + solvent_mass=self.get_solvent_mass(), + ) + .magnitude + ) # set the amount to zero and log a warning if the desired amount # change would result in a negative concentration @@ -1181,7 +1212,7 @@ def add_amount(self, solute, amount): # update the volume to account for the space occupied by all the solutes # make sure that there is still solvent present in the first place - if self.get_solvent_mass() <= unit("0 kg"): + if self.get_solvent_mass() <= unit.Quantity("0 kg"): logger.error("All solvent has been depleted from the solution") return @@ -1209,23 +1240,19 @@ def set_amount(self, solute, amount): other components are not altered, while the molar concentrations are modified. - Returns + Returns: ------- Nothing. The concentration of solute is modified. - - See Also - -------- - Solute.set_moles() """ # raise an error if a negative amount is specified - if unit(amount).magnitude < 0: + if unit.Quantity(amount).magnitude < 0: logger.error("Negative amount specified for solute %s. Concentration not changed." % solute) # if units are given on a per-volume basis, # iteratively solve for the amount of solute that will preserve the # original volume and result in the desired concentration - elif unit(amount).dimensionality in ( + elif unit.Quantity(amount).dimensionality in ( "[substance]/[length]**3", "[mass]/[length]**3", ): @@ -1233,7 +1260,17 @@ def set_amount(self, solute, amount): orig_volume = self.get_volume() # change the amount of the solute present to match the desired amount - self.get_solute(solute).set_moles(amount, self.get_volume(), self.get_solvent_mass()) + self.components[solute] = ( + unit.Quantity(amount) + .to( + "moles", + "chem", + mw=unit.Quantity(self.get_property(solute, "molecular_weight")), + volume=self.volume, + solvent_mass=self.get_solvent_mass(), + ) + .magnitude + ) # calculate the volume occupied by all the solutes solute_vol = self._get_solute_volume() @@ -1243,24 +1280,34 @@ def set_amount(self, solute, amount): # adjust the amount of solvent target_mass = target_vol.magnitude / 1000 * self.water_substance.rho * unit.Quantity("1 kg") - mw = self.get_solvent().mw + mw = self.get_property(self.solvent_name, "molecular_weight") target_mol = target_mass / mw - self.get_solvent().moles = target_mol + self.components[self.solvent_name] = target_mol.to("mol").magnitude else: # change the amount of the solute present - self.get_solute(solute).set_moles(amount, self.get_volume(), self.get_solvent_mass()) + self.components[solute] = ( + unit.Quantity(amount) + .to( + "moles", + "chem", + mw=unit.Quantity(self.get_property(solute, "molecular_weight")), + volume=self.volume, + solvent_mass=self.get_solvent_mass(), + ) + .magnitude + ) # update the volume to account for the space occupied by all the solutes # make sure that there is still solvent present in the first place - if self.get_solvent_mass() <= unit("0 kg"): + if self.get_solvent_mass() <= unit.Quantity("0 kg"): logger.error("All solvent has been depleted from the solution") return self._update_volume() def get_osmolarity(self, activity_correction=False): - """Return the osmolarity of the solution in Osm/L + """Return the osmolarity of the solution in Osm/L. Parameters ---------- @@ -1274,7 +1321,7 @@ def get_osmolarity(self, activity_correction=False): return factor * self.get_total_moles_solute() / self.get_volume().to("L") def get_osmolality(self, activity_correction=False): - """Return the osmolality of the solution in Osm/kg + """Return the osmolality of the solution in Osm/kg. Parameters ---------- @@ -1287,29 +1334,28 @@ def get_osmolality(self, activity_correction=False): factor = self.get_osmotic_coefficient() if activity_correction is True else 1 return factor * self.get_total_moles_solute() / self.get_solvent_mass().to("kg") - def get_total_moles_solute(self): - """Return the total moles of all solute in the solution""" + def get_total_moles_solute(self) -> Quantity: + """Return the total moles of all solute in the solution.""" tot_mol = 0 for item in self.components: if item != self.solvent_name: - tot_mol += self.components[item].moles - return tot_mol + tot_mol += self.components[item] + return unit.Quantity(tot_mol, "mol") - def get_moles_solvent(self): + def get_moles_solvent(self) -> Quantity: """ - Return the moles of solvent present in the solution + Return the moles of solvent present in the solution. Parameters ---------- None - Returns + Returns: ------- Quantity The moles of solvent in the solution. """ - return self.get_amount(self.solvent_name, "mol") def get_salt(self): @@ -1333,12 +1379,12 @@ def get_salt(self): ---------- None - Returns + Returns: ------- Salt Salt object containing information about the parent salt. - See Also + See Also: -------- get_activity get_activity_coefficient @@ -1347,7 +1393,7 @@ def get_salt(self): get_osmotic_pressure get_viscosity_kinematic - Examples + Examples: -------- >>> s1 = Solution([['Na+','0.5 mol/kg'],['Cl-','0.5 mol/kg']]) >>> s1.get_salt() @@ -1391,12 +1437,12 @@ def get_salt_list(self): ---------- None - Returns + Returns: ------- dict A dictionary of Salt objects, keyed to the salt formula - See Also + See Also: -------- get_activity get_activity_coefficient @@ -1434,14 +1480,14 @@ def get_activity_coefficient( """ # return unit activity coefficient if the concentration of the solute is zero if self.get_amount(solute, "mol").magnitude == 0: - return unit("1 dimensionless") + return unit.Quantity("1 dimensionless") try: # get the molal-scale activity coefficient from the EOS engine molal = self.engine.get_activity_coefficient(solution=self, solute=solute) except ValueError: logger.warning("Calculation unsuccessful. Returning unit activity coefficient.") - return unit("1 dimensionless") + return unit.Quantity("1 dimensionless") # if necessary, convert the activity coefficient to another scale, and return the result if scale == "molal": @@ -1453,7 +1499,7 @@ def get_activity_coefficient( "dimensionless" ) if scale == "rational": - return molal * (1 + unit("0.018 kg/mol") * self.get_total_moles_solute() / self.get_solvent_mass()) + return molal * (1 + unit.Quantity("0.018 kg/mol") * self.get_total_moles_solute() / self.get_solvent_mass()) logger.warning("Invalid scale argument. Returning molal-scale activity coefficient") return molal @@ -1479,23 +1525,23 @@ def get_activity( that is being used for activity calculations. This option is useful when modeling multicomponent solutions. False by default. - Returns + Returns: ------- The thermodynamic activity of the solute in question (dimensionless) - See Also + See Also: -------- get_activity_coefficient get_ionic_strength get_salt - Notes + Notes: ----- The thermodynamic activity depends on the concentration scale used [#]. By default, the ionic strength, activity coefficients, and activities are all calculated based on the molal (mol/kg) concentration scale. - References + References: ---------- .. [#] Robinson, R. A.; Stokes, R. H. Electrolyte Solutions: Second Revised Edition; Butterworths: London, 1968, p.32. @@ -1541,16 +1587,15 @@ def get_osmotic_coefficient(self, scale: Literal["molal", "molar", "rational"] = solvent = self.get_solvent().formula return ( -molal_phi - * unit("0.018 kg/mol") + * unit.Quantity("0.018 kg/mol") * self.get_total_moles_solute() / self.get_solvent_mass() / math.log(self.get_amount(solvent, "fraction")) ) if scale == "fugacity": - solvent = self.get_solvent().formula return math.exp( - -molal_phi * unit("0.018 kg/mol") * self.get_total_moles_solute() / self.get_solvent_mass() - - math.log(self.get_amount(solvent, "fraction")) + -molal_phi * unit.Quantity("0.018 kg/mol") * self.get_total_moles_solute() / self.get_solvent_mass() + - math.log(self.get_amount(self.solvent_name, "fraction")) ) logger.warning("Invalid scale argument. Returning molal-scale osmotic coefficient") @@ -1560,18 +1605,18 @@ def get_water_activity(self): """ Return the water activity. - Returns + Returns: ------- Quantity : The thermodynamic activity of water in the solution. - See Also + See Also: -------- get_osmotic_coefficient get_ionic_strength get_salt - Notes + Notes: ----- Water activity is related to the osmotic coefficient in a solution containing i solutes by: [#]_ @@ -1583,12 +1628,12 @@ def get_water_activity(self): If appropriate Pitzer model parameters are not available, the water activity is assumed equal to the mole fraction of water. - References + References: ---------- .. [#] Blandamer, Mike J., Engberts, Jan B. F. N., Gleeson, Peter T., Reis, Joao Carlos R., 2005. "Activity of water in aqueous systems: A frequently neglected property." *Chemical Society Review* 34, 440-458. - Examples + Examples: -------- >>> s1 = pyEQL.Solution([['Na+','0.3 mol/kg'],['Cl-','0.3 mol/kg']]) >>> s1.get_water_activity() @@ -1610,19 +1655,22 @@ def get_water_activity(self): logger.warning("Pitzer parameters not found. Water activity set equal to mole fraction") return self.get_amount("H2O", "fraction") - concentration_sum = unit("0 mol/kg") + concentration_sum = unit.Quantity("0 mol/kg") for item in self.components: if item == "H2O": pass else: + # TODO - use magnitude instead of quantity; add unit at end of loop concentration_sum += self.get_amount(item, "mol/kg") logger.info("Calculated water activity using osmotic coefficient") - return math.exp(-osmotic_coefficient * 0.018015 * unit("kg/mol") * concentration_sum) * unit("1 dimensionless") + return math.exp(-osmotic_coefficient * 0.018015 * unit.Quantity("kg/mol") * concentration_sum) * unit.Quantity( + "1 dimensionless" + ) def get_transport_number(self, solute, activity_correction=False): - """Calculate the transport number of the solute in the solution + """Calculate the transport number of the solute in the solution. Parameters ---------- @@ -1635,12 +1683,12 @@ def get_transport_number(self, solute, activity_correction=False): the same method used for solution conductivity. Defaults to False if omitted. - Returns + Returns: ------- float The transport number of `solute` - Notes + Notes: ----- Transport number is calculated according to [#]_ : @@ -1656,19 +1704,23 @@ def get_transport_number(self, solute, activity_correction=False): transport number is corrected with an activity factor. See the documentation for Solution.conductivity for an explanation of this correction. - References + References: ---------- .. [#] Geise, G. M.; Cassady, H. J.; Paul, D. R.; Logan, E.; Hickner, M. A. "Specific ion effects on membrane potential and the permselectivity of ion exchange membranes."" *Phys. Chem. Chem. Phys.* 2014, 16, 21673-21681. """ - denominator = 0 - numerator = 0 + denominator = unit.Quantity("0 mol / m / s") + numerator = unit.Quantity("0 mol / m / s") for item in self.components: - z = self.get_solute(item).charge - term = self.get_property(item, "diffusion_coefficient") * z**2 * self.get_amount(item, "mol/L") + z = self.get_property(item, "charge") + # neutral solutes do not contribute to transport number + if z == 0: + continue + + term = self.get_property(item, "transport.diffusion_coefficient") * z**2 * self.get_amount(item, "mol/L") if activity_correction is True: gamma = self.get_activity_coefficient(item) @@ -1693,7 +1745,7 @@ def get_transport_number(self, solute, activity_correction=False): def get_molar_conductivity(self, solute): """ - Calculate the molar (equivalent) conductivity for a solute + Calculate the molar (equivalent) conductivity for a solute. Parameters ---------- @@ -1701,13 +1753,13 @@ def get_molar_conductivity(self, solute): String identifying the solute for which the molar conductivity is to be calculated. - Returns + Returns: ------- float The molar or equivalent conductivity of the species in the solution. Zero if the solute is not charged. - Notes + Notes: ----- Molar conductivity is calculated from the Nernst-Einstein relation [#]_ @@ -1717,19 +1769,24 @@ def get_molar_conductivity(self, solute): Note that the diffusion coefficient is strongly variable with temperature. - References + References: ---------- - .. [#] Smedley, Stuart. The Interpretation of Ionic Conductivity in Liquids, pp 1-9. Plenum Press, 1980. - Examples + Examples: -------- - TODO + + Todo: """ - D = self.get_property(solute, "diffusion_coefficient") + D = self.get_property(solute, "transport.diffusion_coefficient") - molar_cond = D * (unit.e * unit.N_A) ** 2 * self.get_solute(solute).charge ** 2 / (unit.R * self.temperature) + if D is not None: + molar_cond = ( + D * (unit.e * unit.N_A) ** 2 * self.get_property(solute, "charge") ** 2 / (unit.R * self.temperature) + ) + else: + molar_cond = unit("0 mS / cm / (mol/L)") logger.info(f"Computed molar conductivity as {molar_cond} from D = {D!s} at T={self.temperature}") @@ -1737,7 +1794,7 @@ def get_molar_conductivity(self, solute): def get_mobility(self, solute): """ - Calculate the ionic mobility of the solute + Calculate the ionic mobility of the solute. Parameters ---------- @@ -1745,12 +1802,12 @@ def get_mobility(self, solute): String identifying the solute for which the mobility is to be calculated. - Returns + Returns: ------- float : The ionic mobility. Zero if the solute is not charged. - Notes + Notes: ----- This function uses the Einstein relation to convert a diffusion coefficient into an ionic mobility [#]_ @@ -1759,23 +1816,23 @@ def get_mobility(self, solute): \\mu_i = {F |z_i| D_i \\over RT} - References + References: ---------- .. [#] Smedley, Stuart I. The Interpretation of Ionic Conductivity in Liquids. Plenum Press, 1980. """ - D = self.get_property(solute, "diffusion_coefficient") + D = self.get_property(solute, "transport.diffusion_coefficient") - mobility = unit.N_A * unit.e * abs(self.get_solute(solute).charge) * D / (unit.R * self.temperature) + mobility = unit.N_A * unit.e * abs(self.get_property(solute, "charge")) * D / (unit.R * self.temperature) logger.info(f"Computed ionic mobility as {mobility} from D = {D!s} at T={self.temperature}") return mobility.to("m**2/V/s") - def _get_property(self, solute, name): + def _get_property(self, solute: str, name: str) -> Optional[Quantity]: """Retrieve a thermodynamic property (such as diffusion coefficient) for solute, and adjust it from the reference conditions to the conditions - of the solution + of the solution. Parameters ---------- @@ -1785,64 +1842,103 @@ def _get_property(self, solute, name): The name of the property needed, e.g. 'diffusion coefficient' - Returns + Returns: ------- - Quantity: The desired parameter - - """ - # retrieve the base value and the conditions of measurement from the - # database - - base_value = self.get_solute(solute).get_parameter(name) if db.has_parameter(solute, name) else None - - base_temperature = unit("25 degC") - # base_pressure = unit("1 atm") + Quantity: The desired parameter or None if not found + + """ + base_temperature = unit.Quantity("25 degC") + # base_pressure = unit.Quantity("1 atm") + + # query the database using the sanitized formula + rform = Ion.from_formula(solute).reduced_formula + # TODO - there seems to be a bug in mongomock / JSONStore wherein properties does + # not properly return dot-notation fields, e.g. size.molar_volume will not be returned. + # also $exists:True does not properly return dot notated fields. + # for now, just set properties=[] to return everything + # data = list(self.database.query({"formula": rform, name: {"$ne": None}}, properties=["formula", name])) + data = list(self.database.query({"formula": rform, name: {"$ne": None}})) + # formulas should always be unique in the database. len==0 indicates no + # data. len>1 indicates duplicate data. + if len(data) == 0: + # try to determine basic properties using pymatgen + if name == "charge": + return Ion.from_formula(solute).charge + if name == "molecular_weight": + return f"{float(Ion.from_formula(solute).weight)} g/mol" # weight is a FloatWithUnit + + logger.warning(f"Property {name} for solute {solute} not found in database. Returning None.") + return None + if len(data) > 1: + logger.warning(f"Duplicate database entries for solute {solute} found!") + + data = data[0] # perform temperature-corrections or other adjustments for certain # parameter types - if name == "diffusion_coefficient": - if base_value is not None: - # correct for temperature and viscosity - # .. math:: D_1 \over D_2 = T_1 \over T_2 * \mu_2 \over \mu_1 - # where :math:`\mu` is the dynamic viscosity - # assume that the base viscosity is that of pure water - return ( - base_value - * self.temperature - / base_temperature - * self.water_substance.mu - * unit.Quantity("1 Pa*s") - / self.get_viscosity_dynamic() - ) + if name == "transport.diffusion_coefficient": + base_value = data["transport"]["diffusion_coefficient"]["value"] + + # correct for temperature and viscosity + # .. math:: D_1 \over D_2 = T_1 \over T_2 * \mu_2 \over \mu_1 + # where :math:`\mu` is the dynamic viscosity + # assume that the base viscosity is that of pure water + return ( + unit(base_value) + * self.temperature + / base_temperature + * self.water_substance.mu + * unit.Quantity("1 Pa*s") + / self.get_viscosity_dynamic() + ) - logger.warning("Diffusion coefficient not found for species %s. Assuming zero." % (solute)) - return unit("0 m**2/s") + # logger.warning("Diffusion coefficient not found for species %s. Assuming zero." % (solute)) + # return unit.Quantity("0 m**2/s") # just return the base-value molar volume for now; find a way to adjust for # concentration later - if name == "partial_molar_volume": + if name == "size.molar_volume": # calculate the partial molar volume for water since it isn't in the database - if solute == "H2O": - vol = self.get_solute("H2O").mw / self.water_substance.rho * unit.Quantity("1 g/L") + if rform == "H2O(aq)": + vol = ( + unit.Quantity(self.get_property("H2O", "molecular_weight")) + / self.water_substance.rho + * unit.Quantity("1 g/L") + ) return vol.to("cm **3 / mol") - if base_value is not None: - if self.temperature != base_temperature: - logger.warning("Partial molar volume for species %s not corrected for temperature" % solute) - return base_value + base_value = unit.Quantity(data["size"]["molar_volume"]["value"]) + if self.temperature != base_temperature: + logger.warning("Partial molar volume for species %s not corrected for temperature" % solute) + return base_value + + if name == "model_parameters.dielectric_zuber": + return unit.Quantity(data["model_parameters"]["dielectric_zuber"]["value"]) - logger.warning("Partial molar volume not found for species %s. Assuming zero." % solute) - return unit("0 cm **3 / mol") + if name == "model_parameters.activity_pitzer": + # return a dict + if data["model_parameters"]["activity_pitzer"].get("Beta0") is not None: + return data["model_parameters"]["activity_pitzer"] + return None + + if name == "model_parameters.molar_volume_pitzer": + # return a dict + if data["model_parameters"]["molar_volume_pitzer"].get("Beta0") is not None: + return data["model_parameters"]["molar_volume_pitzer"] + return None # for parameters not named above, just return the base value - logger.warning("%s has not been corrected for solution conditions" % name) - return base_value + val = data.get(name) if not isinstance(data.get(name), dict) else data[name].get("value") + # logger.warning("%s has not been corrected for solution conditions" % name) + if val is not None: + return unit.Quantity(val) + return None def get_chemical_potential_energy(self, activity_correction=True): """ Return the total chemical potential energy of a solution (not including - pressure or electric effects) + pressure or electric effects). Parameters ---------- @@ -1851,14 +1947,13 @@ def get_chemical_potential_energy(self, activity_correction=True): potential. If False, mole fraction will be used, resulting in a calculation of the ideal chemical potential. - Returns + Returns: ------- Quantity The actual or ideal chemical potential energy of the solution, in Joules. - Notes + Notes: ----- - The chemical potential energy (related to the Gibbs mixing energy) is calculated as follows: [#]_ @@ -1876,15 +1971,15 @@ def get_chemical_potential_energy(self, activity_correction=True): so a simple salt dissolved in water is a three component solution (cation, anion, and water). - References + References: ---------- .. [#] Koga, Yoshikata, 2007. *Solution Thermodynamics and its Application to Aqueous Solutions: A differential approach.* Elsevier, 2007, pp. 23-37. - Examples + Examples: -------- """ - E = unit("0 J") + E = unit.Quantity("0 J") # loop through all the components and add their potential energy for item in self.components: @@ -1911,7 +2006,7 @@ def get_chemical_potential_energy(self, activity_correction=True): def get_lattice_distance(self, solute): """ - Calculate the average distance between molecules + Calculate the average distance between molecules. Calculate the average distance between molecules of the given solute, assuming that the molecules are uniformly distributed throughout the @@ -1922,17 +2017,17 @@ def get_lattice_distance(self, solute): solute : str String representing the name of the solute of interest - Returns + Returns: ------- Quantity : The average distance between solute molecules - Examples + Examples: -------- >>> soln = Solution([['Na+','0.5 mol/kg'],['Cl-','0.5 mol/kg']]) >>> soln.get_lattice_distance('Na+') 1.492964.... nanometer - Notes + Notes: ----- The lattice distance is related to the molar concentration as follows: @@ -1947,31 +2042,22 @@ def get_lattice_distance(self, solute): return distance.to("nm") def _update_volume(self): - """ - Recalculate the solution volume based on composition - - """ + """Recalculate the solution volume based on composition.""" self.volume = self._get_solvent_volume() + self._get_solute_volume() def _get_solvent_volume(self): - """ - Return the volume of the pure solvent - - """ + """Return the volume of the pure solvent.""" # calculate the volume of the pure solvent solvent_vol = self.get_solvent_mass() / (self.water_substance.rho * unit.Quantity("1 g/L")) return solvent_vol.to("L") def _get_solute_volume(self): - """ - Return the volume of only the solutes - - """ + """Return the volume of only the solutes.""" return self.engine.get_solute_volume(self) def copy(self): - """Return a copy of the solution + """Return a copy of the solution. TODO - clarify whether this is a deep or shallow copy """ @@ -2000,10 +2086,7 @@ def copy(self): # informational methods def list_solutes(self): - """ - List all the solutes in the solution. - - """ + """List all the solutes in the solution.""" return list(self.components.keys()) def list_concentrations(self, unit="mol/kg", decimals=4, type="all"): @@ -2021,7 +2104,7 @@ def list_concentrations(self, unit="mol/kg", decimals=4, type="all"): solutes. Other valid arguments are 'cations' and 'anions' which return lists of cations and anions, respectively. - Returns + Returns: ------- dict Dictionary containing a list of the species in solution paired with their amount in the specified units @@ -2070,7 +2153,7 @@ def list_activities(self, decimals=4): decimals: int The number of decimal places to display. Defaults to 4. - Returns + Returns: ------- dict Dictionary containing a list of the species in solution paired with their activity @@ -2104,7 +2187,7 @@ def get_temperature(self): ---------- None - Returns + Returns: ------- Quantity: The temperature of the solution, in Kelvin. """ @@ -2122,7 +2205,7 @@ def set_temperature(self, temperature): temperature : str String representing the temperature, e.g. '25 degC' """ - self.temperature = unit(temperature) + self.temperature = unit.Quantity(temperature) # recalculate the volume self._update_volume() @@ -2137,7 +2220,7 @@ def get_pressure(self): """ Return the hydrostatic pressure of the solution. - Returns + Returns: ------- Quantity: The hydrostatic pressure of the solution, in atm. """ @@ -2155,7 +2238,7 @@ def set_pressure(self, pressure): pressure : str String representing the temperature, e.g. '25 degC' """ - self._pressure = unit(pressure) + self._pressure = unit.Quantity(pressure) @deprecated(message="get_mass() will be removed in the next release. Use the Solution.mass property instead.") def get_mass(self): @@ -2167,7 +2250,7 @@ def get_mass(self): ---------- None - Returns + Returns: ------- Quantity: the mass of the solution, in kg @@ -2181,7 +2264,7 @@ def get_density(self): Density is calculated from the mass and volume each time this method is called. - Returns + Returns: ------- Quantity: The density of the solution. """ @@ -2190,7 +2273,7 @@ def get_density(self): @deprecated(message="get_viscosity_relative() will be removed in the next release.") def get_viscosity_relative(self): """ - Return the viscosity of the solution relative to that of water + Return the viscosity of the solution relative to that of water. This is calculated using a simplified form of the Jones-Dole equation: @@ -2211,7 +2294,7 @@ def get_viscosity_relative(self): # # skip over solutes that don't have parameters # try: # conc = self.get_amount(item,'mol/kg').magnitude - # coefficients= self.get_solute(item).get_parameter('jones_dole_viscosity') + # coefficients= self.get_property(item, 'jones_dole_viscosity') # viscosity_rel += coefficients[0] * conc ** 0.5 + coefficients[1] * conc + \ # coefficients[2] * conc ** 2 # except TypeError: @@ -2227,7 +2310,7 @@ def get_viscosity_dynamic(self): Calculated from the kinematic viscosity - See Also + See Also: -------- get_viscosity_kinematic """ @@ -2240,7 +2323,7 @@ def get_viscosity_kinematic(self): """ Return the kinematic viscosity of the solution. - Notes + Notes: ----- The calculation is based on a model derived from the Eyring equation and presented in [#]_ @@ -2261,13 +2344,13 @@ def get_viscosity_kinematic(self): The a and b fitting parameters for a variety of common salts are included in the database. - References + References: ---------- .. [#] Vásquez-Castillo, G.; Iglesias-Silva, G. a.; Hall, K. R. An extension of the McAllister model to correlate kinematic viscosity of electrolyte solutions. Fluid Phase Equilib. 2013, 358, 44-49. - See Also + See Also: -------- viscosity_dynamic """ @@ -2284,12 +2367,12 @@ def get_conductivity(self): ---------- None - Returns + Returns: ------- Quantity The electrical conductivity of the solution in Siemens / meter. - Notes + Notes: ----- Conductivity is calculated by summing the molar conductivities of the respective solutes, but they are activity-corrected and adjusted using an empricial exponent. @@ -2308,12 +2391,12 @@ def get_conductivity(self): Note: PHREEQC uses the molal rather than molar concentration according to http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/phreeqc3-html/phreeqc3-43.htm - References + References: ---------- .. [#] https://www.aqion.de/site/electrical-conductivity .. [#] http://www.hydrochemistry.eu/exmpls/sc.html - See Also + See Also: -------- ionic_strength get_molar_conductivity() @@ -2328,9 +2411,9 @@ def get_conductivity(self): ) def get_mole_fraction(self, solute): """ - Return the mole fraction of 'solute' in the solution + Return the mole fraction of 'solute' in the solution. - Notes + Notes: ----- This function is DEPRECATED. Use get_amount() instead and specify 'fraction' as the unit type. @@ -2346,17 +2429,17 @@ def get_ionic_strength(self): Return the ionic strength of the solution, calculated as 1/2 * sum ( molality * charge ^2) over all the ions. Molal (mol/kg) scale concentrations are used for compatibility with the activity correction formulas. - Returns + Returns: ------- Quantity : The ionic strength of the parent solution, mol/kg. - See Also + See Also: -------- get_activity get_water_activity - Notes + Notes: ----- The ionic strength is calculated according to: @@ -2364,7 +2447,7 @@ def get_ionic_strength(self): Where :math:`m_i` is the molal concentration and :math:`z_i` is the charge on species i. - Examples + Examples: -------- >>> s1 = pyEQL.Solution([['Na+','0.2 mol/kg'],['Cl-','0.2 mol/kg']]) >>> s1.ionic_strength @@ -2387,12 +2470,12 @@ def get_charge_balance(self): on the solution and SHOULD equal zero at all times, but due to numerical errors will usually have a small nonzero value. - Returns + Returns: ------- float : The charge balance of the solution, in equivalents. - Notes + Notes: ----- The charge balance is calculated according to: @@ -2408,14 +2491,14 @@ def get_charge_balance(self): ) def get_alkalinity(self): """ - Return the alkalinity or acid neutralizing capacity of a solution + Return the alkalinity or acid neutralizing capacity of a solution. - Returns + Returns: ------- Quantity : The alkalinity of the solution in mg/L as CaCO3 - Notes + Notes: ----- The alkalinity is calculated according to: [#]_ @@ -2425,7 +2508,7 @@ def get_alkalinity(self): (i.e. ions that do not participate in acid-base reactions), and :math:`z_i` is their charge. In this method, the set of conservative cations is all Group I and Group II cations, and the conservative anions are all the anions of strong acids. - References + References: ---------- .. [#] Stumm, Werner and Morgan, James J. Aquatic Chemistry, 3rd ed, pp 165. Wiley Interscience, 1996. @@ -2449,7 +2532,7 @@ def get_hardness(self): ---------- None - Returns + Returns: ------- Quantity The hardness of the solution in mg/L as CaCO3 @@ -2462,7 +2545,7 @@ def get_hardness(self): ) def get_debye_length(self): """ - Return the Debye length of a solution + Return the Debye length of a solution. Debye length is calculated as [#]_ @@ -2479,16 +2562,16 @@ def get_debye_length(self): ---------- None - Returns + Returns: ------- Quantity The Debye length, in nanometers. - References + References: ---------- .. [#] https://en.wikipedia.org/wiki/Debye_length#Debye_length_in_an_electrolyte - See Also + See Also: -------- ionic_strength get_dielectric_constant() @@ -2501,7 +2584,7 @@ def get_debye_length(self): ) def get_bjerrum_length(self): """ - Return the Bjerrum length of a solution + Return the Bjerrum length of a solution. Bjerrum length represents the distance at which electrostatic interactions between particles become comparable in magnitude @@ -2519,22 +2602,22 @@ def get_bjerrum_length(self): ---------- None - Returns + Returns: ------- Quantity The Bjerrum length, in nanometers. - References + References: ---------- .. [#] https://en.wikipedia.org/wiki/Bjerrum_length - Examples + Examples: -------- >>> s1 = pyEQL.Solution() >>> s1.get_bjerrum_length() - See Also + See Also: -------- get_dielectric_constant() @@ -2552,11 +2635,11 @@ def get_dielectric_constant(self): ---------- None - Returns + Returns: ------- Quantity: the dielectric constant of the solution, dimensionless. - Notes + Notes: ----- Implements the following equation as given by [#]_ @@ -2566,7 +2649,7 @@ def get_dielectric_constant(self): is the mole fraction of the ion in solution. - References + References: ---------- .. [#] [1] A. Zuber, L. Cardozo-Filho, V.F. Cabral, R.F. Checoni, M. Castier, An empirical equation for the dielectric constant in aqueous and nonaqueous diff --git a/tests/test_effective_pitzer.py b/tests/test_effective_pitzer.py index 3089ef88..bf2f6c11 100644 --- a/tests/test_effective_pitzer.py +++ b/tests/test_effective_pitzer.py @@ -35,6 +35,7 @@ import numpy as np import pyEQL import pytest +from pyEQL import unit # relative tolerance between experimental and computed properties for this test file RTOL = 0.15 @@ -74,14 +75,10 @@ def test_effective_pitzer_nacl_activity(self): multiple = [1, 2, 5, 8] expected = [0.7, 0.7, 0.8, 1.1] - # import the parameters database - from pyEQL import paramsDB as db - for item in range(len(multiple)): s1 = self.mock_seawater(multiple[item]) Salt = pyEQL.salt_ion_match.Salt("Na+", "Cl-") - db.search_parameters(Salt.formula) - param = db.get_parameter(Salt.formula, "pitzer_parameters_activity") + param = s1.get_property(Salt.formula, "model_parameters.activity_pitzer") alpha1 = 2 alpha2 = 0 molality = Salt.get_effective_molality(s1.ionic_strength) @@ -92,10 +89,10 @@ def test_effective_pitzer_nacl_activity(self): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, @@ -116,14 +113,10 @@ def test_effective_pitzer_mgcl2_activity(self): multiple = [1, 2, 5, 8] expected = [0.5, 0.5, 0.67, 1.15] - # import the parameters database - from pyEQL import paramsDB as db - for item in range(len(multiple)): s1 = self.mock_seawater(multiple[item]) Salt = pyEQL.salt_ion_match.Salt("Mg+2", "Cl-") - db.search_parameters(Salt.formula) - param = db.get_parameter(Salt.formula, "pitzer_parameters_activity") + param = s1.get_property(Salt.formula, "model_parameters.activity_pitzer") alpha1 = 2 alpha2 = 0 molality = Salt.get_effective_molality(s1.ionic_strength) @@ -134,10 +127,10 @@ def test_effective_pitzer_mgcl2_activity(self): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, @@ -158,14 +151,10 @@ def test_effective_pitzer_KCl_activity(self): multiple = [1, 2, 5, 8] expected = [0.65, 0.61, 0.65, 0.7] - # import the parameters database - from pyEQL import paramsDB as db - for item in range(len(multiple)): s1 = self.mock_seawater(multiple[item]) Salt = pyEQL.salt_ion_match.Salt("K+", "Cl-") - db.search_parameters(Salt.formula) - param = db.get_parameter(Salt.formula, "pitzer_parameters_activity") + param = s1.get_property(Salt.formula, "model_parameters.activity_pitzer") alpha1 = 2 alpha2 = 0 molality = Salt.get_effective_molality(s1.ionic_strength) @@ -176,10 +165,10 @@ def test_effective_pitzer_KCl_activity(self): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, @@ -201,14 +190,10 @@ def test_effective_pitzer_na2so4_activity(self): multiple = [1, 2, 5, 8] expected = [0.38, 0.3, 0.25, 0.2] - # import the parameters database - from pyEQL import paramsDB as db - for item in range(len(multiple)): s1 = self.mock_seawater(multiple[item]) Salt = pyEQL.salt_ion_match.Salt("Na+", "SO4-2") - db.search_parameters(Salt.formula) - param = db.get_parameter(Salt.formula, "pitzer_parameters_activity") + param = s1.get_property(Salt.formula, "model_parameters.activity_pitzer") alpha1 = 2 alpha2 = 0 molality = Salt.get_effective_molality(s1.ionic_strength) @@ -219,10 +204,10 @@ def test_effective_pitzer_na2so4_activity(self): molality, alpha1, alpha2, - param.get_value()[0], - param.get_value()[1], - param.get_value()[2], - param.get_value()[3], + unit(param["Beta0"]["value"]).magnitude, + unit(param["Beta1"]["value"]).magnitude, + unit(param["Beta2"]["value"]).magnitude, + unit(param["Cphi"]["value"]).magnitude, Salt.z_cation, Salt.z_anion, Salt.nu_cation, diff --git a/tests/test_solute.py b/tests/test_solute.py new file mode 100644 index 00000000..003a70fd --- /dev/null +++ b/tests/test_solute.py @@ -0,0 +1,19 @@ +""" +Tests for the solute.py module +""" +from pyEQL.solute import Solute + + +def test_from_formula(): + s = Solute.from_formula("Mg+2") + assert s.formula == "Mg[+2]" + assert s.formula_pretty == "Mg^+2" + assert s.formula_html == "Mg+2" + assert s.formula_hill == "Mg" + assert s.formula_latex == "Mg$^{+2}$" + assert s.chemsys == "Mg" + assert s.charge == 2 + assert s.n_atoms == 1 + assert s.n_elements == 1 + assert s.oxi_state_guesses == ({"Mg": 2.0},) + assert s.molecular_weight == "24.305 g/mol" diff --git a/tests/test_solute_properties.py b/tests/test_solute_properties.py index 9fe5863b..a9b0eb18 100644 --- a/tests/test_solute_properties.py +++ b/tests/test_solute_properties.py @@ -160,7 +160,7 @@ def test_mobility_potassium(self): s1 = pyEQL.Solution([["K+", "0.001 mol/L"], ["Cl-", "0.001 mol/L"]], temperature="25 degC") molar_conductivity = s1.get_molar_conductivity("K+").to("m**2*S/mol") expected = s1.get_mobility("K+").to("m**2/s/V").magnitude - charge = s1.get_solute("K+").charge + charge = s1.get_property("K+", "charge") # calculate the mobility from get_molar_conductivity, then compare with get_mobility result = (molar_conductivity / (pyEQL.unit.N_A * pyEQL.unit.e * abs(charge))).to("m**2/s/V").magnitude @@ -170,7 +170,7 @@ def test_mobility_chloride(self): s1 = pyEQL.Solution([["K+", "0.001 mol/L"], ["Cl-", "0.001 mol/L"]], temperature="25 degC") molar_conductivity = s1.get_molar_conductivity("Cl-").to("m**2*S/mol") expected = s1.get_mobility("Cl-").to("m**2/s/V").magnitude - charge = s1.get_solute("Cl-").charge + charge = s1.get_property("Cl-", "charge") # calculate the mobility from get_molar_conductivity, then compare with get_mobility result = (molar_conductivity / (pyEQL.unit.N_A * pyEQL.unit.e * abs(charge))).to("m**2/s/V").magnitude @@ -180,7 +180,7 @@ def test_mobility_magnesium(self): s1 = pyEQL.Solution([["Mg+2", "0.001 mol/L"], ["Cl-", "0.002 mol/L"]], temperature="25 degC") molar_conductivity = s1.get_molar_conductivity("Mg+2").to("m**2*S/mol") expected = s1.get_mobility("Mg+2").to("m**2/s/V").magnitude - charge = s1.get_solute("Mg+2").charge + charge = s1.get_property("Mg+2", "charge") # calculate the mobility from get_molar_conductivity, then compare with get_mobility result = (molar_conductivity / (pyEQL.unit.N_A * pyEQL.unit.e * abs(charge))).to("m**2/s/V").magnitude @@ -190,7 +190,7 @@ def test_mobility_sulfate(self): s1 = pyEQL.Solution([["K+", "0.002 mol/L"], ["SO4-2", "0.001 mol/L"]], temperature="25 degC") molar_conductivity = s1.get_molar_conductivity("SO4-2").to("m**2*S/mol") expected = s1.get_mobility("SO4-2").to("m**2/s/V").magnitude - charge = s1.get_solute("SO4-2").charge + charge = s1.get_property("SO4-2", "charge") # calculate the mobility from get_molar_conductivity, then compare with get_mobility result = (molar_conductivity / (pyEQL.unit.N_A * pyEQL.unit.e * abs(charge))).to("m**2/s/V").magnitude diff --git a/tests/test_solution.py b/tests/test_solution.py new file mode 100644 index 00000000..0842d3cc --- /dev/null +++ b/tests/test_solution.py @@ -0,0 +1,92 @@ +""" +pyEQL volume and concentration methods test suite +================================================= + +This file contains tests for the volume and concentration-related methods +used by pyEQL's Solution class +""" + +import numpy as np +import pytest +from pyEQL import Solution + + +@pytest.fixture() +def s1(): + return Solution(volume="2 L") + + +@pytest.fixture() +def s2(): + return Solution([["Na+", "4 mol/L"], ["Cl-", "4 mol/L"]], volume="2 L") + + +@pytest.fixture() +def s3(): + return Solution([["Na+", "4 mol/kg"], ["Cl-", "4 mol/kg"]], volume="2 L") + + +@pytest.fixture() +def s4(): + return Solution([["Na+", "8 mol"], ["Cl-", "8 mol"]], volume="2 L") + + +def test_empty_solution_3(): + # create an empty solution + s1 = Solution(database=None) + # It should return type Solution + assert isinstance(s1, Solution) + # It should have exactly 1L volume + assert s1.get_volume().to("L").magnitude == 1.0 + # the solvent should be water + assert s1.solvent_name == "H2O" + # It should have 0.997 kg water mass + assert np.isclose(s1.get_solvent_mass().to("kg").magnitude, 0.9970415) + # the temperature should be 25 degC + assert s1.temperature.to("degC").magnitude == 25 + # the pressure should be 1 atm + assert s1.pressure.to("atm").magnitude == 1 + # the pH should be 7.0 + assert np.isclose(s1.get_activity("H+"), 1e-7, atol=1e-9) + assert np.isclose(s1.pH, 7.0, atol=0.01) + assert np.isclose(s1.pE, 8.5) + # it should contain H2O, H+, and OH- species + assert set(s1.list_solutes()) == {"H2O", "OH-", "H+"} + + +# create an empty and test solutions with the same volume using substance / volume, +# substance/mass, and substance units +def test_solute_addition(s2, s3, s4): + # if solutes are added at creation-time with substance / volume units, + # then the total volume of the solution should not change (should remain at 2 L) + assert s2.get_volume().to("L").magnitude == 2 + + # if solutes are added at creation-time with substance / volume units, + # then the resulting mol/L concentrations should be exactly what was specified + assert s2.get_amount("Na+", "mol/L").magnitude == 4 + + # if solutes are added at creation-time with substance / mass units, + # then the resulting mol/kg concentrations should be exactly what was specified + assert s3.get_amount("Na+", "mol/kg").magnitude == 4 + + # the water mass of solution s2 should be less than that of s3, because + # of the volume recalculation + result_molL = s2.get_solvent_mass().to("kg").magnitude + result_molkg = s3.get_solvent_mass().to("kg").magnitude + assert result_molL < result_molkg + + # if solutes are added at creation-time with substance units, + # then the resulting mol amounts should be exactly what was specified + assert s4.get_amount("Na+", "mol").magnitude == 8 + + # the water mass of solution s2 should be less than that of s4, because + # of the volume recalculation + result_molL = s2.get_solvent_mass().to("kg").magnitude + result_mol = s4.get_solvent_mass().to("kg").magnitude + assert result_molL < result_mol + + +# def test_serialization(s1, s2, s3): +# assert isinstance(s1.as_dict(), dict) +# s1_new = Solution.from_dict(s1.as_dict()) +# assert s1_new.volume.magnitude == 2 diff --git a/tests/test_pyeql_volume_concentration.py b/tests/test_volume_concentration.py similarity index 77% rename from tests/test_pyeql_volume_concentration.py rename to tests/test_volume_concentration.py index b3305fc5..43a10ebf 100644 --- a/tests/test_pyeql_volume_concentration.py +++ b/tests/test_volume_concentration.py @@ -31,36 +31,6 @@ def s4(): return pyEQL.Solution([["Na+", "8 mol"], ["Cl-", "8 mol"]], volume="2 L") -class Test_empty_solution: - """ - test behavior when creating an empty solution - ------------------------------------------------ - - """ - - def test_empty_solution_3(self): - # create an empty solution - s1 = pyEQL.Solution() - # It should return type Solution - assert isinstance(s1, pyEQL.solution.Solution) - # It should have exactly 1L volume - assert s1.get_volume().to("L").magnitude == 1.0 - # the solvent should be water - assert s1.get_solvent().formula == "H2O" - # It should have 0.997 kg water mass - assert np.isclose(s1.get_solvent_mass().to("kg").magnitude, 0.9970415) - # the temperature should be 25 degC - assert s1.temperature.to("degC").magnitude == 25 - # the pressure should be 1 atm - assert s1.pressure.to("atm").magnitude == 1 - # the pH should be 7.0 - assert np.isclose(s1.get_activity("H+"), 1e-7, atol=1e-9) - assert np.isclose(s1.pH, 7.0, atol=0.01) - assert np.isclose(s1.pE, 8.5) - # it should contain H2O, H+, and OH- species - assert set(s1.list_solutes()) == {"H2O", "OH-", "H+"} - - class Test_solute_addition: """ test behavior of various methods for adding solutes to a solution @@ -68,37 +38,6 @@ class Test_solute_addition: """ - # create an empty and test solutions with the same volume using substance / volume, - # substance/mass, and substance units - def test_solute_addition(self, s2, s3, s4): - # if solutes are added at creation-time with substance / volume units, - # then the total volume of the solution should not change (should remain at 2 L) - assert s2.get_volume().to("L").magnitude == 2 - - # if solutes are added at creation-time with substance / volume units, - # then the resulting mol/L concentrations should be exactly what was specified - assert s2.get_amount("Na+", "mol/L").magnitude == 4 - - # if solutes are added at creation-time with substance / mass units, - # then the resulting mol/kg concentrations should be exactly what was specified - assert s3.get_amount("Na+", "mol/kg").magnitude == 4 - - # the water mass of solution s2 should be less than that of s3, because - # of the volume recalculation - result_molL = s2.get_solvent_mass().to("kg").magnitude - result_molkg = s3.get_solvent_mass().to("kg").magnitude - assert result_molL < result_molkg - - # if solutes are added at creation-time with substance units, - # then the resulting mol amounts should be exactly what was specified - assert s4.get_amount("Na+", "mol").magnitude == 8 - - # the water mass of solution s2 should be less than that of s4, because - # of the volume recalculation - result_molL = s2.get_solvent_mass().to("kg").magnitude - result_mol = s4.get_solvent_mass().to("kg").magnitude - assert result_molL < result_mol - def test_set_amount_1(self, s2): """ Tests for set_amount() method