diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8ce1e440..36b4af04 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -14,8 +14,12 @@ repos: - repo: https://github.com/astral-sh/ruff-pre-commit rev: v0.6.7 hooks: + # Run the linter. filters are to exclude .ipynb files - id: ruff - args: [--fix, --ignore, "D,E501", "--show-fixes"] + types_or: [ python, pyi ] + args: [--fix, --ignore, "D,E501", --show-fixes] + # Run the formatter. This WILL run on .ipynb files + - id: ruff-format - repo: https://github.com/psf/black-pre-commit-mirror rev: 24.8.0 @@ -41,8 +45,8 @@ repos: exclude_types: [svg] - id: trailing-whitespace exclude_types: [svg] + - id: check-yaml + - id: check-json - id: pretty-format-json - indent: 4 exclude_types: [jupyter] - - id: check-yaml - - id: check-toml + args: [--autofix, --indent=4] diff --git a/.zenodo.json b/.zenodo.json index f2602df5..2e2d770d 100644 --- a/.zenodo.json +++ b/.zenodo.json @@ -1,25 +1,25 @@ { - "creators": [ - { - "orcid": "0000-0002-7168-3967", - "affiliation": "Princeton University", - "name": "Kingsbury, Ryan" - } - ], - "rights": [ - { - "description": { - "en": "" - }, - "id": "lgpl-3.0-only", - "props": { - "scheme": "spdx", - "url": "https://www.gnu.org/licenses/lgpl-3.0-standalone.html" - }, - "title": { - "en": "GNU Lesser General Public License v3.0 only" - } - } - ], - "title": "pyEQL: A python library for water chemistry" + "creators": [ + { + "affiliation": "Princeton University", + "name": "Kingsbury, Ryan", + "orcid": "0000-0002-7168-3967" + } + ], + "rights": [ + { + "description": { + "en": "" + }, + "id": "lgpl-3.0-only", + "props": { + "scheme": "spdx", + "url": "https://www.gnu.org/licenses/lgpl-3.0-standalone.html" + }, + "title": { + "en": "GNU Lesser General Public License v3.0 only" + } + } + ], + "title": "pyEQL: A python library for water chemistry" } diff --git a/docs/examples/.ipynb_checkpoints/pyEQL_demo_1-checkpoint.ipynb b/docs/examples/.ipynb_checkpoints/pyEQL_demo_1-checkpoint.ipynb index aefac42e..d39be5c6 100644 --- a/docs/examples/.ipynb_checkpoints/pyEQL_demo_1-checkpoint.ipynb +++ b/docs/examples/.ipynb_checkpoints/pyEQL_demo_1-checkpoint.ipynb @@ -36,7 +36,7 @@ "source": [ "import numpy as np\n", "\n", - "array = np.array([[1,2,3,4,5], [6,7,8,9,10]])\n", + "array = np.array([[1, 2, 3, 4, 5], [6, 7, 8, 9, 10]])\n", "array" ] }, @@ -145,9 +145,7 @@ "source": [ "from pyEQL import Solution\n", "\n", - "s1 = Solution({\"Na+\": \"0.1 mol/L\",\n", - " \"Cl-\": \"0.1 mol/L\"\n", - " })" + "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"})" ] }, { @@ -277,7 +275,7 @@ } ], "source": [ - "s1.get_activity('Na+')" + "s1.get_activity(\"Na+\")" ] }, { @@ -303,7 +301,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"mol/kg\")" + "s1.get_amount(\"Na+\", \"mol/kg\")" ] }, { @@ -329,7 +327,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"mol/L\")" + "s1.get_amount(\"Na+\", \"mol/L\")" ] }, { @@ -355,7 +353,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"%\") #weight percent" + "s1.get_amount(\"Na+\", \"%\") # weight percent" ] }, { @@ -381,7 +379,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"fraction\") # mole fraction" + "s1.get_amount(\"Na+\", \"fraction\") # mole fraction" ] }, { @@ -422,7 +420,7 @@ "source": [ "# native engine\n", "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"}, engine=\"native\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { @@ -450,7 +448,7 @@ "source": [ "# ideal engine\n", "s1 = Solution([[\"Na+\", \"0.1 mol/L\"], [\"Cl-\", \"0.1 mol/L\"]], engine=\"native\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { @@ -479,7 +477,7 @@ "from pyEQL import Solution\n", "\n", "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"}, engine=\"ideal\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { diff --git a/docs/examples/.ipynb_checkpoints/pyeql_demo-checkpoint.ipynb b/docs/examples/.ipynb_checkpoints/pyeql_demo-checkpoint.ipynb index 8318aa97..3e526a09 100644 --- a/docs/examples/.ipynb_checkpoints/pyeql_demo-checkpoint.ipynb +++ b/docs/examples/.ipynb_checkpoints/pyeql_demo-checkpoint.ipynb @@ -83,7 +83,7 @@ } ], "source": [ - "s1 = Solution({\"Mg+2\": \"0.2 mol/L\", \"Cl-1\": \"0.4 mol/L\"}, temperature='20 degC')" + "s1 = Solution({\"Mg+2\": \"0.2 mol/L\", \"Cl-1\": \"0.4 mol/L\"}, temperature=\"20 degC\")" ] }, { @@ -409,7 +409,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'M')" + "s1.get_amount(\"Mg+2\", \"M\")" ] }, { @@ -436,7 +436,7 @@ } ], "source": [ - "s1.get_amount('Cl-', '%')" + "s1.get_amount(\"Cl-\", \"%\")" ] }, { @@ -463,7 +463,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'eq/L')" + "s1.get_amount(\"Mg+2\", \"eq/L\")" ] }, { @@ -490,7 +490,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'ug/kg')" + "s1.get_amount(\"Mg+2\", \"ug/kg\")" ] }, { @@ -525,7 +525,7 @@ } ], "source": [ - "s1.get_transport_number('Na+')" + "s1.get_transport_number(\"Na+\")" ] }, { @@ -552,7 +552,7 @@ } ], "source": [ - "s1.get_transport_number('Mg+2')" + "s1.get_transport_number(\"Mg+2\")" ] }, { @@ -579,7 +579,7 @@ } ], "source": [ - "s1.get_transport_number('Cl-')" + "s1.get_transport_number(\"Cl-\")" ] }, { @@ -637,7 +637,8 @@ "outputs": [], "source": [ "from monty.serialization import dumpfn\n", - "dumpfn(s1, 'test_solution.json')" + "\n", + "dumpfn(s1, \"test_solution.json\")" ] }, { @@ -727,7 +728,7 @@ } ], "source": [ - "s1.volume.to('mL')" + "s1.volume.to(\"mL\")" ] }, { @@ -754,7 +755,7 @@ } ], "source": [ - "s1.volume.to('gal')" + "s1.volume.to(\"gal\")" ] }, { @@ -783,7 +784,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar').magnitude" + "s1.osmotic_pressure.to(\"bar\").magnitude" ] }, { diff --git a/docs/examples/.ipynb_checkpoints/pyeql_tutorial_database-checkpoint.ipynb b/docs/examples/.ipynb_checkpoints/pyeql_tutorial_database-checkpoint.ipynb index 3be8afbe..187b5e9a 100644 --- a/docs/examples/.ipynb_checkpoints/pyeql_tutorial_database-checkpoint.ipynb +++ b/docs/examples/.ipynb_checkpoints/pyeql_tutorial_database-checkpoint.ipynb @@ -242,7 +242,7 @@ ], "source": [ "# a document with the formula \"Na[+1]\"\n", - "IonDB.query_one({\"formula\":'Na[+1]'})" + "IonDB.query_one({\"formula\": \"Na[+1]\"})" ] }, { @@ -277,7 +277,7 @@ ], "source": [ "# a document with the formula \"Na[+1]\", where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"formula\":'Na[+1]'}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"formula\": \"Na[+1]\"}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -302,7 +302,7 @@ ], "source": [ "# a document with the charge -1, where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"charge\":-1}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"charge\": -1}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -321,7 +321,7 @@ "outputs": [], "source": [ "# a document with the charge -1, where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"charge\":\"-1\"}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"charge\": \"-1\"}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -405,6 +405,7 @@ "source": [ "# pint Quantity\n", "from pyEQL import ureg\n", + "\n", "print(ureg.Quantity(\"2.27 Å\").magnitude)" ] }, @@ -437,7 +438,7 @@ ], "source": [ "# all documents with a charge of +2, returning only the formulas\n", - "IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"])" + "IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"])" ] }, { @@ -577,7 +578,7 @@ ], "source": [ "# using list()\n", - "list(IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"]))" + "list(IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"]))" ] }, { @@ -709,7 +710,7 @@ ], "source": [ "# using a comprehension\n", - "[doc for doc in IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"])]" + "[doc for doc in IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"])]" ] }, { @@ -810,10 +811,7 @@ ], "source": [ "# all alkali cations\n", - "IonDB.count({\"formula\":\n", - " {\"$in\": [\"Li[+1]\", \"Na[+1]\", \"K[+1]\", \"Rb[+1]\", \"Cs[+1]\"]}\n", - " }\n", - " )" + "IonDB.count({\"formula\": {\"$in\": [\"Li[+1]\", \"Na[+1]\", \"K[+1]\", \"Rb[+1]\", \"Cs[+1]\"]}})" ] }, { @@ -845,10 +843,7 @@ ], "source": [ "# all solutes with a charge less than 0\n", - "IonDB.count({\"charge\":\n", - " {\"$lt\": 0}\n", - " }\n", - " )" + "IonDB.count({\"charge\": {\"$lt\": 0}})" ] }, { @@ -870,10 +865,7 @@ ], "source": [ "# all solutes with a charge greater than or equal to 1\n", - "IonDB.count({\"charge\":\n", - " {\"$gte\": 1}\n", - " }\n", - " )" + "IonDB.count({\"charge\": {\"$gte\": 1}})" ] }, { @@ -1250,7 +1242,7 @@ ], "source": [ "# list of all unique `formula`\n", - "IonDB.distinct('formula')" + "IonDB.distinct(\"formula\")" ] } ], diff --git a/docs/examples/.ipynb_checkpoints/pyeql_tutorial_osmotic_pressure-checkpoint.ipynb b/docs/examples/.ipynb_checkpoints/pyeql_tutorial_osmotic_pressure-checkpoint.ipynb index d807ad04..8d7e6336 100644 --- a/docs/examples/.ipynb_checkpoints/pyeql_tutorial_osmotic_pressure-checkpoint.ipynb +++ b/docs/examples/.ipynb_checkpoints/pyeql_tutorial_osmotic_pressure-checkpoint.ipynb @@ -63,6 +63,7 @@ "outputs": [], "source": [ "from pyEQL import Solution\n", + "\n", "# 2 mol/L NaCl\n", "s1 = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"})" ] @@ -136,7 +137,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar')" + "s1.osmotic_pressure.to(\"bar\")" ] }, { @@ -157,7 +158,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar').magnitude" + "s1.osmotic_pressure.to(\"bar\").magnitude" ] }, { @@ -217,9 +218,9 @@ "metadata": {}, "outputs": [], "source": [ - "s_ideal = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='ideal')\n", - "s_phreeqc = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='phreeqc')\n", - "s_native = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='native')" + "s_ideal = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"ideal\")\n", + "s_phreeqc = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"phreeqc\")\n", + "s_native = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"native\")" ] }, { @@ -253,7 +254,7 @@ } ], "source": [ - "s_ideal.osmotic_pressure.to('bar')" + "s_ideal.osmotic_pressure.to(\"bar\")" ] }, { @@ -280,7 +281,7 @@ } ], "source": [ - "s_phreeqc.osmotic_pressure.to('bar')" + "s_phreeqc.osmotic_pressure.to(\"bar\")" ] }, { @@ -307,7 +308,7 @@ } ], "source": [ - "s_native.osmotic_pressure.to('bar')" + "s_native.osmotic_pressure.to(\"bar\")" ] }, { @@ -335,15 +336,15 @@ "concentrations = [0.1, 0.2, 0.3, 0.4, 0.5, 1, 1.4, 2, 2.5, 3, 3.5, 4]\n", "\n", "for conc in concentrations:\n", - " s_ideal = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='ideal')\n", - " s_phreeqc = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='phreeqc')\n", - " s_native = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='native')\n", - " \n", + " s_ideal = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"ideal\")\n", + " s_phreeqc = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"phreeqc\")\n", + " s_native = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"native\")\n", + "\n", " # store the osmotic pressures in the respective lists\n", " # note that we have to just store the .magnitude because matplotlib can't plot Quantity\n", - " pi_ideal.append(s_ideal.osmotic_pressure.to('bar').magnitude)\n", - " pi_phreeqc.append(s_phreeqc.osmotic_pressure.to('bar').magnitude)\n", - " pi_native.append(s_native.osmotic_pressure.to('bar').magnitude)" + " pi_ideal.append(s_ideal.osmotic_pressure.to(\"bar\").magnitude)\n", + " pi_phreeqc.append(s_phreeqc.osmotic_pressure.to(\"bar\").magnitude)\n", + " pi_native.append(s_native.osmotic_pressure.to(\"bar\").magnitude)" ] }, { @@ -369,11 +370,25 @@ "outputs": [], "source": [ "import math\n", + "\n", "# water activity at [0.1, 0.2, 0.3, 0.4, 0.5, 1, 1.5, 2, 2.5, 3, 3.5, 4] mol/kg\n", - "water_activity_idst = [0.99664, 0.993353, 0.99008, 0.986804, 0.98352, 0.966828, 0.953166, 0.93191, 0.913072, 0.89347, 0.872859, 0.85133]\n", + "water_activity_idst = [\n", + " 0.99664,\n", + " 0.993353,\n", + " 0.99008,\n", + " 0.986804,\n", + " 0.98352,\n", + " 0.966828,\n", + " 0.953166,\n", + " 0.93191,\n", + " 0.913072,\n", + " 0.89347,\n", + " 0.872859,\n", + " 0.85133,\n", + "]\n", "\n", "# calculate osmotic pressure as -RT/Vw ln(a_w). Factor 10 converts to bar.\n", - "pi_idst = [-8.314*298.15/18.2 * math.log(a) * 10 for a in water_activity_idst]" + "pi_idst = [-8.314 * 298.15 / 18.2 * math.log(a) * 10 for a in water_activity_idst]" ] }, { @@ -408,14 +423,14 @@ "from matplotlib import pyplot as plt\n", "\n", "fig, ax = plt.subplots()\n", - "ax.plot(concentrations, pi_ideal, label=\"engine='ideal'\", ls='--', color='gray')\n", - "ax.plot(concentrations, pi_phreeqc, label=\"engine='phreeqc'\", ls=':', color='green')\n", - "ax.plot(concentrations, pi_native, label=\"engine='native'\", ls='-', color='navy')\n", - "ax.plot(concentrations, pi_idst, label=\"experiment\", ls='', color='red', marker=\"x\")\n", + "ax.plot(concentrations, pi_ideal, label=\"engine='ideal'\", ls=\"--\", color=\"gray\")\n", + "ax.plot(concentrations, pi_phreeqc, label=\"engine='phreeqc'\", ls=\":\", color=\"green\")\n", + "ax.plot(concentrations, pi_native, label=\"engine='native'\", ls=\"-\", color=\"navy\")\n", + "ax.plot(concentrations, pi_idst, label=\"experiment\", ls=\"\", color=\"red\", marker=\"x\")\n", "ax.legend()\n", - "ax.set_xlabel('Solute Concentration (M)')\n", - "ax.set_ylabel('Osmotic Pressure (bar)')\n", - "fig.suptitle('pyEQL prediction of NaCl osmotic pressure')" + "ax.set_xlabel(\"Solute Concentration (M)\")\n", + "ax.set_ylabel(\"Osmotic Pressure (bar)\")\n", + "fig.suptitle(\"pyEQL prediction of NaCl osmotic pressure\")" ] }, { diff --git a/docs/examples/.ipynb_checkpoints/speedup-checkpoint.ipynb b/docs/examples/.ipynb_checkpoints/speedup-checkpoint.ipynb index 2deed0b2..4654bfa7 100644 --- a/docs/examples/.ipynb_checkpoints/speedup-checkpoint.ipynb +++ b/docs/examples/.ipynb_checkpoints/speedup-checkpoint.ipynb @@ -63,7 +63,7 @@ ], "source": [ "%%timeit\n", - "s.get_activity_coefficient('Na+')" + "s.get_activity_coefficient(\"Na+\")" ] }, { @@ -146,7 +146,7 @@ ], "source": [ "%%timeit\n", - "s.get_transport_number('Na+')" + "s.get_transport_number(\"Na+\")" ] }, { @@ -221,7 +221,7 @@ ], "source": [ "%%timeit\n", - "s.get_activity_coefficient('Na+')" + "s.get_activity_coefficient(\"Na+\")" ] }, { @@ -300,7 +300,7 @@ ], "source": [ "%%timeit\n", - "s.get_transport_number('Na+')" + "s.get_transport_number(\"Na+\")" ] }, { diff --git a/docs/examples/pyEQL_demo_1.ipynb b/docs/examples/pyEQL_demo_1.ipynb index aefac42e..d39be5c6 100644 --- a/docs/examples/pyEQL_demo_1.ipynb +++ b/docs/examples/pyEQL_demo_1.ipynb @@ -36,7 +36,7 @@ "source": [ "import numpy as np\n", "\n", - "array = np.array([[1,2,3,4,5], [6,7,8,9,10]])\n", + "array = np.array([[1, 2, 3, 4, 5], [6, 7, 8, 9, 10]])\n", "array" ] }, @@ -145,9 +145,7 @@ "source": [ "from pyEQL import Solution\n", "\n", - "s1 = Solution({\"Na+\": \"0.1 mol/L\",\n", - " \"Cl-\": \"0.1 mol/L\"\n", - " })" + "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"})" ] }, { @@ -277,7 +275,7 @@ } ], "source": [ - "s1.get_activity('Na+')" + "s1.get_activity(\"Na+\")" ] }, { @@ -303,7 +301,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"mol/kg\")" + "s1.get_amount(\"Na+\", \"mol/kg\")" ] }, { @@ -329,7 +327,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"mol/L\")" + "s1.get_amount(\"Na+\", \"mol/L\")" ] }, { @@ -355,7 +353,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"%\") #weight percent" + "s1.get_amount(\"Na+\", \"%\") # weight percent" ] }, { @@ -381,7 +379,7 @@ } ], "source": [ - "s1.get_amount('Na+', \"fraction\") # mole fraction" + "s1.get_amount(\"Na+\", \"fraction\") # mole fraction" ] }, { @@ -422,7 +420,7 @@ "source": [ "# native engine\n", "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"}, engine=\"native\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { @@ -450,7 +448,7 @@ "source": [ "# ideal engine\n", "s1 = Solution([[\"Na+\", \"0.1 mol/L\"], [\"Cl-\", \"0.1 mol/L\"]], engine=\"native\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { @@ -479,7 +477,7 @@ "from pyEQL import Solution\n", "\n", "s1 = Solution({\"Na+\": \"0.1 mol/L\", \"Cl-\": \"0.1 mol/L\"}, engine=\"ideal\")\n", - "s1.get_activity_coefficient('Na+', scale=\"molar\")" + "s1.get_activity_coefficient(\"Na+\", scale=\"molar\")" ] }, { diff --git a/docs/examples/pyeql_demo.ipynb b/docs/examples/pyeql_demo.ipynb index 74d46111..fe25e123 100644 --- a/docs/examples/pyeql_demo.ipynb +++ b/docs/examples/pyeql_demo.ipynb @@ -72,7 +72,7 @@ }, "outputs": [], "source": [ - "s1 = Solution({\"Mg+2\": \"0.2 mol/L\", \"Cl-1\": \"0.4 mol/L\"}, temperature='20 degC')" + "s1 = Solution({\"Mg+2\": \"0.2 mol/L\", \"Cl-1\": \"0.4 mol/L\"}, temperature=\"20 degC\")" ] }, { @@ -390,7 +390,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'M')" + "s1.get_amount(\"Mg+2\", \"M\")" ] }, { @@ -417,7 +417,7 @@ } ], "source": [ - "s1.get_amount('Cl-', '%')" + "s1.get_amount(\"Cl-\", \"%\")" ] }, { @@ -444,7 +444,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'eq/L')" + "s1.get_amount(\"Mg+2\", \"eq/L\")" ] }, { @@ -471,7 +471,7 @@ } ], "source": [ - "s1.get_amount('Mg+2', 'ug/kg')" + "s1.get_amount(\"Mg+2\", \"ug/kg\")" ] }, { @@ -506,7 +506,7 @@ } ], "source": [ - "s1.get_transport_number('Na+')" + "s1.get_transport_number(\"Na+\")" ] }, { @@ -533,7 +533,7 @@ } ], "source": [ - "s1.get_transport_number('Mg+2')" + "s1.get_transport_number(\"Mg+2\")" ] }, { @@ -560,7 +560,7 @@ } ], "source": [ - "s1.get_transport_number('Cl-')" + "s1.get_transport_number(\"Cl-\")" ] }, { @@ -618,7 +618,8 @@ "outputs": [], "source": [ "from monty.serialization import dumpfn\n", - "dumpfn(s1, 'test_solution.json')" + "\n", + "dumpfn(s1, \"test_solution.json\")" ] }, { @@ -710,7 +711,7 @@ } ], "source": [ - "s1.volume.to('mL')" + "s1.volume.to(\"mL\")" ] }, { @@ -737,7 +738,7 @@ } ], "source": [ - "s1.volume.to('gal')" + "s1.volume.to(\"gal\")" ] }, { @@ -758,7 +759,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar').magnitude" + "s1.osmotic_pressure.to(\"bar\").magnitude" ] }, { diff --git a/docs/examples/pyeql_tutorial_database.ipynb b/docs/examples/pyeql_tutorial_database.ipynb index 48517ebf..ac7c0a33 100644 --- a/docs/examples/pyeql_tutorial_database.ipynb +++ b/docs/examples/pyeql_tutorial_database.ipynb @@ -252,7 +252,7 @@ ], "source": [ "# a document with the formula \"Na[+1]\"\n", - "IonDB.query_one({\"formula\":'Na[+1]'})" + "IonDB.query_one({\"formula\": \"Na[+1]\"})" ] }, { @@ -287,7 +287,7 @@ ], "source": [ "# a document with the formula \"Na[+1]\", where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"formula\":'Na[+1]'}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"formula\": \"Na[+1]\"}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -312,7 +312,7 @@ ], "source": [ "# a document with the charge -1, where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"charge\":-1}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"charge\": -1}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -331,7 +331,7 @@ "outputs": [], "source": [ "# a document with the charge -1, where we only want the formula, charge, and molecular_weight\n", - "IonDB.query_one({\"charge\":\"-1\"}, [\"formula\",\"charge\",\"molecular_weight\"])" + "IonDB.query_one({\"charge\": \"-1\"}, [\"formula\", \"charge\", \"molecular_weight\"])" ] }, { @@ -415,6 +415,7 @@ "source": [ "# pint Quantity\n", "from pyEQL import ureg\n", + "\n", "print(ureg.Quantity(\"2.27 Å\").magnitude)" ] }, @@ -447,7 +448,7 @@ ], "source": [ "# all documents with a charge of +2, returning only the formulas\n", - "IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"])" + "IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"])" ] }, { @@ -587,7 +588,7 @@ ], "source": [ "# using list()\n", - "list(IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"]))" + "list(IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"]))" ] }, { @@ -719,7 +720,7 @@ ], "source": [ "# using a comprehension\n", - "[doc for doc in IonDB.query({\"charge\":2}, [\"formula\",\"molecular_weight\"])]" + "[doc for doc in IonDB.query({\"charge\": 2}, [\"formula\", \"molecular_weight\"])]" ] }, { @@ -820,10 +821,7 @@ ], "source": [ "# all alkali cations\n", - "IonDB.count({\"formula\":\n", - " {\"$in\": [\"Li[+1]\", \"Na[+1]\", \"K[+1]\", \"Rb[+1]\", \"Cs[+1]\"]}\n", - " }\n", - " )" + "IonDB.count({\"formula\": {\"$in\": [\"Li[+1]\", \"Na[+1]\", \"K[+1]\", \"Rb[+1]\", \"Cs[+1]\"]}})" ] }, { @@ -855,10 +853,7 @@ ], "source": [ "# all solutes with a charge less than 0\n", - "IonDB.count({\"charge\":\n", - " {\"$lt\": 0}\n", - " }\n", - " )" + "IonDB.count({\"charge\": {\"$lt\": 0}})" ] }, { @@ -880,10 +875,7 @@ ], "source": [ "# all solutes with a charge greater than or equal to 1\n", - "IonDB.count({\"charge\":\n", - " {\"$gte\": 1}\n", - " }\n", - " )" + "IonDB.count({\"charge\": {\"$gte\": 1}})" ] }, { @@ -1265,7 +1257,7 @@ ], "source": [ "# list of all unique `formula`\n", - "IonDB.distinct('formula')" + "IonDB.distinct(\"formula\")" ] } ], diff --git a/docs/examples/pyeql_tutorial_osmotic_pressure.ipynb b/docs/examples/pyeql_tutorial_osmotic_pressure.ipynb index ab72746c..b60c3ad9 100644 --- a/docs/examples/pyeql_tutorial_osmotic_pressure.ipynb +++ b/docs/examples/pyeql_tutorial_osmotic_pressure.ipynb @@ -63,6 +63,7 @@ "outputs": [], "source": [ "from pyEQL import Solution\n", + "\n", "# 2 mol/L NaCl\n", "s1 = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"})" ] @@ -136,7 +137,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar')" + "s1.osmotic_pressure.to(\"bar\")" ] }, { @@ -157,7 +158,7 @@ } ], "source": [ - "s1.osmotic_pressure.to('bar').magnitude" + "s1.osmotic_pressure.to(\"bar\").magnitude" ] }, { @@ -217,9 +218,9 @@ "metadata": {}, "outputs": [], "source": [ - "s_ideal = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='ideal')\n", - "s_phreeqc = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='phreeqc')\n", - "s_native = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine='native')" + "s_ideal = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"ideal\")\n", + "s_phreeqc = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"phreeqc\")\n", + "s_native = Solution({\"Na+\": \"2 mol/L\", \"Cl-\": \"2 mol/L\"}, engine=\"native\")" ] }, { @@ -246,7 +247,7 @@ } ], "source": [ - "s_ideal.osmotic_pressure.to('bar')" + "s_ideal.osmotic_pressure.to(\"bar\")" ] }, { @@ -273,7 +274,7 @@ } ], "source": [ - "s_phreeqc.osmotic_pressure.to('bar')" + "s_phreeqc.osmotic_pressure.to(\"bar\")" ] }, { @@ -300,7 +301,7 @@ } ], "source": [ - "s_native.osmotic_pressure.to('bar')" + "s_native.osmotic_pressure.to(\"bar\")" ] }, { @@ -328,15 +329,15 @@ "concentrations = [0.1, 0.2, 0.3, 0.4, 0.5, 1, 1.4, 2, 2.5, 3, 3.5, 4]\n", "\n", "for conc in concentrations:\n", - " s_ideal = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='ideal')\n", - " s_phreeqc = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='phreeqc')\n", - " s_native = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine='native')\n", - " \n", + " s_ideal = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"ideal\")\n", + " s_phreeqc = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"phreeqc\")\n", + " s_native = Solution({\"Na+\": f\"{conc} mol/kg\", \"Cl-\": f\"{conc} mol/kg\"}, engine=\"native\")\n", + "\n", " # store the osmotic pressures in the respective lists\n", " # note that we have to just store the .magnitude because matplotlib can't plot Quantity\n", - " pi_ideal.append(s_ideal.osmotic_pressure.to('bar').magnitude)\n", - " pi_phreeqc.append(s_phreeqc.osmotic_pressure.to('bar').magnitude)\n", - " pi_native.append(s_native.osmotic_pressure.to('bar').magnitude)" + " pi_ideal.append(s_ideal.osmotic_pressure.to(\"bar\").magnitude)\n", + " pi_phreeqc.append(s_phreeqc.osmotic_pressure.to(\"bar\").magnitude)\n", + " pi_native.append(s_native.osmotic_pressure.to(\"bar\").magnitude)" ] }, { @@ -362,11 +363,25 @@ "outputs": [], "source": [ "import math\n", + "\n", "# water activity at [0.1, 0.2, 0.3, 0.4, 0.5, 1, 1.5, 2, 2.5, 3, 3.5, 4] mol/kg\n", - "water_activity_idst = [0.99664, 0.993353, 0.99008, 0.986804, 0.98352, 0.966828, 0.953166, 0.93191, 0.913072, 0.89347, 0.872859, 0.85133]\n", + "water_activity_idst = [\n", + " 0.99664,\n", + " 0.993353,\n", + " 0.99008,\n", + " 0.986804,\n", + " 0.98352,\n", + " 0.966828,\n", + " 0.953166,\n", + " 0.93191,\n", + " 0.913072,\n", + " 0.89347,\n", + " 0.872859,\n", + " 0.85133,\n", + "]\n", "\n", "# calculate osmotic pressure as -RT/Vw ln(a_w). Factor 10 converts to bar.\n", - "pi_idst = [-8.314*298.15/18.2 * math.log(a) * 10 for a in water_activity_idst]" + "pi_idst = [-8.314 * 298.15 / 18.2 * math.log(a) * 10 for a in water_activity_idst]" ] }, { @@ -401,14 +416,14 @@ "from matplotlib import pyplot as plt\n", "\n", "fig, ax = plt.subplots()\n", - "ax.plot(concentrations, pi_ideal, label=\"engine='ideal'\", ls='--', color='gray')\n", - "ax.plot(concentrations, pi_phreeqc, label=\"engine='phreeqc'\", ls=':', color='green')\n", - "ax.plot(concentrations, pi_native, label=\"engine='native'\", ls='-', color='navy')\n", - "ax.plot(concentrations, pi_idst, label=\"experiment\", ls='', color='red', marker=\"x\")\n", + "ax.plot(concentrations, pi_ideal, label=\"engine='ideal'\", ls=\"--\", color=\"gray\")\n", + "ax.plot(concentrations, pi_phreeqc, label=\"engine='phreeqc'\", ls=\":\", color=\"green\")\n", + "ax.plot(concentrations, pi_native, label=\"engine='native'\", ls=\"-\", color=\"navy\")\n", + "ax.plot(concentrations, pi_idst, label=\"experiment\", ls=\"\", color=\"red\", marker=\"x\")\n", "ax.legend()\n", - "ax.set_xlabel('Solute Concentration (M)')\n", - "ax.set_ylabel('Osmotic Pressure (bar)')\n", - "fig.suptitle('pyEQL prediction of NaCl osmotic pressure')" + "ax.set_xlabel(\"Solute Concentration (M)\")\n", + "ax.set_ylabel(\"Osmotic Pressure (bar)\")\n", + "fig.suptitle(\"pyEQL prediction of NaCl osmotic pressure\")" ] }, { diff --git a/docs/examples/speedup.ipynb b/docs/examples/speedup.ipynb index 83bea9c0..77f53479 100644 --- a/docs/examples/speedup.ipynb +++ b/docs/examples/speedup.ipynb @@ -63,7 +63,7 @@ ], "source": [ "%%timeit\n", - "s.get_activity_coefficient('Na+')" + "s.get_activity_coefficient(\"Na+\")" ] }, { @@ -146,7 +146,7 @@ ], "source": [ "%%timeit\n", - "s.get_transport_number('Na+')" + "s.get_transport_number(\"Na+\")" ] }, { @@ -221,7 +221,7 @@ ], "source": [ "%%timeit\n", - "s.get_activity_coefficient('Na+')" + "s.get_activity_coefficient(\"Na+\")" ] }, { @@ -300,7 +300,7 @@ ], "source": [ "%%timeit\n", - "s.get_transport_number('Na+')" + "s.get_transport_number(\"Na+\")" ] }, { @@ -311,6 +311,7 @@ "outputs": [], "source": [ "from pint import UnitRegistry\n", + "\n", "ureg = UnitRegistry()" ] }, @@ -330,7 +331,7 @@ ], "source": [ "%%timeit\n", - "ureg.Quantity(1, 'meter')" + "ureg.Quantity(1, \"meter\")" ] }, { @@ -349,7 +350,7 @@ ], "source": [ "%%timeit\n", - "1*ureg.Quantity('meter')" + "1 * ureg.Quantity(\"meter\")" ] }, { @@ -368,7 +369,7 @@ ], "source": [ "%%timeit\n", - "ureg.Quantity('1 meter')" + "ureg.Quantity(\"1 meter\")" ] }, { diff --git a/src/pyEQL/database/pyeql_db.json b/src/pyEQL/database/pyeql_db.json index 870c1301..67f02320 100644 --- a/src/pyEQL/database/pyeql_db.json +++ b/src/pyEQL/database/pyeql_db.json @@ -1,58 +1,15 @@ [ { - "formula": "Ac[+3]", "charge": 3, - "molecular_weight": "227.0 g/mol", + "chemsys": "Ac", "elements": [ "Ac" ], - "chemsys": "Ac", - "pmg_ion": { - "Ac": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null - }, + "formula": "Ac[+3]", + "formula_hill": "Ac", "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, @@ -61,75 +18,80 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Ag(CN)2[-1]", - "charge": -1, - "molecular_weight": "159.903 g/mol", - "elements": [ - "Ag", - "C", - "N" - ], - "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}$$^{-1}$", - "formula_hill": "C2 Ag N2", - "formula_pretty": "Ag(CN)2^-1", + "molecular_weight": "227.0 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { - "Ag": 1, - "C": 2, - "N": -3 + "Ac": 3 + }, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ac": 1, + "charge": 3 }, - "n_atoms": 5, - "n_elements": 3, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.26 \u00c5" + }, + "radius_ionic_marcus": { + "data_type": "experimental", + "reference": "Marcus2015", + "value": "1.18 \u00b1 0.02 \u212b" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.11 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.47 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", + "reference": "10.1021/acs.jpca.9b05140", + "value": "-3086.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "Ag-C-N", + "elements": [ + "Ag", + "C", + "N" + ], + "formula": "Ag(CN)2[-1]", + "formula_hill": "C2 Ag N2", + "formula_html": "Ag(CN)2-1", + "formula_latex": "Ag(CN)$_{2}$$^{-1}$", + "formula_pretty": "Ag(CN)2^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -138,290 +100,290 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": { - "value": "-0.038 dm**3/mol", + "data_type": "fitted", "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" + "value": "-0.038 dm**3/mol" } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "AgNO3(aq)", - "charge": 0, - "molecular_weight": "169.8731 g/mol", - "elements": [ - "Ag", - "N", - "O" - ], - "chemsys": "Ag-N-O", - "pmg_ion": { - "Ag": 1, - "N": 1, - "O": 3, - "charge": 0, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "AgNO3", - "formula_latex": "AgNO$_{3}$", - "formula_hill": "Ag N O3", - "formula_pretty": "AgNO3", + "molecular_weight": "159.903 g/mol", + "n_atoms": 5, + "n_elements": 3, "oxi_state_guesses": { "Ag": 1, - "N": 5, - "O": -2 + "C": 2, + "N": -3 + }, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ag": 1, + "C": 2, + "N": 2, + "charge": -1 }, - "n_atoms": 5, - "n_elements": 3, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.11 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.11 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 0, + "chemsys": "Ag-N-O", + "elements": [ + "Ag", + "N", + "O" + ], + "formula": "AgNO3(aq)", + "formula_hill": "Ag N O3", + "formula_html": "AgNO3", + "formula_latex": "AgNO$_{3}$", + "formula_pretty": "AgNO3", "model_parameters": { "activity_pitzer": { "Beta0": { - "value": "-0.07923 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "-0.07923 dimensionless" }, "Beta1": { - "value": "0.008339 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.008339 dimensionless" }, "Beta2": { - "value": "0.0 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.0 dimensionless" }, "Cphi": { - "value": "0.004516 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.004516 dimensionless" }, "Max_C": { - "value": "9.0 mol/kg", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "9.0 mol/kg" } }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": { - "value": "-0.02262 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "-0.02262 dimensionless" }, "Beta1": { - "value": "0.03271 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.03271 dimensionless" }, "Beta2": { - "value": "0.0 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.0 dimensionless" }, "Cphi": { - "value": "0.0494 dimensionless", + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.0494 dimensionless" }, - "V_o": { - "value": "28.3 dimensionless", + "Max_C": { + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "0.1822 mol/kg" }, - "Max_C": { - "value": "0.1822 mol/kg", + "V_o": { + "data_type": "fitted", "reference": "10.1021/je2009329", - "data_type": "fitted" + "value": "28.3 dimensionless" } }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Ag[+1]", - "charge": 1, - "molecular_weight": "107.8682 g/mol", - "elements": [ - "Ag" - ], - "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", + "molecular_weight": "169.8731 g/mol", + "n_atoms": 5, + "n_elements": 3, "oxi_state_guesses": { - "Ag": 1 + "Ag": 1, + "N": 5, + "O": -2 + }, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ag": 1, + "N": 1, + "O": 3, + "charge": 0 }, - "n_atoms": 1, - "n_elements": 1, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "1.29 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "radius_hydrated": { - "value": "3.41 Å", - "reference": "Nightingale1959", - "data_type": "experimental" + "value": "None" }, "radius_vdw": { - "value": "2.11 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null, - "radius_ionic_marcus": { - 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"radius_ionic": { - "value": "None", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": null, - "radius_vdw": { - "value": "1.85 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "2.48 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.48 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.85 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-2901.0 ± 30 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-2901.0 \u00b1 30 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "Au-C-N", + "elements": [ + "Au", + "C", + "N" + ], + "formula": "Au(CN)2[-1]", + "formula_hill": "C2 Au N2", + "formula_html": "Au(CN)2-1", + "formula_latex": "Au(CN)$_{2}$$^{-1}$", + "formula_pretty": "Au(CN)2^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -806,79 +845,83 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": { + "data_type": "fitted", + "reference": "https://doi.org/10.1021/cr00040a004", + "value": "-0.04 dm**3/mol" + } } - } - }, - { - "formula": "Au(CN)2[-1]", - "charge": -1, - "molecular_weight": "249.00136899999998 g/mol", - "elements": [ - "Au", - "C", - "N" - ], - "chemsys": "Au-C-N", - "pmg_ion": { - "Au": 1, - "C": 2, - "N": 2, - "charge": -1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Au(CN)2-1", - "formula_latex": "Au(CN)$_{2}$$^{-1}$", - "formula_hill": "C2 Au N2", - "formula_pretty": "Au(CN)2^-1", + "molecular_weight": "249.00136899999998 g/mol", + "n_atoms": 5, + "n_elements": 3, "oxi_state_guesses": { "Au": -1, "C": 3, "N": -3 }, - "n_atoms": 5, - "n_elements": 3, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Au": 1, + "C": 2, + "N": 2, + "charge": -1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.14 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.14 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.331e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.331e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Au-C-N", + "elements": [ + "Au", + "C", + "N" + ], + "formula": "Au(CN)4[-1]", + "formula_hill": "C4 Au N4", + "formula_html": "Au(CN)4-1", + "formula_latex": "Au(CN)$_{4}$$^{-1}$", + "formula_pretty": "Au(CN)4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -887,83 +930,77 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "-0.04 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": null } - } - }, - { - "formula": "Au(CN)4[-1]", - "charge": -1, - "molecular_weight": "301.036169 g/mol", - "elements": [ - "Au", - "C", - "N" - ], - "chemsys": "Au-C-N", - "pmg_ion": { - "Au": 1, - "C": 4, - "N": 4, - "charge": -1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Au(CN)4-1", - "formula_latex": "Au(CN)$_{4}$$^{-1}$", - "formula_hill": "C4 Au N4", - "formula_pretty": "Au(CN)4^-1", + "molecular_weight": "301.036169 g/mol", + "n_atoms": 9, + "n_elements": 3, "oxi_state_guesses": { "Au": 3, "C": 2, "N": -3 }, - "n_atoms": 9, - "n_elements": 3, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Au": 1, + "C": 4, + "N": 4, + "charge": -1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.14 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.14 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "9.59e-06 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "9.59e-06 cm**2/s" } - }, + } + }, + { + "charge": 1, + "chemsys": "Au", + "elements": [ + "Au" + ], + "formula": "Au[+1]", + "formula_hill": "Au", + "formula_html": "Au+1", + "formula_latex": "Au$^{+1}$", + "formula_pretty": "Au^+1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -972,74 +1009,74 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Au[+1]", - "charge": 1, - "molecular_weight": "196.966569 g/mol", - "elements": [ - "Au" - ], - "chemsys": "Au", - "pmg_ion": { - "Au": 1, - "charge": 1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Au+1", - "formula_latex": "Au$^{+1}$", - "formula_hill": "Au", - "formula_pretty": "Au^+1", + "molecular_weight": "196.966569 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Au": 1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Au": 1, + "charge": 1 + }, "size": { - "radius_ionic": { - "value": "1.51 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": null, - "radius_vdw": { - "value": "2.14 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.51 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "1.37 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "1.37 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.14 \u212b" } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 2, + "chemsys": "Au", + "elements": [ + "Au" + ], + "formula": "Au[+2]", + "formula_hill": "Au", + "formula_html": "Au+2", + "formula_latex": "Au$^{+2}$", + "formula_pretty": "Au^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -1048,73 +1085,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Au[+2]", - "charge": 2, - "molecular_weight": "196.966569 g/mol", - "elements": [ - "Au" - ], - "chemsys": "Au", - "pmg_ion": { - "Au": 1, - "charge": 2, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Au+2", - "formula_latex": "Au$^{+2}$", - "formula_hill": "Au", - "formula_pretty": "Au^+2", + "molecular_weight": "196.966569 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Au": 2 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Au": 1, + "charge": 2 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.14 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.14 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-1954.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-1954.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Au", + "elements": [ + "Au" + ], + "formula": "Au[+3]", + "formula_hill": "Au", + "formula_html": "Au+3", + "formula_latex": "Au$^{+3}$", + "formula_pretty": "Au^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -1123,73 +1160,75 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Au[+3]", - "charge": 3, - "molecular_weight": "196.966569 g/mol", - "elements": [ - "Au" - ], - "chemsys": "Au", - "pmg_ion": { - "Au": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Au+3", - "formula_latex": "Au$^{+3}$", - "formula_hill": "Au", - "formula_pretty": "Au^+3", + "molecular_weight": "196.966569 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Au": 3 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Au": 1, + "charge": 3 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "0.99 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "0.99 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.14 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.14 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-4324.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-4324.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "B-C-H", + "elements": [ + "B", + "C", + "H" + ], + "formula": "B(H5C6)4[-1]", + "formula_hill": "C24 H20 B", + "formula_html": "B(H5C6)4-1", + "formula_latex": "B(H$_{5}$C$_{6}$)$_{4}$$^{-1}$", + "formula_pretty": "B(H5C6)4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -1198,79 +1237,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "B(H5C6)4[-1]", - "charge": -1, + }, "molecular_weight": "319.22659999999996 g/mol", - "elements": [ - "B", - "C", - "H" - ], - "chemsys": "B-C-H", - "pmg_ion": { - "B": 1, - "C": 24, - "H": 20, - "charge": -1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null - }, - "formula_html": "B(H5C6)4-1", - "formula_latex": "B(H$_{5}$C$_{6}$)$_{4}$$^{-1}$", - "formula_hill": "C24 H20 B", - "formula_pretty": "B(H5C6)4^-1", + "n_atoms": 45, + "n_elements": 3, "oxi_state_guesses": { "B": 3, "C": -1, "H": 1 }, - "n_atoms": 45, - "n_elements": 3, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "B": 1, + "C": 24, + "H": 20, + "charge": -1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.92 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.92 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "5.59e-06 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "5.59e-06 cm**2/s" } - }, + } + }, + { + "charge": 0, + "chemsys": "B-H-O", + "elements": [ + "B", + "O", + "H" + ], + "formula": "B(OH)3(aq)", + "formula_hill": "B H3 O3", + "formula_html": "B(OH)3", + "formula_latex": "B(OH)$_{3}$", + "formula_pretty": "B(OH)3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -1279,79 +1318,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "B(OH)3(aq)", - "charge": 0, + }, "molecular_weight": "61.83302 g/mol", - "elements": [ - "B", - "O", - "H" - ], - "chemsys": "B-H-O", + "n_atoms": 7, + "n_elements": 3, + "oxi_state_guesses": { + "B": 3, + "H": 1, + "O": -2 + }, "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, "B": 1, - "O": 3, "H": 3, - "charge": 0, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null - }, - "formula_html": "B(OH)3", - "formula_latex": "B(OH)$_{3}$", - "formula_hill": "B H3 O3", - "formula_pretty": "B(OH)3", - "oxi_state_guesses": { - "B": 3, - "O": -2, - "H": 1 + "O": 3, + "charge": 0 }, - "n_atoms": 7, - "n_elements": 3, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.92 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.92 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "nan ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "nan \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "B-H-O", + "elements": [ + "B", + "O", + "H" + ], + "formula": "B(OH)4[-1]", + "formula_hill": "B H4 O4", + "formula_html": "B(OH)4-1", + "formula_latex": "B(OH)$_{4}$$^{-1}$", + "formula_pretty": "B(OH)4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -1360,79 +1399,78 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"value": "1.82 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.51 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.51 \u212b" }, - "radius_vdw": { - "value": "1.85 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.82 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "1.91 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "1.91 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.85 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-304.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-304.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "1.483e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.483e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Br", + "elements": [ + "Br" + ], + "formula": "Br[-0.33333333]", + "formula_hill": "Br3", + "formula_html": "Br-1", + "formula_latex": "Br$^{-1}$", + "formula_pretty": "Br^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -2675,77 +2716,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "0.009 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": null } - } - }, - { - "formula": "Br[-0.33333333]", - "charge": -1, - "molecular_weight": "79.904 g/mol", - "elements": [ - "Br" - ], - "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", + "molecular_weight": "79.904 g/mol", + "n_atoms": 3, + "n_elements": 1, "oxi_state_guesses": { "Br": -0.3333333333333333 }, - "n_atoms": 3, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Br": 3, + "charge": -1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "1.82 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.82 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.85 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.85 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.145e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.145e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Br", + "elements": [ + "Br" + ], + "formula": "Br[-1]", + "formula_hill": "Br", + "formula_html": "Br-1", + "formula_latex": "Br$^{-1}$", + "formula_pretty": "Br^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -2754,90 +2791,100 @@ "Cphi": null, "Max_C": null }, + "dielectric_zuber": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "value": "7.31 dimensionless" + }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": { + "data_type": "fitted", + "reference": "https://doi.org/10.1021/cr00040a004", + "value": "-0.033 dm**3/mol" + } } - } - }, - { - "formula": "Br[-1]", - "charge": -1, - "molecular_weight": "79.904 g/mol", - "elements": [ - "Br" - ], - "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", + "molecular_weight": "79.904 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Br": -1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Br": 1, + "charge": -1 + }, "size": { - "radius_ionic": { - "value": "1.82 Å", - "reference": "pymatgen", - "data_type": "experimental" + "molar_volume": { + "data_type": "experimental", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "value": "28.5 cm**3/mol" }, "radius_hydrated": { - "value": "3.3 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.3 \u212b" }, - "radius_vdw": { - "value": "1.85 Å", + "radius_ionic": { + "data_type": "experimental", "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" + "value": "1.82 \u00c5" }, "radius_ionic_marcus": { - "value": "1.96 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "1.96 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.85 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-274.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-274.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "2.08e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "2.08e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "C-N", + "elements": [ + "N", + "C" + ], + "formula": "C2N3[-1]", + "formula_hill": "C2 N3", + "formula_html": "C2N3-1", + "formula_latex": "C$_{2}$N$_{3}$$^{-1}$", + "formula_pretty": "C2N3^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -2846,85 +2893,77 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"n_atoms": 5, - "n_elements": 2, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.55 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.55 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.451e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.451e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "C-H-O", + "elements": [ + "C", + "H", + "O" + ], + "formula": "CH3COO[-1]", + "formula_hill": "C2 H3 O2", + "formula_html": "CH3COO-1", + "formula_latex": "CH$_{3}$COO$^{-1}$", + "formula_pretty": "CH3COO^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -2933,79 +2972,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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}, - "ΔG_formation": null + "value": "-3332.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "6.2e-06 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "6.2e-06 cm**2/s" } - }, + } + }, + { + "charge": 4, + "chemsys": "Ce", + "elements": [ + "Ce" + ], + "formula": "Ce[+4]", + "formula_hill": "Ce", + "formula_html": "Ce+4", + "formula_latex": "Ce$^{+4}$", + "formula_pretty": "Ce^+4", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5005,82 +5046,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "0.57 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - 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"molar_volume": null, "radius_ionic_marcus": { - "value": "0.8 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "0.8 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.42 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-6336.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-6336.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "Cl-O", + "elements": [ + "Cl", + "O" + ], + "formula": "ClO2[-1]", + "formula_hill": "Cl O2", + "formula_html": "ClO2-1", + "formula_latex": "ClO$_{2}$$^{-1}$", + "formula_pretty": "ClO2^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5089,76 +5127,76 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"data_type": "experimental" + "value": "1.67 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.75 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.75 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.385e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.385e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Cl-O", + "elements": [ + "Cl", + "O" + ], + "formula": "ClO3[-1]", + "formula_hill": "Cl O3", + "formula_html": "ClO3-1", + "formula_latex": "ClO$_{3}$$^{-1}$", + "formula_pretty": "ClO3^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5167,80 +5205,84 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"value": "1.67 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.41 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.41 \u212b" }, - "radius_vdw": { - "value": "1.75 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.67 \u00c5" }, - "molar_volume": null + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.75 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.72e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.72e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Cl-O", + "elements": [ + "Cl", + "O" + ], + "formula": "ClO4[-1]", + "formula_hill": "Cl O4", + "formula_html": "ClO4-1", + "formula_latex": "ClO$_{4}$$^{-1}$", + "formula_pretty": "ClO4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5249,93 +5291,92 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"radius_ionic": { - "value": "1.67 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.38 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.38 \u212b" }, - "radius_vdw": { - "value": "1.75 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.67 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "2.4 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.4 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.75 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-185.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-185.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "1.792e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.792e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "Cl", + "elements": [ + "Cl" + ], + "formula": "Cl[-1]", + "formula_hill": "Cl", + "formula_html": "Cl-1", + "formula_latex": "Cl$^{-1}$", + "formula_pretty": "Cl^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5344,94 +5385,113 @@ "Cphi": null, "Max_C": null }, + "dielectric_zuber": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "value": "6.8 dimensionless" + }, + "diffusion_temp_smolyakov": { + "a1": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.cemconres.2017.08.030", + "value": "1.6 dimensionless" + }, + "a2": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.cemconres.2017.08.030", + "value": "6.9 dimensionless" + }, + "d": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.cemconres.2017.08.030", + "value": "194 dimensionless" + } + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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Progress in Colloid & Polymer Science (94), 20-39.", + "value": "21.6 cm**3/mol" }, "radius_hydrated": { - "value": "3.32 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.32 \u212b" }, - "radius_vdw": { - "value": "1.75 Å", + "radius_ionic": { + "data_type": "experimental", "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" + "value": "1.67 \u00c5" }, "radius_ionic_marcus": { - "value": "1.81 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "1.81 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.75 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-300.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-300.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "2.032e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "2.032e-05 cm**2/s" } - }, + } + }, + { + "charge": -3, + "chemsys": "C-Co-N", + "elements": [ + "Co", + "C", + "N" + ], + "formula": "Co(CN)6[-3]", + "formula_hill": "C6 Co N6", + "formula_html": "Co(CN)6-3", + "formula_latex": "Co(CN)$_{6}$$^{-3}$", + "formula_pretty": "Co(CN)6^-3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -5440,100 +5500,83 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"ΔG_hydration": { - "value": "-7118.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-7118.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 2, + "chemsys": "Hg", + "elements": [ + "Hg" + ], + "formula": "Hg[+2]", + "formula_hill": "Hg", + "formula_html": "Hg+2", + "formula_latex": "Hg$^{+2}$", + "formula_pretty": "Hg^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -13709,82 +13746,82 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Hg[+2]", - 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"data_type": "experimental" + "value": "1.02 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.23 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-1848.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-1848.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "8.47e-06 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "8.47e-06 cm**2/s" } - }, + } + }, + { + "charge": 3, + "chemsys": "Ho", + "elements": [ + "Ho" + ], + "formula": "Ho[+3]", + "formula_hill": "Ho", + "formula_html": "Ho+3", + "formula_latex": "Ho$^{+3}$", + "formula_pretty": "Ho^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -13793,82 +13830,87 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": { + "data_type": "fitted", + "reference": "https://doi.org/10.1021/cr00040a004", + "value": "0.667 dm**3/mol" + } } - } - }, - { - "formula": "Ho[+3]", - "charge": 3, - "molecular_weight": "164.93032 g/mol", - "elements": [ - "Ho" - ], - "chemsys": "Ho", - "pmg_ion": { - "Ho": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Ho+3", - "formula_latex": "Ho$^{+3}$", - "formula_hill": "Ho", - "formula_pretty": "Ho^+3", + "molecular_weight": "164.93032 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Ho": 3 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ho": 1, + "charge": 3 + }, "size": { - "radius_ionic": { - "value": "1.041 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": null, - "radius_vdw": { - "value": "2.3 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.041 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "1.055 ± 0.01 Å", + "data_type": "experimental", "reference": "10.1021/ic200260r", - "data_type": "experimental" + "value": "1.055 \u00b1 0.01 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.3 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-3602.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-3602.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "5.89e-06 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "5.89e-06 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "I-O", + "elements": [ + "I", + "O" + ], + "formula": "IO3[-1]", + "formula_hill": "I O3", + "formula_html": "IO3-1", + "formula_latex": "IO$_{3}$$^{-1}$", + "formula_pretty": "IO3^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -13877,93 +13919,93 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": { - "value": "0.667 dm**3/mol", + "data_type": "fitted", "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" + "value": "0.14 dm**3/mol" } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "IO3[-1]", - "charge": -1, + }, "molecular_weight": "174.90267 g/mol", - "elements": [ - "I", - "O" - ], - "chemsys": "I-O", - "pmg_ion": { - "I": 1, - "O": 3, - "charge": -1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null - }, - "formula_html": "IO3-1", - "formula_latex": "IO$_{3}$$^{-1}$", - "formula_hill": "I O3", - "formula_pretty": "IO3^-1", + "n_atoms": 4, + "n_elements": 2, "oxi_state_guesses": { "I": 5, "O": -2 }, - "n_atoms": 4, - "n_elements": 2, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "I": 1, + "O": 3, + "charge": -1 + }, "size": { - "radius_ionic": { - "value": "2.06 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.74 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.74 \u212b" }, - "radius_vdw": { - "value": "1.98 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "2.06 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "1.81 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "1.81 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.98 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-362.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-362.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "1.078e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.078e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "I-O", + "elements": [ + "I", + "O" + ], + "formula": "IO4[-1]", + "formula_hill": "I O4", + "formula_html": "IO4-1", + "formula_latex": "IO$_{4}$$^{-1}$", + "formula_pretty": "IO4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -13972,84 +14014,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"value": "2.06 Å", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.52 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.52 \u212b" }, - "radius_vdw": { - "value": "1.98 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "2.06 \u00c5" }, - "molar_volume": null + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.98 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.451e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.451e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "I", + "elements": [ + "I" + ], + "formula": "I[-1]", + "formula_hill": "I", + "formula_html": "I-1", + "formula_latex": "I$^{-1}$", + "formula_pretty": "I^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -14058,90 +14095,99 @@ "Cphi": null, "Max_C": null }, + "dielectric_zuber": { + "data_type": "fitted", + "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", + "value": "7.65 dimensionless" + }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": { + "data_type": "fitted", + "reference": "https://doi.org/10.1021/cr00040a004", + "value": "-0.073 dm**3/mol" + } } - } - }, - { - "formula": "I[-1]", - "charge": -1, - "molecular_weight": "126.90447 g/mol", - "elements": [ - "I" - ], - "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", + "molecular_weight": "126.90447 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "I": -1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "I": 1, + "charge": -1 + }, "size": { - "radius_ionic": { - "value": "2.06 Å", - "reference": "pymatgen", - "data_type": "experimental" + "molar_volume": { + "data_type": "experimental", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "value": "40.0 cm**3/mol" }, "radius_hydrated": { - "value": "3.31 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.31 \u212b" }, - "radius_vdw": { - "value": "1.98 Å", + "radius_ionic": { + "data_type": "experimental", "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" + "value": "2.06 \u00c5" }, "radius_ionic_marcus": { - "value": "2.2 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.2 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "1.98 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-236.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-236.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": { - "value": "2.045e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "2.045e-05 cm**2/s" } - }, + } + }, + { + "charge": 1, + "chemsys": "In", + "elements": [ + "In" + ], + "formula": "In[+1]", + "formula_hill": "In", + "formula_html": "In+1", + "formula_latex": "In$^{+1}$", + "formula_pretty": "In^+1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -14150,82 +14196,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "-0.073 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null - }, - "dielectric_zuber": { - "value": "7.65 dimensionless", - "reference": "https://doi.org/10.1016/j.fluid.2014.05.037", - "data_type": "fitted" + "B": null } - } - }, - { - "formula": "In[+1]", - "charge": 1, - "molecular_weight": "114.818 g/mol", - "elements": [ - "In" - ], - "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", + "molecular_weight": "114.818 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "In": 1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "In": 1, + "charge": 1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.93 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.93 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "nan ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "nan \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 2, + "chemsys": "In", + "elements": [ + "In" + ], + "formula": "In[+2]", + "formula_hill": "In", + "formula_html": "In+2", + "formula_latex": "In$^{+2}$", + "formula_pretty": "In^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -14234,73 +14271,73 @@ "Cphi": null, "Max_C": null }, - "molar_volume_pitzer": { - "Beta0": null, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, + "molar_volume_pitzer": { + "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "In[+2]", - "charge": 2, - "molecular_weight": "114.818 g/mol", - "elements": [ - "In" - ], - "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", + "molecular_weight": "114.818 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "In": 2 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "In": 1, + "charge": 2 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "1.93 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "1.93 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-1787.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-1787.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "In", + "elements": [ + "In" + ], + "formula": "In[+3]", + "formula_hill": "In", + "formula_html": "In+3", + "formula_latex": "In$^{+3}$", + "formula_pretty": "In^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -14309,78 +14346,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"data_type": "experimental" + "value": "1.984e-05 cm**2/s" } - }, + } + }, + { + "charge": 3, + "chemsys": "Mo", + "elements": [ + "Mo" + ], + "formula": "Mo[+3]", + "formula_hill": "Mo", + "formula_html": "Mo+3", + "formula_latex": "Mo$^{+3}$", + "formula_pretty": "Mo^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -20484,73 +20521,74 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Mo[+3]", - "charge": 3, - "molecular_weight": "95.94 g/mol", - "elements": [ - "Mo" - ], - "chemsys": "Mo", - "pmg_ion": { - "Mo": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Mo+3", - 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"value": "2.39 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null, - "radius_ionic_marcus": { - "value": "0.95 ± 0.02 Å", - "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.39 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-6629.0 ± 6 kJ/mol", - "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", + "reference": "10.1021/acs.jpca.9b05140", + "value": "-3203.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 4, + "chemsys": "Np", + "elements": [ + "Np" + ], + "formula": "Np[+4]", + "formula_hill": "Np", + "formula_html": "Np+4", + "formula_latex": "Np$^{+4}$", + "formula_pretty": "Np^+4", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -24891,93 +24848,79 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.4 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.4 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-1420.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-1420.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Pr", + "elements": [ + "Pr" + ], + "formula": "Pr[+3]", + "formula_hill": "Pr", + "formula_html": "Pr+3", + "formula_latex": "Pr$^{+3}$", + "formula_pretty": "Pr^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -26816,82 +26853,86 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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"data_type": "experimental" + "value": "6.17e-06 cm**2/s" } - }, + } + }, + { + "charge": 2, + "chemsys": "Pt", + "elements": [ + "Pt" + ], + "formula": "Pt[+2]", + "formula_hill": "Pt", + "formula_html": "Pt+2", + "formula_latex": "Pt$^{+2}$", + "formula_pretty": "Pt^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -26900,82 +26941,78 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "0.581 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": null } - } - }, - { - "formula": "Pt[+2]", - "charge": 2, - "molecular_weight": "195.084 g/mol", - "elements": [ - "Pt" - ], - "chemsys": "Pt", - "pmg_ion": { - 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"ΔG_hydration": { - "value": "-2048.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-2048.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 4, + "chemsys": "Pu", + "elements": [ + "Pu" + ], + "formula": "Pu[+4]", + "formula_hill": "Pu", + "formula_html": "Pu+4", + "formula_latex": "Pu$^{+4}$", + "formula_pretty": "Pu^+4", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -26984,78 +27021,78 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - 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"value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.16 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.16 \u212b" + } }, "thermo": { - "ΔG_hydration": null, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { "diffusion_coefficient": { - "value": "1.462e-05 cm**2/s", + "data_type": "experimental", "reference": "CRC", - "data_type": "experimental" + "value": "1.462e-05 cm**2/s" } - }, + } + }, + { + "charge": -1, + "chemsys": "O-Re", + "elements": [ + "Re", + "O" + ], + "formula": "ReO4[-1]", + "formula_hill": "O4 Re", + "formula_html": "ReO4-1", + "formula_latex": "ReO$_{4}$$^{-1}$", + "formula_pretty": "ReO4^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28484,89 +28526,84 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { - "B": { - "value": "-0.055 dm**3/mol", - "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" - } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "B": null } - } - }, - { - "formula": "ReO4[-1]", - "charge": -1, + }, "molecular_weight": "250.2046 g/mol", - "elements": [ - "Re", - "O" - ], - "chemsys": "O-Re", + "n_atoms": 5, + "n_elements": 2, + "oxi_state_guesses": { + "O": -2, + "Re": 7 + }, "pmg_ion": { - "Re": 1, - "O": 4, - "charge": -1, - "@module": "pymatgen.core.ion", "@class": "Ion", - "@version": null - }, - "formula_html": "ReO4-1", - "formula_latex": "ReO$_{4}$$^{-1}$", - "formula_hill": "O4 Re", - "formula_pretty": "ReO4^-1", - "oxi_state_guesses": { - "Re": 7, - "O": -2 + "@module": "pymatgen.core.ion", + "@version": null, + "O": 4, + "Re": 1, + "charge": -1 }, - "n_atoms": 5, - "n_elements": 2, "size": { - "radius_ionic": { - "value": "None", - "reference": "pymatgen", - "data_type": "experimental" - }, + "molar_volume": null, "radius_hydrated": { - "value": "3.52 Å", + "data_type": "experimental", "reference": "Nightingale1959", - "data_type": "experimental" + "value": "3.52 \u212b" }, - "radius_vdw": { - "value": "2.16 Å", + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "2.6 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.6 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.16 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-182.0 ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-182.0 \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 1, + "chemsys": "Re", + "elements": [ + "Re" + ], + "formula": "Re[+1]", + "formula_hill": "Re", + "formula_html": "Re+1", + "formula_latex": "Re$^{+1}$", + "formula_pretty": "Re^+1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28575,73 +28612,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Re[+1]", - "charge": 1, - "molecular_weight": "186.207 g/mol", - "elements": [ - "Re" - ], - "chemsys": "Re", - "pmg_ion": { - "Re": 1, - "charge": 1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Re+1", - "formula_latex": "Re$^{+1}$", - "formula_hill": "Re", - "formula_pretty": "Re^+1", + "molecular_weight": "186.207 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Re": 1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Re": 1, + "charge": 1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.16 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.16 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "nan ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "nan \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Re", + "elements": [ + "Re" + ], + "formula": "Re[+3]", + "formula_hill": "Re", + "formula_html": "Re+3", + "formula_latex": "Re$^{+3}$", + "formula_pretty": "Re^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28650,73 +28687,73 @@ "Cphi": null, "Max_C": null }, - "molar_volume_pitzer": { - "Beta0": null, - "Beta1": null, - "Beta2": null, - "Cphi": null, - "V_o": null, - "Max_C": null - }, - "viscosity_jones_dole": { - "B": null - }, "diffusion_temp_smolyakov": { "a1": null, "a2": null, "d": null - } - } - }, - { - "formula": "Re[+3]", - "charge": 3, - "molecular_weight": "186.207 g/mol", - "elements": [ - "Re" - ], - "chemsys": "Re", - "pmg_ion": { - "Re": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null + }, + "molar_volume_pitzer": { + "Beta0": null, + "Beta1": null, + "Beta2": null, + "Cphi": null, + "Max_C": null, + "V_o": null + }, + "viscosity_jones_dole": { + "B": null + } }, - "formula_html": "Re+3", - "formula_latex": "Re$^{+3}$", - "formula_hill": "Re", - "formula_pretty": "Re^+3", + "molecular_weight": "186.207 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Re": 3 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Re": 1, + "charge": 3 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.16 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.16 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-4298.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-4298.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": -1, + "chemsys": "Re", + "elements": [ + "Re" + ], + "formula": "Re[-1]", + "formula_hill": "Re", + "formula_html": "Re-1", + "formula_latex": "Re$^{-1}$", + "formula_pretty": "Re^-1", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28725,73 +28762,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Re[-1]", - "charge": -1, - "molecular_weight": "186.207 g/mol", - "elements": [ - "Re" - ], - "chemsys": "Re", - "pmg_ion": { - "Re": 1, - "charge": -1, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Re-1", - "formula_latex": "Re$^{-1}$", - "formula_hill": "Re", - "formula_pretty": "Re^-1", + "molecular_weight": "186.207 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Re": -1 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Re": 1, + "charge": -1 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.16 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.16 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "nan ± 6 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "nan \u00b1 6 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Rh", + "elements": [ + "Rh" + ], + "formula": "Rh[+3]", + "formula_hill": "Rh", + "formula_html": "Rh+3", + "formula_latex": "Rh$^{+3}$", + "formula_pretty": "Rh^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28800,73 +28837,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Rh[+3]", - "charge": 3, - "molecular_weight": "102.9055 g/mol", - "elements": [ - "Rh" - ], - "chemsys": "Rh", - "pmg_ion": { - "Rh": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Rh+3", - "formula_latex": "Rh$^{+3}$", - "formula_hill": "Rh", - "formula_pretty": "Rh^+3", + "molecular_weight": "102.9055 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Rh": 3 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Rh": 1, + "charge": 3 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "0.805 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "0.805 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.1 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.1 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-4450.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-4450.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 2, + "chemsys": "Ru", + "elements": [ + "Ru" + ], + "formula": "Ru[+2]", + "formula_hill": "Ru", + "formula_html": "Ru+2", + "formula_latex": "Ru$^{+2}$", + "formula_pretty": "Ru^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28875,73 +28912,73 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Ru[+2]", - "charge": 2, - "molecular_weight": "101.07 g/mol", - "elements": [ - "Ru" - ], - "chemsys": "Ru", - "pmg_ion": { - "Ru": 1, - "charge": 2, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Ru+2", - "formula_latex": "Ru$^{+2}$", - "formula_hill": "Ru", - "formula_pretty": "Ru^+2", + "molecular_weight": "101.07 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Ru": 2 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ru": 1, + "charge": 2 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "None", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "None" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.13 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.13 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-2000.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-2000.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Ru", + "elements": [ + "Ru" + ], + "formula": "Ru[+3]", + "formula_hill": "Ru", + "formula_html": "Ru+3", + "formula_latex": "Ru$^{+3}$", + "formula_pretty": "Ru^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -28950,73 +28987,74 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Ru[+3]", - "charge": 3, - "molecular_weight": "101.07 g/mol", - "elements": [ - "Ru" - ], - "chemsys": "Ru", - "pmg_ion": { - "Ru": 1, - "charge": 3, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null }, - "formula_html": "Ru+3", - "formula_latex": "Ru$^{+3}$", - "formula_hill": "Ru", - "formula_pretty": "Ru^+3", + "molecular_weight": "101.07 g/mol", + "n_atoms": 1, + "n_elements": 1, "oxi_state_guesses": { "Ru": 3 }, - "n_atoms": 1, - "n_elements": 1, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Ru": 1, + "charge": 3 + }, "size": { + "molar_volume": null, + "radius_hydrated": null, "radius_ionic": { - "value": "0.82 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "0.82 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.13 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.13 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-4295.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - 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"value": "1.36 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "1.36 \u00c5" }, - "radius_hydrated": null, "radius_vdw": { - "value": "2.36 Å", + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" - }, - "molar_volume": null + "value": "2.36 \u212b" + } }, "thermo": { - "ΔG_hydration": { - "value": "-1463.0 ± 10 kJ/mol", + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "value": "-1463.0 \u00b1 10 kJ/mol" + } }, "transport": { "diffusion_coefficient": null - }, + } + }, + { + "charge": 3, + "chemsys": "Sm", + "elements": [ + "Sm" + ], + "formula": "Sm[+3]", + "formula_hill": "Sm", + "formula_html": "Sm+3", + "formula_latex": "Sm$^{+3}$", + "formula_pretty": "Sm^+3", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -30739,82 +30776,86 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - 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Progress in Colloid & Polymer Science (94), 20-39.", - "data_type": "experimental" - }, - "radius_ionic_marcus": { - "value": "0.75 ± 0.02 Å", - "reference": "Marcus2015", - "data_type": "experimental" + "value": "2.01 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-2043.0 ± 10 kJ/mol", - "reference": "10.1021/acs.jpca.9b05140", - "data_type": "experimental" - }, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": null }, "transport": { - "diffusion_coefficient": { - "value": "7.03e-06 cm**2/s", - "reference": "CRC", - "data_type": "experimental" - } - }, + "diffusion_coefficient": null + } + }, + { + "charge": 2, + "chemsys": "Zn", + "elements": [ + "Zn" + ], + "formula": "Zn[+2]", + "formula_hill": "Zn", + "formula_html": "Zn+2", + "formula_latex": "Zn$^{+2}$", + "formula_pretty": "Zn^+2", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -35599,82 +35544,94 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": { - "value": "0.369 dm**3/mol", + "data_type": "fitted", "reference": "https://doi.org/10.1021/cr00040a004", - "data_type": "fitted" + "value": "0.369 dm**3/mol" } - }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null } - } - }, - { - "formula": "Zr[+4]", - "charge": 4, - "molecular_weight": "91.224 g/mol", - "elements": [ - "Zr" - ], - "chemsys": "Zr", - "pmg_ion": { - "Zr": 1, - "charge": 4, - "@module": "pymatgen.core.ion", - "@class": "Ion", - "@version": null - }, - "formula_html": "Zr+4", - "formula_latex": "Zr$^{+4}$", - "formula_hill": "Zr", - "formula_pretty": "Zr^+4", - "oxi_state_guesses": { - "Zr": 4 }, + "molecular_weight": "65.409 g/mol", "n_atoms": 1, "n_elements": 1, + "oxi_state_guesses": { + "Zn": 2 + }, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Zn": 1, + "charge": 2 + }, "size": { - "radius_ionic": { - "value": "0.86 Å", - "reference": "pymatgen", - "data_type": "experimental" + "molar_volume": { + "data_type": "experimental", + "reference": "Calculation of the Partial Molal Volume of Organic Compounds and Polymers. Progress in Colloid & Polymer Science (94), 20-39.", + "value": "-29.2 cm**3/mol" }, - "radius_hydrated": null, - "radius_vdw": { - "value": "2.23 Å", + "radius_hydrated": { + "data_type": "experimental", + "reference": "Nightingale1959", + "value": "4.3 \u212b" + }, + "radius_ionic": { + "data_type": "experimental", "reference": "pymatgen", - "data_type": "experimental" + "value": "0.88 \u00c5" }, - "molar_volume": null, "radius_ionic_marcus": { - "value": "0.72 ± 0.02 Å", + "data_type": "experimental", "reference": "Marcus2015", - "data_type": "experimental" + "value": "0.75 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.01 \u212b" } }, "thermo": { - "ΔG_hydration": { - "value": "-6949.0 ± 6 kJ/mol", - "reference": "Marcus2015", - "data_type": "experimental" - }, - "ΔG_formation": null + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", + "reference": "10.1021/acs.jpca.9b05140", + "value": "-2043.0 \u00b1 10 kJ/mol" + } }, "transport": { - "diffusion_coefficient": null - }, + "diffusion_coefficient": { + "data_type": "experimental", + "reference": "CRC", + "value": "7.03e-06 cm**2/s" + } + } + }, + { + "charge": 4, + "chemsys": "Zr", + "elements": [ + "Zr" + ], + "formula": "Zr[+4]", + "formula_hill": "Zr", + "formula_html": "Zr+4", + "formula_latex": "Zr$^{+4}$", + "formula_pretty": "Zr^+4", "model_parameters": { "activity_pitzer": { "Beta0": null, @@ -35683,22 +35640,65 @@ "Cphi": null, "Max_C": null }, + "diffusion_temp_smolyakov": { + "a1": null, + "a2": null, + "d": null + }, "molar_volume_pitzer": { "Beta0": null, "Beta1": null, "Beta2": null, "Cphi": null, - "V_o": null, - "Max_C": null + "Max_C": null, + "V_o": null }, "viscosity_jones_dole": { "B": null + } + }, + "molecular_weight": "91.224 g/mol", + "n_atoms": 1, + "n_elements": 1, + "oxi_state_guesses": { + "Zr": 4 + }, + "pmg_ion": { + "@class": "Ion", + "@module": "pymatgen.core.ion", + "@version": null, + "Zr": 1, + "charge": 4 + }, + "size": { + "molar_volume": null, + "radius_hydrated": null, + "radius_ionic": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "0.86 \u00c5" }, - "diffusion_temp_smolyakov": { - "a1": null, - "a2": null, - "d": null + "radius_ionic_marcus": { + "data_type": "experimental", + "reference": "Marcus2015", + "value": "0.72 \u00b1 0.02 \u212b" + }, + "radius_vdw": { + "data_type": "experimental", + "reference": "pymatgen", + "value": "2.23 \u212b" + } + }, + "thermo": { + "\u0394G_formation": null, + "\u0394G_hydration": { + "data_type": "experimental", + "reference": "Marcus2015", + "value": "-6949.0 \u00b1 6 kJ/mol" } + }, + "transport": { + "diffusion_coefficient": null } } ] diff --git a/src/pyEQL/solution.py b/src/pyEQL/solution.py index 56b51ffc..c4c39d52 100644 --- a/src/pyEQL/solution.py +++ b/src/pyEQL/solution.py @@ -194,7 +194,7 @@ def __init__( if database is None: # load the default database, which is a JSONStore db_store = IonDB - elif isinstance(database, (str, Path)): + elif isinstance(database, str | Path): db_store = JSONStore(str(database), key="formula") self.logger.debug(f"Created maggma JSONStore from .json file {database}") else: diff --git a/tests/conftest.py b/tests/conftest.py index 51fe1be2..d2fbcf4d 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,10 +1,10 @@ """ - Dummy conftest.py for pyEQL. +Dummy conftest.py for pyEQL. - If you don't know what this is for, just leave it empty. - Read more about conftest.py under: - - https://docs.pytest.org/en/stable/fixture.html - - https://docs.pytest.org/en/stable/writing_plugins.html +If you don't know what this is for, just leave it empty. +Read more about conftest.py under: +- https://docs.pytest.org/en/stable/fixture.html +- https://docs.pytest.org/en/stable/writing_plugins.html """ # import pytest