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Create ATOM_ANALYTICAL.cif #430

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merged 5 commits into from
Jun 27, 2023
Merged

Create ATOM_ANALYTICAL.cif #430

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e156396
Create ATOM_ANALYTICAL.cif
rowlesmr Jun 24, 2023
9ec7170
Update ATOM_ANALYTICAL.cif
rowlesmr Jun 25, 2023
a55fd57
Replace tabs with spaces.
vaitkus Jun 26, 2023
30a69bf
Rename ATOM_ANALYTICAL.cif to elemental-composition.cif
vaitkus Jun 26, 2023
8099065
add explanatory text
rowlesmr Jun 26, 2023
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36 changes: 36 additions & 0 deletions examples/elemental-composition.cif
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#\#CIF_2.0

data_ATOM_ANALYTICAL_example

loop_
_atom_analytical.id
_atom_analytical.analyte
_atom_analytical.meas_id
_atom_analytical.chemical_species
_atom_analytical.chemical_species_mass_percent
1 Fe a 'Fe' 49.09
2 Si a 'Si O2' 10.48
3 Al a 'Al2 O3' 6.02
4 Ti a 'Ti O2' 0.75
5 Mn a 'Mn' 0.15
6 Ca a 'Ca O' 0.14
7 P a 'P' 0.454
8 S a 'S' 0.007
9 Mg a 'Mg O' 0.27
10 K a 'K2 O' 0.014
11 Na a 'Na' 0.01

loop_
_atom_analytical_mass_loss.id
_atom_analytical_mass_loss.meas_id
_atom_analytical_mass_loss.percent
_atom_analytical_mass_loss.temperature
LOI1 a 9.6 698
LOI2 a 10.71 923
LOI3 a 10.99 1273

loop_
_atom_analytical_source.id
_atom_analytical_source.technique
_atom_analytical_source.equipment_make
a XRF 'Panalytical Axios'