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AndrewFalkowskiAndrewFalkowski
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Open access to the GNOME data
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‎.gitignore

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# datasets
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MP_Li_dataset/
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GNOME_Li_dataset/
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.pdm.toml
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‎GNOME_Li_dataset/Ba3LiP2H.cif

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# generated using pymatgen
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data_Ba3LiP2H
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.61604700
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_cell_length_b 12.64919700
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_cell_length_c 13.20099100
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Ba3LiP2H
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_chemical_formula_sum 'Ba12 Li4 P8 H4'
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_cell_volume 770.79646359
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Ba Ba0 1 0.25000000 0.06404300 0.62041100 1
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Ba Ba1 1 0.25000000 0.56404300 0.87958900 1
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Ba Ba2 1 0.75000000 0.93595700 0.37958900 1
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Ba Ba3 1 0.75000000 0.43595700 0.12041100 1
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Ba Ba4 1 0.25000000 0.19902000 0.30214800 1
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Ba Ba5 1 0.25000000 0.69902000 0.19785200 1
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Ba Ba6 1 0.75000000 0.80098000 0.69785200 1
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Ba Ba7 1 0.75000000 0.30098000 0.80214800 1
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Ba Ba8 1 0.25000000 0.37220000 0.55894900 1
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Ba Ba9 1 0.25000000 0.87220000 0.94105100 1
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Ba Ba10 1 0.75000000 0.62780000 0.44105100 1
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Ba Ba11 1 0.75000000 0.12780000 0.05894900 1
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Li Li12 1 0.25000000 0.13553700 0.85457100 1
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Li Li13 1 0.25000000 0.63553700 0.64542900 1
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Li Li14 1 0.75000000 0.86446300 0.14542900 1
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Li Li15 1 0.75000000 0.36446300 0.35457100 1
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P P16 1 0.25000000 0.30830000 0.98525900 1
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P P17 1 0.25000000 0.80830000 0.51474100 1
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P P18 1 0.75000000 0.69170000 0.01474100 1
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P P19 1 0.75000000 0.19170000 0.48525900 1
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P P20 1 0.25000000 0.46606300 0.32573900 1
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P P21 1 0.25000000 0.96606300 0.17426100 1
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P P22 1 0.75000000 0.53393700 0.67426100 1
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P P23 1 0.75000000 0.03393700 0.82573900 1
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H H24 1 0.25000000 0.23386100 0.73273400 1
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H H25 1 0.25000000 0.73386100 0.76726600 1
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H H26 1 0.75000000 0.76613900 0.26726600 1
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H H27 1 0.75000000 0.26613900 0.23273400 1

‎GNOME_Li_dataset/BaLiSmS3.cif

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# generated using pymatgen
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data_BaLiSmS3
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.15860701
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_cell_length_b 7.12399690
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_cell_length_c 10.53382800
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_cell_angle_alpha 89.99999797
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_cell_angle_beta 89.99997534
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_cell_angle_gamma 106.96091354
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural BaLiSmS3
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_chemical_formula_sum 'Ba2 Li2 Sm2 S6'
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_cell_volume 298.50018911
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Ba Ba0 1 0.25486200 0.50969000 0.25000100 1
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Ba Ba1 1 0.74513600 0.49031200 0.75000000 1
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Li Li2 1 0.52915600 0.05851800 0.25000000 1
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Li Li3 1 0.47083900 0.94148200 0.75000000 1
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Sm Sm4 1 0.99999800 0.00000000 0.00000100 1
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Sm Sm5 1 0.99999800 0.00000000 0.50000000 1
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S S6 1 0.63144700 0.26295500 0.06518100 1
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S S7 1 0.93255800 0.86505100 0.25000000 1
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S S8 1 0.63144700 0.26295500 0.43482000 1
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S S9 1 0.36855100 0.73704500 0.56518100 1
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S S10 1 0.06743900 0.13494900 0.75000000 1
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S S11 1 0.36855100 0.73704500 0.93482000 1

‎GNOME_Li_dataset/K3Li2VP3.cif

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# generated using pymatgen
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data_K3Li2VP3
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 9.74343198
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_cell_length_b 9.74343006
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_cell_length_c 14.66596400
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 142.93839011
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural K3Li2VP3
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_chemical_formula_sum 'K12 Li8 V4 P12'
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_cell_volume 839.10536864
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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K K0 1 0.10554800 0.44545800 0.67096900 1
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K K1 1 0.71698300 0.71698300 0.68001800 1
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K K2 1 0.21698300 0.21698300 0.81998200 1
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K K3 1 0.78301700 0.78301700 0.18001800 1
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K K4 1 0.94545800 0.60554800 0.82903100 1
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K K5 1 0.55454200 0.89445200 0.32903100 1
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K K6 1 0.39445200 0.05454200 0.17096900 1
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K K7 1 0.05454200 0.39445200 0.17096900 1
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K K8 1 0.89445200 0.55454200 0.32903100 1
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K K9 1 0.44545800 0.10554800 0.67096900 1
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K K10 1 0.60554800 0.94545900 0.82903100 1
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K K11 1 0.28301700 0.28301700 0.31998200 1
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Li Li12 1 0.91723100 0.08276900 0.00000000 1
40+
Li Li13 1 0.58276900 0.41723100 0.50000000 1
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Li Li14 1 0.08276900 0.91723100 0.00000000 1
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Li Li15 1 0.41723100 0.58276900 0.50000000 1
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Li Li16 1 0.75047000 0.24953000 0.00000000 1
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Li Li17 1 0.74953000 0.25047000 0.50000000 1
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Li Li18 1 0.24953000 0.75047000 0.00000000 1
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Li Li19 1 0.25047000 0.74953000 0.50000000 1
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V V20 1 0.08399800 0.91600200 0.50000000 1
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V V21 1 0.41600200 0.58399800 0.00000000 1
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V V22 1 0.91600200 0.08399800 0.50000000 1
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V V23 1 0.58399800 0.41600200 0.00000000 1
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P P24 1 0.87942000 0.56260400 0.08774500 1
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P P25 1 0.43739600 0.12058000 0.91225500 1
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P P26 1 0.62058000 0.93739600 0.58774500 1
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P P27 1 0.93739600 0.62058000 0.58774500 1
55+
P P28 1 0.12058000 0.43739600 0.91225500 1
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P P29 1 0.56260400 0.87942000 0.08774500 1
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P P30 1 0.37942000 0.06260400 0.41225500 1
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P P31 1 0.21255400 0.21255400 0.58276100 1
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P P32 1 0.71255400 0.71255400 0.91723900 1
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P P33 1 0.28744600 0.28744600 0.08276100 1
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P P34 1 0.06260400 0.37942000 0.41225500 1
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P P35 1 0.78744600 0.78744600 0.41723900 1

‎GNOME_Li_dataset/KLi6PuO6.cif

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# generated using pymatgen
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data_KLi6PuO6
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.50869983
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_cell_length_b 5.50869901
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_cell_length_c 5.50870063
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_cell_angle_alpha 101.37047444
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_cell_angle_beta 101.37046397
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_cell_angle_gamma 101.37047431
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural KLi6PuO6
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_chemical_formula_sum 'K1 Li6 Pu1 O6'
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_cell_volume 155.74852235
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_cell_formula_units_Z 1
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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K K0 1 0.50000000 0.50000000 0.50000000 1
28+
Li Li1 1 0.00000000 0.34624100 0.65375900 1
29+
Li Li2 1 0.65375900 0.00000000 0.34624100 1
30+
Li Li3 1 0.65375900 0.34624100 0.00000000 1
31+
Li Li4 1 0.34624100 0.00000000 0.65375900 1
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Li Li5 1 0.00000000 0.65375900 0.34624100 1
33+
Li Li6 1 0.34624100 0.65375900 0.00000000 1
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Pu Pu7 1 0.00000000 0.00000000 0.00000000 1
35+
O O8 1 0.27762700 0.90184100 0.27762700 1
36+
O O9 1 0.90184100 0.27762700 0.27762700 1
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O O10 1 0.72237300 0.72237300 0.09815900 1
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O O11 1 0.72237300 0.09815900 0.72237300 1
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O O12 1 0.09815900 0.72237300 0.72237300 1
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O O13 1 0.27762700 0.27762700 0.90184100 1

‎GNOME_Li_dataset/Li(Br2O5)2.cif

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# generated using pymatgen
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data_Li(Br2O5)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 8.09632150
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_cell_length_b 7.47462260
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_cell_length_c 5.20644346
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_cell_angle_alpha 91.41865993
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_cell_angle_beta 86.24817135
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_cell_angle_gamma 82.22588377
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Li(Br2O5)2
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_chemical_formula_sum 'Li1 Br4 O10'
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_cell_volume 311.33310237
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_cell_formula_units_Z 1
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Li Li0 1 0.50000000 0.50000000 0.00000000 1
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Br Br1 1 0.24533700 0.70304100 0.58226100 1
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Br Br2 1 0.75466300 0.29695900 0.41773900 1
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Br Br3 1 0.70332200 0.79455700 0.35481700 1
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Br Br4 1 0.29667800 0.20544300 0.64518300 1
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O O5 1 0.90741200 0.80150700 0.33610800 1
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O O6 1 0.09258800 0.19849300 0.66389200 1
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O O7 1 0.36606800 0.85825500 0.47381400 1
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O O8 1 0.63393200 0.14174500 0.52618600 1
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O O9 1 0.29942700 0.65646700 0.87983800 1
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O O10 1 0.70057300 0.34353300 0.12016200 1
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O O11 1 0.64517900 0.73888300 0.06690700 1
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O O12 1 0.35482100 0.26111700 0.93309300 1
40+
O O13 1 0.31791600 0.51252900 0.40038400 1
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O O14 1 0.68208400 0.48747100 0.59961600 1

‎GNOME_Li_dataset/Li(CaPd)2.cif

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# generated using pymatgen
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data_Li(CaPd)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.68644168
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_cell_length_b 5.68644099
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_cell_length_c 5.68644197
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_cell_angle_alpha 136.06206132
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_cell_angle_beta 117.57665848
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_cell_angle_gamma 79.45389063
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Li(CaPd)2
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_chemical_formula_sum 'Li1 Ca2 Pd2'
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_cell_volume 109.66177102
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_cell_formula_units_Z 1
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Li Li0 1 0.00000000 0.00000000 0.00000000 1
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Ca Ca1 1 0.69927100 0.19927100 0.50000000 1
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Ca Ca2 1 0.30072900 0.80072900 0.50000000 1
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Pd Pd3 1 0.73896900 0.50000000 0.23896900 1
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Pd Pd4 1 0.26103100 0.50000000 0.76103100 1

‎GNOME_Li_dataset/Li(GdAs)2.cif

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# generated using pymatgen
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data_Li(GdAs)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.21299300
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_cell_length_b 4.21299328
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_cell_length_c 14.30328700
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 120.00000564
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Li(GdAs)2
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_chemical_formula_sum 'Li2 Gd4 As4'
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_cell_volume 219.86088108
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Li Li0 1 0.00000000 0.00000000 0.25000000 1
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Li Li1 1 0.00000000 0.00000000 0.75000000 1
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Gd Gd2 1 0.33333300 0.66666700 0.38919000 1
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Gd Gd3 1 0.66666700 0.33333300 0.61081000 1
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Gd Gd4 1 0.66666700 0.33333300 0.88919000 1
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Gd Gd5 1 0.33333300 0.66666700 0.11081000 1
33+
As As6 1 0.00000000 0.00000000 0.50000000 1
34+
As As7 1 0.00000000 0.00000000 0.00000000 1
35+
As As8 1 0.33333300 0.66666700 0.75000000 1
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As As9 1 0.66666700 0.33333300 0.25000000 1

‎GNOME_Li_dataset/Li2(AcSb)3.cif

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# generated using pymatgen
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data_Li2(AcSb)3
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.72658200
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_cell_length_b 4.72658193
6+
_cell_length_c 25.79360500
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 120.00000052
10+
_symmetry_Int_Tables_number 1
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_chemical_formula_structural Li2(AcSb)3
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_chemical_formula_sum 'Li4 Ac6 Sb6'
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_cell_volume 499.04195752
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Li Li0 1 0.00000000 0.00000000 0.83310600 1
28+
Li Li1 1 0.00000000 0.00000000 0.16689400 1
29+
Li Li2 1 0.00000000 0.00000000 0.33310600 1
30+
Li Li3 1 0.00000000 0.00000000 0.66689400 1
31+
Ac Ac4 1 0.66666700 0.33333300 0.92603600 1
32+
Ac Ac5 1 0.33333300 0.66666700 0.07396400 1
33+
Ac Ac6 1 0.33333300 0.66666700 0.42603600 1
34+
Ac Ac7 1 0.66666700 0.33333300 0.57396400 1
35+
Ac Ac8 1 0.33333300 0.66666700 0.25000000 1
36+
Ac Ac9 1 0.66666700 0.33333300 0.75000000 1
37+
Sb Sb10 1 0.33333300 0.66666700 0.66146300 1
38+
Sb Sb11 1 0.00000000 0.00000000 0.50000000 1
39+
Sb Sb12 1 0.66666700 0.33333300 0.33853700 1
40+
Sb Sb13 1 0.33333300 0.66666700 0.83853700 1
41+
Sb Sb14 1 0.66666700 0.33333300 0.16146300 1
42+
Sb Sb15 1 0.00000000 0.00000000 0.00000000 1

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