Datasets:

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composition stringlengths 1 23	atom_sequences stringlengths 1 735	cif_symmetrized stringlengths 668 7.47k	cif_p1 stringlengths 600 13.6k	zmatrix stringlengths 1 8.55k	atom_sequences_plusplus stringlengths 23 762	slices stringlengths 14 13.4k	crystal_text_llm stringlengths 37 6.28k	mbid stringlengths 16 16	local_env stringlengths 14 7.14k ⌀
AsCsRb	Cs Rb As	data_CsRbAs _symmetry_space_group_name_H-M F-43m _cell_length_a 8.55 _cell_length_b 8.55 _cell_length_c 8.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs4 Rb4 As4' _cell_volume 624....	data_CsRbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03 _cell_length_b 6.06 _cell_length_c 6.05 _cell_angle_alpha 59.84 _cell_angle_beta 60.26 _cell_angle_gamma 59.92 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs1 Rb1 As1' _cell_volume 156...	Cs Rb 1 7.4 As 2 3.7 1 71	Cs Rb As 6.03 6.06 6.05 59 60 59	Cs Rb As 0 2 o - - 0 2 o - o 0 2 + - - 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 + - o 1 2 o o o 1 2 + o - 1 2 + o o	6.0 6.1 6.0 59 60 59 Cs 0.25 0.25 0.25 Rb 0.75 0.75 0.75 As 0.00 1.00 1.00	mb-mp-gap-000003	P1 Rb (1a) [Cs][As]([Cs])[Cs].[Cs][As][Cs].[As][Rb].[As][Cs] As (1a) [Rb][As]([Cs])[Rb].[Rb][Cs].[Rb].[Cs].[Cs] Cs (1a) [Rb][As]([Rb])[Rb].[Rb][As][Rb].[As][Rb].[As][Cs]
SiSn	Si Sn	data_SiSn _symmetry_space_group_name_H-M F-43m _cell_length_a 6.07 _cell_length_b 6.07 _cell_length_c 6.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural SiSn _chemical_formula_sum 'Si4 Sn4' _cell_volume 223.57 _cell...	data_SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29 _cell_length_b 4.29 _cell_length_c 4.29 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSn _chemical_formula_sum 'Si1 Sn1' _cell_volume 55.89 _cell_fo...	Si Sn 1 7.9	Si Sn 4.29 4.29 4.29 60 60 60	Si Sn 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o -	4.3 4.3 4.3 59 59 59 Si 0.00 0.00 0.00 Sn 0.75 0.75 0.75	mb-mp-gap-000004	F-43m Si (1a) [Sn][Si]([Sn])([Sn])[Sn] Sn (1c) [Si][Sn]([Si])([Si])[Si]
CdCoMg6	Mg Mg Mg Mg Mg Mg Cd Co	data_Mg6CdCo _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.9 _cell_length_b 6.16 _cell_length_c 10.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg12 Cd2 Co2' _cell_volume 318...	data_Mg6CdCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11 _cell_length_b 6.11 _cell_length_c 4.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.48 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg6 Cd1 Co1' _cell_volume 159...	Mg Mg 1 5.3 Mg 1 3.1 2 30 Mg 3 3.0 1 60 2 -68 Mg 2 3.1 4 92 3 132 Mg 3 3.0 2 60 4 56 Cd 4 2.9 2 46 6 -92 Co 4 2.9 1 59 7 -2	Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119	Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o ...	6.1 6.1 4.9 90 90 119 Mg 0.17 0.83 0.25 Mg 0.67 0.33 0.25 Mg 0.67 0.83 0.25 Mg 0.33 0.64 0.75 Mg 0.86 0.17 0.75 Mg 0.83 0.67 0.75 Cd 0.33 0.17 0.75 Co 0.15 0.35 0.25	mb-mp-gap-000011	Amm2 Co (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg] Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg] Cd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co] Mg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg] Mg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]...
Mg6NiY	Y Mg Mg Mg Mg Mg Mg Ni	data_YMg6Ni _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.92 _cell_length_b 5.91 _cell_length_c 12.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y2 Mg12 Ni2' _cell_volume 353.8...	data_YMg6Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77 _cell_length_b 5.91 _cell_length_c 4.92 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 115.91 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y1 Mg6 Ni1' _cell_volume 176.9...	Y Mg 1 3.4 Mg 2 3.0 1 64 Mg 2 3.0 1 59 3 108 Mg 3 3.0 4 45 1 86 Mg 2 3.1 4 63 3 122 Mg 6 3.0 3 38 2 162 Ni 3 2.8 5 60 1 68	Y Mg Mg Mg Mg Mg Mg Ni 6.77 5.91 4.92 90 90 115	Y Mg Mg Mg Mg Mg Mg Ni 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o - o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 4 o o...	6.8 5.9 4.9 90 90 115 Y 0.12 0.31 0.25 Mg 0.62 0.31 0.25 Mg 0.62 0.81 0.25 Mg 0.34 0.16 0.75 Mg 0.34 0.68 0.75 Mg 0.81 0.15 0.75 Mg 0.91 0.70 0.75 Ni 0.24 0.87 0.25	mb-mp-gap-000018	Amm2 Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Y].[Y] Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ni][Mg][Mg][Ni].[Mg].[Mg].[Mg] Ni (1b) [Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Y].[Y] Y (1b) [Mg]1[Mg][Ni]23[Y][Ni]1([Mg][Mg]3)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg] Mg (2d) [Mg][Mg][Y]1[Ni][Mg][Mg][Mg][Ni]2([Y][Mg]...
Mg14TiV	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V	data_Mg14TiV _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume ...	data_Mg14TiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume 34...	Mg Mg 1 5.1 Mg 1 5.5 2 90 Mg 3 5.1 2 47 1 -180 Mg 1 3.1 3 30 2 90 Mg 2 3.1 4 30 5 -73 Mg 3 3.1 4 36 5 -88 Mg 4 3.1 6 89 7 -108 Mg 7 3.1 1 30 5 90 Mg 8 3.1 2 30 6 90 Mg 3 3.1 4 36 7 -124 Mg 4 3.1 8 62 11 -80 Mg 6 3.1 4 59 5 -20 Mg 6 3.1 4 59 12 -1 Ti 7 3.1 8 35 9 -30 V 7 3.1 9 60 1 0	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 6.31 6.31 10.14 90 90 120	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 ...	6.3 6.3 10.1 90 90 120 Mg 0.17 0.83 0.12 Mg 0.17 0.84 0.62 Mg 0.67 0.33 0.12 Mg 0.66 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.66 0.84 0.62 Mg 0.33 0.17 0.37 Mg 0.33 0.17 0.88 Mg 0.33 0.66 0.37 Mg 0.33 0.66 0.88 Mg 0.84 0.17 0.37 Mg 0.84 0.17 0.88 Mg 0.83 0.67 0.38 Mg 0.83 0.67 0.87 Ti 0.17 0.33 0.62 V 0.17 0.33 0.12	mb-mp-gap-000030	P-6m2 V (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[V] Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Ti] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][V]1.[Mg]1[Mg][Mg][V]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg...
C4Ba2	Ba Ba C C C C	data_BaC2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.66 _cell_length_b 4.78 _cell_length_c 8.34 _cell_angle_alpha 90.0 _cell_angle_beta 110.21 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba4 C8' _cell_volume 286.47 _cell_...	data_BaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51 _cell_length_b 4.51 _cell_length_c 8.34 _cell_angle_alpha 72.96 _cell_angle_beta 72.96 _cell_angle_gamma 63.89 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba2 C4' _cell_volume 143.23 _cell...	Ba Ba 1 5.1 C 1 3.0 2 45 C 1 3.0 3 84 2 -83 C 2 3.0 3 82 1 -85 C 2 3.0 1 45 5 90	Ba Ba C C C C 4.51 4.51 8.34 72 72 63	Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + -	4.5 4.5 8.3 72 72 63 Ba 0.81 0.19 0.25 Ba 0.19 0.81 0.75 C 0.11 0.41 0.45 C 0.59 0.89 0.05 C 0.41 0.11 0.95 C 0.89 0.59 0.55	mb-mp-gap-000033	C2/c Ba (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C] C (4f) [C]#[C]
AlKMg14O16	K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O	data_KMg14AlO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_...	data_KMg14AlO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_vol...	K Mg 1 4.3 Mg 1 4.3 2 90 Mg 2 3.1 1 90 3 46 Mg 2 3.1 4 88 1 -90 Mg 1 3.1 3 46 4 63 Mg 1 3.1 6 89 5 55 Mg 6 3.0 4 45 3 -46 Mg 6 3.0 7 45 4 0 Mg 6 3.0 3 60 8 109 Mg 6 3.0 7 45 1 90 Mg 1 3.0 3 45 2 0 Mg 1 3.0 2 45 9 -90 Mg 1 3.0 3 45 6 90 Mg 1 3.0 7 60 11 -71 Al 12 3.1 4 60 8 71 O 16 1.9 12 45 8 -55 O 2 1.9 12 45 13 0 O 1...	K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 8.58 8.58 4.38 90 90 90	K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 0 17 o o o 0 30 o o o 0 27 o o - 0 27 o o o 0 31 o o o 0 19 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 17 o o o 1 29 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o...	8.6 8.6 4.4 90 90 90 K 0.50 0.50 0.00 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.25 0.50 Mg 0.00 0.75 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.25 0.00 0.50 Mg 0.25 0.50 0.50 Mg 0.75 0.00 0.50 Mg 0.75 0.50 0.50 Mg 0.25 0.25 0.00 Mg 0.25 0.75 0.00 Mg 0.75 0.25 0.00 Mg 0.75 0.75 0.00 Al 0.00 0.00 0.00 O 0.23 0.00 ...	mb-mp-gap-000038	P4/mmm Al (1a) [O][Al]([O])([O])([O])([O])[O] O (1b) O1[Mg][Mg][Mg][Mg]1.[Al].[Al] K (1c) [O][K].[O].[O].[O].[O].[O] O (1d) [Mg]1[Mg]O1.[Mg][Mg].[K].[K] O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg] O (4l) O1[Mg][Mg][Mg][A...
Mg30O32SiSn	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O	data_Mg30SiSnO32 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cel...	data_Mg30SiSnO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cell_v...	Mg Mg 1 4.3 Mg 1 6.1 2 90 Mg 3 4.3 2 55 1 180 Mg 1 4.3 3 45 2 90 Mg 5 4.3 2 45 4 -55 Mg 2 3.0 1 45 6 -90 Mg 2 3.0 7 91 6 -90 Mg 2 3.0 1 45 7 180 Mg 2 3.0 8 89 9 0 Mg 6 3.0 5 45 4 0 Mg 6 3.0 4 45 11 180 Mg 6 3.0 5 45 11 180 Mg 6 3.0 13 90 12 180 Mg 4 3.0 11 60 3 -54 Mg 4 3.0 12 60 8 -36 Mg 7 3.0 9 46 6 -27 Mg 8 3.0 10 4...	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.64 8.64 8.6 90 90 90	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 38 - o o 0 56 o o o 0 51 o o - 0 34 o o o 0 58 o o o 0 50 o o o 1 39 - o o 1 57 o o o 1 50 o o o 1 35 o o o 1 59 o o o 1 51 o o o 2 32 o o o 2 62 o - o 2 53 o...	8.6 8.6 8.6 90 90 90 Mg 0.00 0.50 0.00 Mg 0.00 0.50 0.50 Mg 0.50 0.00 0.00 Mg 0.50 0.00 0.50 Mg 0.50 0.50 0.00 Mg 0.50 0.50 0.50 Mg 0.00 0.26 0.25 Mg 0.00 0.26 0.75 Mg 0.00 0.74 0.25 Mg 0.00 0.74 0.75 Mg 0.50 0.25 0.25 Mg 0.50 0.25 0.75 Mg 0.50 0.75 0.25 Mg 0.50 0.75 0.75 Mg 0.26 0.00 0.25 Mg 0.26 0.00 0.75 Mg 0.25 0.5...	mb-mp-gap-000040	P4/mmm Sn (1a) [O][Sn]([O])([O])[O].[O].[O] Si (1b) [O][Si][O].[O].[O].[O].[O] Mg (1c) [O][Mg][O].[O].[O].[O].[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] Mg (2e) [O][Mg][O].[O].[O].[O].[O] Mg (2f) [O][Mg][O].[O].[O].[O].[O] O (2g) [Si]O[Mg][Sn]([Mg])([Mg])[Mg] O (2h) [Mg]O[Mg].[Mg][Mg][Mg].[Mg] O (4i) O1[Mg][Mg][Mg]1.[Mg][M...
Bi6Mg12	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi	data_Mg2Bi _symmetry_space_group_name_H-M R32 _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 155 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cel...	data_Mg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cel...	Mg Mg 1 3.3 Mg 2 3.3 1 60 Mg 2 3.3 1 61 3 110 Mg 3 3.3 2 109 1 145 Mg 3 3.3 5 61 1 150 Mg 5 4.7 6 90 3 -105 Mg 3 3.3 7 17 5 -143 Mg 7 3.3 8 146 5 25 Mg 9 3.3 7 121 5 -12 Mg 9 3.3 10 60 7 -141 Mg 11 3.3 10 61 9 -71 Bi 5 3.3 2 36 4 30 Bi 4 3.3 1 59 8 20 Bi 12 3.3 5 36 8 -30 Bi 5 3.3 12 36 9 -30 Bi 9 3.3 11 61 12 -110 Bi ...	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi 5.8 5.8 16.08 90 90 120	Bi Bi Mg Mg Mg Mg 0 1 + + o 0 1 + o o 0 1 o + o 0 5 o o + 0 5 o o o 0 3 + + - 0 3 o + o 0 4 o + o 0 4 + o o 0 4 o o o 0 2 o + - 0 2 o o o 1 3 o o o 1 3 o o - 1 4 o o o 1 4 o - o 1 4 - o o 1 2 o o - 1 2 - o o 1 5 - o o 1 5 - - + 2 4 o o + 2 4 o o o 2 5 o o + 2 5 o - + 2 5 - o + 2 3 o + o 2 3 + o o 2 3 o o o 3 4 o o o 3 ...	5.8 5.8 16.1 90 90 119 Mg 0.00 0.34 0.00 Mg 0.66 0.66 0.00 Mg 0.33 0.67 0.17 Mg 0.34 0.00 0.00 Mg 0.67 0.67 0.33 Mg 0.33 1.00 0.33 Mg 0.00 0.00 0.50 Mg 0.00 0.33 0.33 Mg 0.33 0.00 0.67 Mg 1.00 0.33 0.67 Mg 0.67 0.33 0.83 Mg 0.67 0.67 0.67 Bi 0.67 0.33 0.17 Bi 0.00 0.00 0.16 Bi 0.33 0.67 0.50 Bi 0.67 0.33 0.50 Bi 0.00 0...	mb-mp-gap-000042	R32 Mg (3b) [Mg]1[Bi]2[Bi]1[Mg]2.[Bi]1[Mg][Bi]([Mg]1)[Bi]1[Mg][Bi][Mg]1.[Mg] Bi (6c) [Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg].[Mg].[Mg].[Mg] Mg (9d) [Mg]1[Bi]2[Mg][Bi]1[Mg]2.[Mg][Bi][Mg].[Mg][Bi][Mg].[Mg].[Mg]
Be12O48Sb8Si12	Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O	data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 8.28 _cell_length_b 8.26 _cell_length_c 16.47 _cell_angle_alpha 90.0 _cell_angle_beta 119.3 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O4...	data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26 _cell_length_b 8.28 _cell_length_c 14.37 _cell_angle_alpha 90.87 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O48'...	Be Be 1 5.3 Be 2 6.6 1 145 Be 2 8.0 3 70 1 20 Be 1 4.8 4 51 2 -160 Be 3 4.7 2 47 4 38 Be 2 4.7 3 47 6 180 Be 5 4.7 4 47 1 -50 Be 4 4.7 5 47 8 -180 Be 2 4.5 7 60 3 57 Be 3 4.8 10 64 6 -75 Be 4 4.5 9 60 5 -57 Si 12 3.2 1 73 6 -79 Si 5 2.8 8 35 12 -38 Si 10 3.2 11 73 8 79 Si 3 2.8 6 35 10 38 Si 5 2.8 9 38 14 -125 Si 4 2.8...	Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.26 8.28 14.37 90 90 90	Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 68 o o o 0 46 o o o 0 60 o + o 0 33 + o o 1 48 o o o 1 49 o + o 1 59 o o o 1 52 o + o 2 43 - o o 2 32 o o o 2 78 o o o 2 58 o ...	8.3 8.3 14.4 90 90 90 Be 0.85 0.93 0.76 Be 0.66 0.92 0.40 Be 0.16 0.58 0.10 Be 0.34 0.08 0.60 Be 0.84 0.42 0.90 Be 0.16 0.61 0.42 Be 0.66 0.89 0.08 Be 0.84 0.39 0.58 Be 0.34 0.11 0.92 Be 0.65 0.43 0.26 Be 0.15 0.07 0.24 Be 0.35 0.57 0.74 Si 0.23 0.93 0.76 Si 0.73 0.57 0.74 Si 0.77 0.07 0.24 Si 0.27 0.43 0.26 Si 0.72 0....	mb-mp-gap-000045	P2_1/c O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O...
Mg12Si8	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si	data_Mg3Si2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.82 _cell_length_b 7.3 _cell_length_c 6.87 _cell_angle_alpha 90.0 _cell_angle_beta 104.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380.08 _...	data_Mg3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.74 _cell_length_b 5.35 _cell_length_c 5.35 _cell_angle_alpha 93.88 _cell_angle_beta 79.58 _cell_angle_gamma 100.32 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380....	Mg Mg 1 14.1 Mg 1 3.3 2 42 Mg 2 3.3 3 53 1 0 Mg 4 3.1 2 66 3 29 Mg 3 3.1 1 66 5 -40 Mg 6 3.5 5 22 3 -146 Mg 7 3.1 5 43 6 0 Mg 7 3.3 8 64 5 46 Mg 8 3.3 7 64 6 -46 Mg 10 3.1 3 46 8 -66 Mg 9 3.1 4 46 7 66 Si 1 2.7 11 23 10 -22 Si 2 2.7 12 23 9 22 Si 13 2.4 1 68 10 99 Si 14 2.4 2 68 9 -99 Si 7 2.7 5 23 4 -22 Si 8 2.7 6 23 ...	Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 13.74 5.35 5.35 93 79 100	Mg Mg Mg Mg Mg Mg Si Si Si Si 0 9 o + + 0 7 o o + 0 3 - o + 0 3 o o + 0 1 o + + 0 1 o o + 0 2 o + o 0 2 o o o 0 8 - o o 0 8 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 9 + o o 1 3 o o o 1 3 o - o 1 2 o o - 1 2 + o - 1 6 o o - 1 8 o - - 2 8 - o o 2 8 - - o 2 9 o o + 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o - o ...	13.7 5.3 5.3 93 79 100 Mg 0.01 0.36 0.24 Mg 0.99 0.64 0.76 Mg 0.13 0.16 0.66 Mg 0.87 0.84 0.34 Mg 0.74 0.74 0.86 Mg 0.26 0.26 0.14 Mg 0.51 0.36 0.24 Mg 0.49 0.64 0.76 Mg 0.63 0.16 0.66 Mg 0.37 0.84 0.34 Mg 0.24 0.74 0.86 Mg 0.76 0.26 0.14 Si 0.17 0.66 0.40 Si 0.83 0.34 0.60 Si 0.08 0.90 0.16 Si 0.92 0.10 0.84 Si 0.67 0...	mb-mp-gap-000065	C2/c Mg (4e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si]5[Si]1[Mg][Si@@]([Mg]2)([Mg]4)[Mg][Si]([Mg]5)[Mg]3 Si (8f) [Mg][Mg][Si]12([Mg][Mg])([Mg][Mg]1)[Mg][Si]2[Mg] Mg (8f) [Mg][Si][Mg][Si]([Si]([Mg][Si][Mg])[Mg])[Mg][Si].[Mg]
Ce8Se16	Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se	data_CeSe2 _symmetry_space_group_name_H-M I4_1 _cell_length_a 13.28 _cell_length_b 13.28 _cell_length_c 8.84 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 80 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce16 Se32' _cell_volume 1558.68 ...	data_CeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84 _cell_length_b 10.38 _cell_length_c 10.38 _cell_angle_alpha 79.55 _cell_angle_beta 64.79 _cell_angle_gamma 64.79 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce8 Se16' _cell_volume 779.34...	Ce Ce 1 6.6 Ce 2 5.1 1 51 Ce 1 8.1 2 66 3 150 Ce 1 4.4 4 35 2 127 Ce 2 4.4 4 35 5 -105 Ce 3 4.4 5 35 1 -179 Ce 4 4.4 6 64 2 -2 Se 7 2.8 3 39 1 90 Se 4 2.9 6 108 8 -136 Se 6 2.8 2 39 8 0 Se 5 2.8 1 39 7 0 Se 8 2.9 4 40 11 -91 Se 3 2.9 9 100 1 -106 Se 1 2.9 3 25 9 -137 Se 6 2.9 4 26 10 43 Se 7 2.9 6 25 12 -92 Se 4 2.9 8 ...	Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 8.84 10.38 10.38 79 64 64	Ce Ce Se Se Se Se 0 5 + o - 0 5 o o - 0 4 + o o 0 4 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 1 5 o o o 1 3 o - o 1 3 - - o 1 4 o - o	8.8 10.4 10.4 79 64 64 Ce 0.24 0.25 0.75 Ce 0.25 0.75 0.25 Ce 0.25 0.25 0.25 Ce 0.75 0.75 0.75 Ce 0.75 0.25 0.74 Ce 0.75 0.75 0.26 Ce 0.75 0.24 0.25 Ce 0.25 0.76 0.75 Se 0.59 0.06 0.25 Se 0.90 0.94 0.75 Se 0.40 0.75 0.44 Se 0.59 0.25 0.56 Se 0.40 0.95 0.75 Se 0.10 0.05 0.25 Se 0.10 0.25 0.55 Se 0.90 0.75 0.45 Se 0.90 0...	mb-mp-gap-000070	I4_1 Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce][Se][Ce].[Ce] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Sn4Zr4	Zr Zr Zr Zr Sn Sn Sn Sn	data_ZrSn _symmetry_space_group_name_H-M Pnma _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_fo...	data_ZrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_fo...	Zr Zr 1 3.3 Zr 2 3.3 1 83 Zr 3 3.3 2 83 1 180 Sn 1 3.0 3 46 2 -90 Sn 2 3.0 4 46 5 49 Sn 3 3.0 1 46 2 -90 Sn 4 3.0 2 46 3 90	Zr Zr Zr Zr Sn Sn Sn Sn 5.8 5.26 5.97 90 90 90	Zr Zr Zr Zr Sn Sn Sn Sn 0 7 - - o 0 7 - o o 0 3 - - + 0 3 - o + 0 1 - o o 0 1 o o o 0 5 - o + 0 5 o o + 0 6 o - o 0 6 o o o 0 4 o o o 0 4 o o + 1 2 o - o 1 2 o o o 1 6 o - o 1 6 o o o 1 4 o o o 1 4 + o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o + o 2 6 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 7 - o o 2 7 o ...	5.8 5.3 6.0 90 90 90 Zr 0.10 0.25 0.88 Zr 0.60 0.25 0.62 Zr 0.40 0.75 0.38 Zr 0.90 0.75 0.12 Sn 0.11 0.25 0.38 Sn 0.61 0.25 0.12 Sn 0.39 0.75 0.88 Sn 0.89 0.75 0.62	mb-mp-gap-000072	Pnma Zr (4c) [Sn][Zr@@]12[Sn]3[Zr@]45[Sn][Zr@@]67[Sn]1[Zr]1893[Sn]2[Zr]1([Sn]4)([Sn@]568)[Sn]79 Sn (4c) [Zr]1234[Zr@]56[Sn@@]71[Zr@]18[Sn@@]96[Zr@]6%10[Sn@@]25[Zr]256[Sn@@]63[Zr]371[Zr@@]42[Sn@@]53[Zr]89%106
Mg6Sb6	Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb	data_MgSb _symmetry_space_group_name_H-M Cm _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 8 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell_fo...	data_MgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell...	Mg Mg 1 3.8 Mg 2 4.1 1 82 Mg 2 4.0 1 99 3 -153 Mg 4 3.8 2 99 1 128 Mg 5 4.1 2 46 4 -142 Sb 5 3.0 6 49 4 -178 Sb 1 3.2 2 112 3 -76 Sb 2 3.0 1 53 3 44 Sb 2 3.0 3 49 6 23 Sb 1 3.0 2 53 4 -17 Sb 5 3.0 4 53 6 -44	Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb 11.46 3.27 8.31 90 104 90	Mg Mg Mg Sb Sb Sb 0 5 + o o 0 5 o o o 0 4 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 0 + o o 0 3 + o - 0 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 - - o 1 1 + o o 1 4 o - o 1 4 - - o 2 4 + o + 2 4 o o + 2 3 + + o 2 3 + o o 2 3 o o o 2 5 + o o 2 5 o o o 2 2 + o o 3 3 + o o 4 4 + o o 4 5 o o o 5 5 + o o	11.5 3.3 8.3 90 104 90 Mg 0.34 0.00 0.68 Mg 0.50 0.50 0.38 Mg 0.22 0.00 0.04 Mg 0.84 0.50 0.68 Mg 1.00 0.00 0.38 Mg 0.72 0.50 0.04 Sb 0.94 0.00 0.00 Sb 0.10 0.50 0.71 Sb 0.23 0.50 0.36 Sb 0.44 0.50 0.00 Sb 0.60 0.00 0.71 Sb 0.73 0.00 0.36	mb-mp-gap-000075	Cm Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb][Mg][Sb]([Mg][Sb][Mg])[Mg].[Mg] Mg (2a) [Sb][Mg][Sb].[Sb][Mg][Sb].[Sb][Mg][Sb] Mg (2a) [Sb][Mg][Sb]1[Mg][Sb]([Mg]1)[Mg][Sb].[Sb].[Sb].[Sb] Mg (2a) [Sb][Mg][Sb][Mg][Sb][Mg][Sb][Mg][Sb]...
Ca4S44Sn20	Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S	data_CaSn5S11 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 9.79 _cell_length_b 17.3 _cell_length_c 12.98 _cell_angle_alpha 90.0 _cell_angle_beta 130.79 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volum...	data_CaSn5S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79 _cell_length_b 9.91 _cell_length_c 17.3 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 97.64 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volume ...	Ca Ca 1 8.9 Ca 1 6.5 2 68 Ca 1 8.9 3 69 2 180 Sn 1 4.9 2 27 3 -173 Sn 1 7.0 3 67 5 -79 Sn 3 4.9 4 27 1 173 Sn 3 7.0 1 67 7 79 Sn 5 3.9 1 67 6 -71 Sn 3 4.3 5 20 2 18 Sn 7 3.9 3 67 8 71 Sn 1 4.3 7 20 4 -18 Sn 6 4.6 10 47 2 -23 Sn 10 3.8 5 65 2 -86 Sn 8 4.6 12 47 4 23 Sn 12 3.8 7 65 4 86 Sn 13 3.7 5 32 9 1 Sn 14 3.7 5 66 ...	Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 9.79 9.91 17.3 90 90 97	Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 67 o o o 0 49 o o o 0 36 o o o 0 45 o + o 0 63 o o o 1 66 - o - 1 37 o o o 1 48 - o o 1 62 o o - 1 44 o o o 2 61 o o o 2 47 o - o 2 51 o o o 2 38 o o o 2 65 o...	9.8 9.9 17.3 90 90 97 Ca 0.66 0.78 0.43 Ca 0.16 0.28 0.07 Ca 0.34 0.22 0.57 Ca 0.84 0.72 0.93 Sn 0.47 0.70 0.17 Sn 0.97 0.20 0.33 Sn 0.53 0.30 0.83 Sn 0.03 0.80 0.67 Sn 0.86 0.83 0.17 Sn 0.36 0.33 0.33 Sn 0.14 0.17 0.83 Sn 0.64 0.67 0.67 Sn 0.60 0.08 0.17 Sn 0.10 0.58 0.33 Sn 0.40 0.92 0.83 Sn 0.90 0.42 0.67 Sn 0.73 0....	mb-mp-gap-000084	P2_1/c S (4e) [Ca][S]([Sn])[Sn] S (4e) [S][Ca]S([Sn][S])([Sn])[Sn] Ca (4e) [S][Ca][S].[S].[S].[S].[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] S (4e) [S][Sn]S[Sn].[S][S...
B6Co3Sm4	Sm Sm Sm Sm Co Co Co B B B B B B	data_Sm4(CoB2)3 _symmetry_space_group_name_H-M R-3m _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 22.64 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 166 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm12 Co9 B18' _cell_vol...	data_Sm4(CoB2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 8.15 _cell_angle_alpha 70.86 _cell_angle_beta 70.86 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm4 Co3 B6' _cell_volume...	Sm Sm 1 7.4 Sm 2 3.1 1 33 Sm 1 3.1 3 52 2 0 Co 1 3.5 4 151 3 180 Co 1 3.2 3 37 4 180 Co 2 3.2 4 37 3 -180 B 4 2.7 3 41 6 90 B 7 2.1 4 56 3 30 B 6 2.1 3 56 4 30 B 10 1.8 8 30 6 33 B 9 1.8 8 30 7 33 B 10 1.8 9 30 3 -114	Sm Sm Sm Sm Co Co Co B B B B B B 5.35 5.35 8.15 70 70 60	Sm Sm Sm Sm Co Co Co B B B B B B 0 6 - - o 0 6 - o o 0 6 o - o 0 5 o o o 0 7 o - o 0 12 - o o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 9 o o o 0 11 o - o 0 10 o o o 1 8 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 9 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 11 o o o 1 10 + o o 1 7 + o o 1 12 o + o 1 6 o o o 2 9 o o o 2 5 o o o 2...	5.3 5.3 8.2 70 70 59 Sm 0.26 0.26 0.23 Sm 0.74 0.74 0.77 Sm 0.41 0.41 0.77 Sm 0.59 0.59 0.23 Co 0.00 0.00 0.00 Co 0.11 0.11 0.66 Co 0.89 0.89 0.34 B 0.17 0.83 0.50 B 0.83 0.50 0.50 B 0.50 0.17 0.50 B 0.17 0.50 0.50 B 0.50 0.83 0.50 B 0.83 0.17 0.50	mb-mp-gap-000086	R-3m Co (1a) [Co]1[Co]2345[Sm@]67[Sm@@]84[Sm@@]49[Co]%10%11%121[Sm@@]1%13[Sm@@]3([Sm@]32[Sm@]56[Sm]([Sm@]%1013)[Sm@]74%11)[Sm]8[Sm@]9%12%13 Co (2c) B12B3[Co]4562B1B5B6B34.[Co] Sm (2c) [Sm][B@]12B3[Co]4B3[B@]3([B@]5([B@@]2([Co]1[Co][Sm]([Co]4)[Co][Co]35)[Sm])[Sm])[Sm] Sm (2c) [Sm][B@]12B3[Co]4[B@]53[Sm][B@]32[Co]1[Co][S...
Fe2O10S2	Fe Fe S S O O O O O O O O O O	data_FeSO5 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.38 _cell_length_b 7.36 _cell_length_c 7.11 _cell_angle_alpha 90.0 _cell_angle_beta 118.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe4 S4 O20' _cell_volume 339.95 ...	data_FeSO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21 _cell_length_b 5.21 _cell_length_c 7.27 _cell_angle_alpha 109.06 _cell_angle_beta 112.92 _cell_angle_gamma 90.09 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe2 S2 O10' _cell_volume 169....	Fe Fe 1 3.6 S 2 4.9 1 69 S 1 3.4 2 91 3 105 O 3 1.5 1 55 2 75 O 3 1.5 5 106 2 -26 O 4 1.5 1 22 2 -90 O 4 1.5 7 106 1 180 O 1 2.0 7 90 5 42 O 4 1.5 8 110 7 119 O 5 2.9 7 48 8 -38 O 3 1.5 6 110 5 -119 O 2 1.9 1 17 9 0 O 11 2.7 5 60 7 67	Fe Fe S S O O O O O O O O O O 5.21 5.21 7.27 109 112 90	Fe Fe S S O O O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 4 o - o 0 13 o - o 0 8 o o o 1 13 - - - 1 11 - - o 1 5 - o o 1 7 o - - 1 9 o o - 1 12 o o o 2 11 o o o 2 4 o o o 2 5 o o o 2 10 + o o 3 8 - o o 3 7 o o o 3 6 o o o 3 9 o o o	5.2 5.2 7.3 109 112 90 Fe 0.50 0.00 0.50 Fe 0.00 0.00 0.00 S 0.87 0.62 0.25 S 0.13 0.38 0.75 O 0.66 0.68 0.34 O 0.84 0.32 0.16 O 0.34 0.32 0.66 O 0.16 0.68 0.84 O 0.84 0.26 0.58 O 0.18 0.26 0.92 O 0.16 0.74 0.42 O 0.82 0.74 0.08 O 0.32 0.07 0.25 O 0.68 0.93 0.75	mb-mp-gap-000088	C2/c Fe (2a) [O][Fe]([O])([O])([O])([O])[O] O (2e) [Fe]O[Fe] S (2e) [O]S(=O)(=O)[O] O (4f) O=S O (4f) [S]O[Fe]
CoLi5Mn2O8	Li Li Li Li Li Mn Mn Co O O O O O O O O	data_Li5Mn2CoO8 _symmetry_space_group_name_H-M P2/m _cell_length_a 5.23 _cell_length_b 2.89 _cell_length_c 9.69 _cell_angle_alpha 90.0 _cell_angle_beta 99.18 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 10 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_vol...	data_Li5Mn2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89 _cell_length_b 5.23 _cell_length_c 9.69 _cell_angle_alpha 99.18 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_vol...	Li Li 1 4.9 Li 1 3.0 2 71 Li 2 3.0 1 71 3 118 Li 2 2.8 1 31 3 59 Mn 1 3.0 3 93 5 125 Mn 6 3.0 1 60 3 54 Co 4 2.8 1 32 5 -180 O 7 2.2 3 47 1 -131 O 8 1.8 4 45 5 54 O 7 2.0 3 44 1 58 O 2 2.1 5 48 10 177 O 3 2.0 5 47 1 -66 O 4 2.2 10 93 8 89 O 8 1.9 1 48 5 57 O 4 2.1 2 47 14 82	Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 5.23 9.69 99 90 90	Li Li Li Li Li Mn Mn Co O O O O O O O O 0 14 o o o 0 14 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 12 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 13 o + o 2 12 - o o 2 12 o o o 2 8 - o o 2 8 o o o 2 10 o o o 2 14 o + o 3 13 - o o 3 13 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 15 o o o 4 9 - o o 4 9 o o o 4 ...	2.9 5.2 9.7 99 90 90 Li 0.50 0.26 0.26 Li 0.50 0.74 0.74 Li 0.00 0.76 0.26 Li 0.00 0.24 0.74 Li 0.00 0.50 0.50 Mn 0.00 0.00 0.00 Mn 0.50 0.50 0.00 Co 0.50 0.00 0.50 O 0.50 0.90 0.12 O 0.50 0.32 0.61 O 0.00 0.40 0.12 O 0.00 0.89 0.61 O 0.50 0.68 0.39 O 0.50 0.10 0.88 O 0.00 0.11 0.39 O 0.00 0.60 0.88	mb-mp-gap-000103	P2/m Mn (1a) [O][Mn]([O])([O])([O])([O])[O] Mn (1e) [O][Mn]([O])([O])([O])([O])[O] Co (1f) [O][Co]([O])([O])([O])([O])[O] Li (1g) [Li][O].[O].[O].[O].[O].[O] O (2m) [Li][Co]O[Co].[Li][Li].[Li] Li (2m) [Li][O].[O].[O].[O].[O].[O] O (2m) [Mn][Mn]O[Mn].[Li][Li].[Li] O (2n) [Li][Co]O[Li].[Li][Li].[Li] Li (2n) [Li][O].[O].[...
Cu3PbScSe4	Sc Cu Cu Cu Pb Se Se Se Se	data_ScCu3PbSe4 _symmetry_space_group_name_H-M P-43m _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 215 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_v...	data_ScCu3PbSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_vol...	Sc Cu 1 3.1 Cu 1 3.1 2 90 Cu 1 3.1 2 90 3 -90 Pb 2 4.3 3 60 4 -71 Se 1 2.5 2 55 3 -45 Se 5 2.8 6 109 2 -60 Se 5 2.8 6 109 7 120 Se 5 2.8 6 109 7 -120	Sc Cu Cu Cu Pb Se Se Se Se 6.14 6.14 6.14 90 90 90	Sc Cu Cu Cu Pb Se Se Se Se 0 6 - - o 0 8 - o - 0 7 o - - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 o o o 0 2 o o - 0 3 o o o 0 3 - o o 1 8 - o - 1 6 - o o 1 5 o o o 1 7 o o - 2 6 - - o 2 8 - o o 2 7 o - o 2 5 o o o 3 7 o - - 3 5 o o o 3 6 o - o 3 8 o o - 4 5 o o o 4 7 o o o 4 8 o o o 4 6 o o o	6.1 6.1 6.1 90 90 90 Sc 0.00 0.00 0.00 Cu 0.00 0.50 0.00 Cu 0.00 0.00 0.50 Cu 0.50 0.00 0.00 Pb 0.50 0.50 0.50 Se 0.23 0.23 0.23 Se 0.77 0.77 0.23 Se 0.23 0.77 0.77 Se 0.77 0.23 0.77	mb-mp-gap-000105	P-43m Sc (1a) [Cu][Se][Sc]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu] Pb (1b) [Se][Pb]([Se])([Se])[Se] Cu (3d) [Se]1[Sc]2[Cu]341([Se]2)[Se][Sc]4[Se]3 Se (4e) [Cu][Sc]1([Cu])[Se][Cu]1.[Pb]
Mo4Na4O20Zn4	Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O	data_NaZnMoO5 _symmetry_space_group_name_H-M Pna2_1 _cell_length_a 7.98 _cell_length_b 9.37 _cell_length_c 6.2 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 33 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume...	data_NaZnMoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.2 _cell_length_b 7.98 _cell_length_c 9.37 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume ...	Na Na 1 8.8 Na 2 4.2 1 35 Na 1 4.2 3 59 2 0 Zn 2 3.5 4 35 3 159 Zn 1 3.5 4 92 3 64 Zn 3 5.6 2 69 6 -38 Zn 4 3.5 1 55 5 85 Mo 3 3.4 8 15 4 -168 Mo 4 3.4 7 15 5 33 Mo 6 3.5 7 35 3 52 Mo 5 3.5 8 35 4 -173 O 1 2.6 4 38 8 -113 O 10 1.8 2 35 3 37 O 11 1.8 3 35 6 61 O 4 2.6 5 74 13 62 O 9 1.8 8 30 1 -27 O 10 1.8 7 30 14 -160 ...	Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 6.2 7.98 9.37 90 90 90	Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 30 o o - 0 16 o o o 0 19 o + o 0 27 o o o 0 12 o o o 0 21 o + - 0 15 o + o 1 26 o o o 1 18 - - o 1 17 - o o 1 31 o o + 1 14 o - o 1 20 o - + 1 13 o o o 2 25 o o o 2 17 - o o 2 28 o o o 2 18 - o o 2 23 o o o 2 13 o o o 2 14 o o o 3 19 o o o 3 ...	6.2 8.0 9.4 90 90 90 Na 0.66 0.86 0.18 Na 0.16 0.14 0.82 Na 0.16 0.64 0.68 Na 0.66 0.36 0.32 Zn 0.40 0.01 0.50 Zn 0.90 0.99 0.50 Zn 0.90 0.49 1.00 Zn 0.40 0.51 0.00 Mo 0.15 0.62 0.33 Mo 0.65 0.38 0.67 Mo 0.65 0.88 0.83 Mo 0.15 0.12 0.17 O 0.91 0.61 0.22 O 0.41 0.39 0.78 O 0.41 0.89 0.72 O 0.91 0.11 0.28 O 0.39 0.61 0.2...	mb-mp-gap-000107	Pna2_1 O (4a) O=[Mo] Mo (4a) [O][Mo]([O])([O])[O] Na (4a) [O][Na].[O].[O].[O].[O].[O].[O] Zn (4a) [O][Zn]([O])([O])([O])([O])[O] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo].[Zn] O (4a) [Zn]O[Zn].[Na]
Mn6Si6V4	Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si	data_Mn3V2Si3 _symmetry_space_group_name_H-M P6_3/mcm _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 193 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume ...	data_Mn3V2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.11 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume 20...	Mn Mn 1 4.6 Mn 1 4.6 2 161 Mn 1 4.1 3 82 2 36 Mn 3 3.0 4 53 1 158 Mn 2 3.0 4 53 1 -158 V 5 2.9 3 59 1 8 V 6 2.9 2 59 1 -8 V 8 2.4 6 66 4 -55 V 7 2.4 5 66 4 55 Si 7 2.5 8 36 1 -90 Si 3 2.4 7 56 5 66 Si 2 2.4 8 56 6 -66 Si 9 2.5 10 36 8 -35 Si 6 2.4 8 56 9 72 Si 5 2.4 7 56 10 -72	Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 7.07 7.07 4.8 90 90 120	Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 0 10 o o o 0 13 o o - 0 13 o o o 0 8 o o - 0 7 o o o 0 11 o + o 0 4 o + - 0 4 o + o 0 12 + o o 0 5 + o - 0 5 + o o 0 9 o o - 0 6 o o o 1 5 o o - 1 5 o o o 1 12 o o o 1 3 o + - 1 3 o + o 1 10 o + o 1 8 o o - 1 7 o o o 1 9 o + - 1 14 o o - 1 14 o o o 1 11 o + o 1 6 o + o 2 4 o ...	7.1 7.1 4.8 90 90 120 Mn 0.74 0.74 0.25 Mn 0.26 1.00 0.25 Mn 1.00 0.26 0.25 Mn 0.26 0.26 0.75 Mn 0.74 0.00 0.75 Mn 0.00 0.74 0.75 V 0.67 0.33 0.50 V 0.33 0.67 0.50 V 0.33 0.67 1.00 V 0.67 0.33 1.00 Si 0.38 0.38 0.25 Si 0.62 0.00 0.25 Si 0.00 0.62 0.25 Si 0.62 0.62 0.75 Si 0.38 1.00 0.75 Si 1.00 0.38 0.75	mb-mp-gap-000108	Cmcm Si (2c) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163 Mn (2c) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@@]87[Mn@@]%15([Mn]356%13)[Mn]%16921 V (4e) [Mn@]123[Si@@]45[Mn]673[Si]382[V]29%10%11[Si@]%121[Mn@]1...
Cl4Hg4N4	Hg Hg Hg Hg N N N N Cl Cl Cl Cl	data_HgNCl _symmetry_space_group_name_H-M Pmmn _cell_length_a 7.95 _cell_length_b 13.03 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 59 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _...	data_HgNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.03 _cell_length_b 7.95 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _...	Hg Hg 1 6.5 Hg 1 4.0 2 90 Hg 2 4.0 3 59 1 180 N 1 5.2 3 113 2 125 N 5 1.1 1 122 3 75 N 1 3.4 3 54 2 2 N 7 1.1 4 28 2 3 Cl 2 2.8 8 104 7 -48 Cl 1 2.8 5 46 6 -154 Cl 6 4.9 5 116 1 -38 Cl 1 2.9 3 47 7 103	Hg Hg Hg Hg N N N N Cl Cl Cl Cl 13.03 7.95 4.01 90 90 90	Cl Cl Hg Hg N N 0 3 - o o 0 3 o o o 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 3 - o o 1 3 o o o 2 5 o - - 2 4 o o o 3 5 + o o 3 4 + o o 4 5 o o -	13.0 8.0 4.0 90 90 90 Hg 0.50 0.50 0.00 Hg 0.00 0.50 0.00 Hg 0.50 0.00 0.00 Hg 0.00 0.00 0.00 N 0.71 0.75 0.98 N 0.79 0.75 0.98 N 0.29 0.25 0.02 N 0.21 0.25 0.02 Cl 0.04 0.75 0.49 Cl 0.46 0.75 0.49 Cl 0.96 0.25 0.51 Cl 0.54 0.25 0.51	mb-mp-gap-000111	Pmmn Hg (4c) [N].[N].[Cl].[Cl].[Cl].[Cl].[Hg] N (4e) N#N Cl (4e) [N].[Cl].[Hg].[Hg].[Hg].[Hg]
Ce6Tm2	Ce Ce Ce Ce Ce Ce Tm Tm	data_Ce3Tm _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98...	data_Ce3Tm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98 _cel...	Ce Ce 1 3.5 Ce 1 3.5 2 60 Ce 2 3.5 1 90 3 125 Ce 4 3.5 1 45 2 -180 Ce 4 3.5 5 60 2 -125 Tm 5 3.5 4 60 1 -55 Tm 2 3.5 1 60 5 55	Ce Ce Ce Ce Ce Ce Tm Tm 6.97 6.97 5.71 90 90 120	Ce Ce Ce Ce Ce Ce Tm Tm 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o ...	7.0 7.0 5.7 90 90 119 Ce 0.17 0.33 0.25 Ce 0.67 0.83 0.25 Ce 0.17 0.83 0.25 Ce 0.83 0.67 0.75 Ce 0.33 0.17 0.75 Ce 0.83 0.17 0.75 Tm 0.33 0.67 0.75 Tm 0.67 0.33 0.25	mb-mp-gap-000116	P6_3/mmc Tm (2d) [Ce]1234[Ce]567[Ce]82[Ce]29[Ce]%10%111[Tm]1%1246[Ce]467[Ce]89[Ce]7%126[Ce]2%101[Ce]1%11[Ce]35[Ce]471 Ce (6h) [Ce]12345[Tm]678[Ce]9%103[Ce]3%112[Tm]2%121[Ce@@]1%13[Ce@@]6([Ce@@]67[Tm]5%10%11[Ce@@]216)[Ce@]18[Tm]493[Ce@]%12%131
Co6Sn2	Co Co Co Co Co Co Sn Sn	data_Co3Sn _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.69...	data_Co3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.98 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.7 _cel...	Co Co 1 2.8 Co 2 2.8 1 60 Co 2 2.6 1 90 3 125 Co 1 2.6 4 47 2 -180 Co 4 2.8 5 60 2 -125 Sn 5 2.7 4 58 1 -55 Sn 2 2.7 1 58 6 29	Co Co Co Co Co Co Sn Sn 5.32 5.32 4.23 90 90 119	Co Co Co Co Co Co Sn Sn 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o ...	5.3 5.3 4.2 90 90 119 Co 0.16 0.32 0.25 Co 0.68 0.84 0.25 Co 0.16 0.84 0.25 Co 0.84 0.68 0.75 Co 0.32 0.16 0.75 Co 0.84 0.16 0.75 Sn 0.33 0.67 0.75 Sn 0.67 0.33 0.25	mb-mp-gap-000117	P6_3/mmc Sn (2d) [Co]1234[Co]567[Co@]82[Co@]29[Co@]%101[Co@]1%11[Co@]35[Co@@]3%11[Co]5%117[Sn@]46[Co]3%11([Co@@]2%101)[Co@@]895 Co (6h) [Co@@]123[Co@]45[Sn@@]61[Co]178[Sn@]95[Co]5%10%11[Sn@@]24[Co]245[Sn@]53[Co]361[Co]125[Co]79%10[Co]8%11431
CsEuO3	Cs Eu O O O	data_CsEuO3 _symmetry_space_group_name_H-M Pm-3m _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 221 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _ce...	data_CsEuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _cell...	Cs Eu 1 4.0 O 2 2.3 1 55 O 2 2.3 1 55 3 -120 O 2 2.3 1 55 3 120	Cs Eu O O O 4.6 4.6 4.6 90 90 90	Cs Eu O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o +	4.6 4.6 4.6 90 90 90 Cs 0.00 0.00 0.00 Eu 0.50 0.50 0.50 O 0.50 0.50 0.00 O 0.50 0.00 0.50 O 0.00 0.50 0.50	mb-mp-gap-000119	Pm-3m Cs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] Eu (1b) [O][Eu]([O])([O])([O])([O])[O] O (3c) [Eu]O[Eu]
LaSr3	Sr Sr Sr La	data_Sr3La _symmetry_space_group_name_H-M Fm-3m _cell_length_a 9.17 _cell_length_b 9.17 _cell_length_c 9.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr12 La4' _cell_volume 771.71 _c...	data_Sr3La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49 _cell_length_b 6.49 _cell_length_c 6.49 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr3 La1' _cell_volume 192.93 _cell...	Sr Sr 1 7.9 Sr 1 4.0 2 0 La 2 4.0 3 180 1 90	Sr Sr Sr La 6.49 6.49 6.49 60 60 60	Sr Sr Sr La 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o -	6.5 6.5 6.5 59 59 59 Sr 0.00 0.00 0.00 Sr 0.50 0.50 0.50 Sr 0.25 0.25 0.25 La 0.75 0.75 0.75	mb-mp-gap-000122	Fm-3m La (1a) [Sr]1[Sr][Sr][Sr][Sr][Sr]1.[Sr][Sr][Sr][Sr][La]([Sr][Sr])([Sr])[Sr] Sr (1b) [La][Sr][La@]12[Sr][La]3[Sr][Sr][Sr][La@@]([Sr]1)([Sr]2)[Sr]3.[La][Sr][La] Sr (2c) [Sr][Sr][La][Sr][La]([Sr][Sr][Sr][La]([Sr][Sr])[Sr])[Sr][Sr].[La]
F10Fe4O4	Fe Fe Fe Fe O O O O F F F F F F F F F F	data_Fe2O2F5 _symmetry_space_group_name_H-M Imma _cell_length_a 7.65 _cell_length_b 11.37 _cell_length_c 5.61 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 74 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe8 O8 F20' _cell_volume 488....	data_Fe2O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61 _cell_length_b 7.41 _cell_length_c 7.41 _cell_angle_alpha 62.22 _cell_angle_beta 67.75 _cell_angle_gamma 67.75 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe4 O4 F10' _cell_volume 24...	Fe Fe 1 8.0 Fe 1 3.7 2 36 Fe 1 3.7 3 62 2 -33 O 1 2.4 4 76 3 -81 O 1 2.4 5 180 3 -101 O 2 2.4 3 31 4 52 O 6 5.8 1 90 5 -17 F 1 2.0 5 87 6 -92 F 4 2.0 1 21 9 61 F 6 3.1 1 90 9 96 F 3 2.0 5 52 1 136 F 3 2.0 1 21 12 -111 F 1 2.0 11 42 9 -79 F 4 2.0 10 88 5 42 F 9 2.7 6 62 1 -169 F 9 2.7 14 59 8 14 F 3 2.0 4 18 13 132	Fe Fe Fe Fe O O O O F F F F F F F F F F 5.61 7.41 7.41 62 67 67	Fe Fe Fe Fe O O O O F F F F F F F F F F 0 13 o o o 0 4 o o o 0 8 o o o 0 12 o o o 0 5 o o o 0 9 o o o 1 7 - - - 1 15 - - o 1 10 - o - 1 14 o - o 1 11 o o - 1 6 o o o 2 8 o - o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o - o 2 12 o o o 3 13 o o - 3 17 o o o 3 14 o o o 3 10 o o - 3 16 o o - 3 9 o o o 4 5 - o o 6 7 o - -	5.6 7.4 7.4 62 67 67 Fe 0.50 0.50 0.50 Fe 0.00 0.00 0.00 Fe 0.50 0.00 0.50 Fe 0.50 0.50 0.00 O 0.05 0.54 0.54 O 0.95 0.46 0.46 O 0.38 0.04 0.04 O 0.62 0.96 0.96 F 0.40 0.81 0.44 F 0.60 0.56 0.19 F 0.85 0.31 0.94 F 0.15 0.06 0.69 F 0.60 0.19 0.56 F 0.40 0.44 0.81 F 0.15 0.69 0.06 F 0.85 0.94 0.31 F 0.61 0.75 0.75 F 0.39...	mb-mp-gap-000127	Imma Fe (2a) [O][Fe](F)(F)(F)(F)[O] Fe (2c) F[Fe](F)(F)(F)(F)F F (2e) F[Fe](F)F.F[Fe]F.[O].[O] O (4h) [O][O] F (8j) F[Fe](F)F.[O].[Fe]
Al12Li12	Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al	data_LiAl _symmetry_space_group_name_H-M Cmce _cell_length_a 12.79 _cell_length_b 12.28 _cell_length_c 5.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural LiAl _chemical_formula_sum 'Li24 Al24' _cell_volume 927.27 _cel...	data_LiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.9 _cell_length_b 8.87 _cell_length_c 8.87 _cell_angle_alpha 92.32 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl _chemical_formula_sum 'Li12 Al12' _cell_volume 463.63 _cell...	Li Li 1 6.5 Li 2 6.4 1 90 Li 1 6.4 3 46 2 180 Li 3 3.3 4 12 2 0 Li 2 3.3 1 55 5 105 Li 6 3.3 2 61 1 -14 Li 5 3.3 3 61 4 -67 Li 5 3.6 7 47 4 41 Li 5 3.6 7 47 2 41 Li 9 3.1 1 57 4 12 Li 10 3.1 2 57 3 12 Al 5 2.8 3 55 8 88 Al 13 2.8 5 61 4 36 Al 6 2.8 9 22 7 148 Al 10 2.8 7 58 1 -43 Al 7 2.8 1 55 6 37 Al 17 2.8 7 61 2 -36...	Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 5.9 8.87 8.87 92 90 90	Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 0 12 o - o 0 2 o - o 0 2 + - o 0 16 o o o 0 9 o - o 0 6 o o o 0 18 o - o 0 14 + o o 0 10 o o o 0 5 + o o 1 5 o o o 1 11 o o o 1 15 - o o 1 19 o o + 1 3 - o + 1 3 o o + 1 6 o o o 1 8 o o + 1 17 o o o 1 13 o o + 2 7 o o o 2 11 o o o 2 18 - o o 2 14 o...	5.9 8.9 8.9 92 90 90 Li 0.75 0.01 0.51 Li 0.25 0.49 0.99 Li 0.25 0.99 0.49 Li 0.75 0.51 0.01 Li 0.50 0.69 0.31 Li 0.00 0.19 0.81 Li 0.50 0.31 0.69 Li 0.00 0.81 0.19 Li 0.39 0.29 0.29 Li 0.61 0.71 0.71 Li 0.89 0.21 0.21 Li 0.11 0.79 0.79 Al 0.54 1.00 0.23 Al 0.46 0.77 0.00 Al 0.04 0.27 0.50 Al 0.96 0.50 0.73 Al 0.46 0.0...	mb-mp-gap-000129	Cmce Li (4d) [Li][Al][Al][Li].[Li][Al][Al][Al]([Al][Li])[Li] Li (4e) [Li][Al]([Li])[Li].[Li][Al]([Li])[Li].[Li][Al].[Al] Al (4f) [Li][Al]([Al]12([Al][Al]1)[Al][Al]2[Li])[Li].[Li] Li (4f) [Li][Al][Al]([Al]([Li])[Li])[Al].[Al][Al][Al]([Li])[Li] Al (8g) [Li][Al]1[Al]2[Al@]3([Al@@]1([Al@@]23[Li])[Li])[Li].[Li][Li]
F44Li4O2Th10	Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F	data_Li2Th5OF22 _symmetry_space_group_name_H-M P42_12 _cell_length_a 11.31 _cell_length_b 11.31 _cell_length_c 6.94 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 90 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell...	data_Li2Th5OF22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94 _cell_length_b 11.31 _cell_length_c 11.31 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell_v...	Li Li 1 8.7 Li 1 3.5 2 67 Li 2 3.5 1 67 3 -180 Th 1 3.0 3 55 2 90 Th 1 3.0 3 55 5 -180 Th 1 5.8 3 73 5 90 Th 2 3.0 4 55 1 0 Th 5 4.6 1 96 3 180 Th 6 4.6 1 96 3 180 Th 1 3.0 7 52 5 124 Th 1 3.0 8 52 5 -124 Th 5 4.6 8 49 9 22 Th 8 4.6 6 49 2 -31 O 13 3.0 5 68 8 70 O 14 3.0 8 68 6 -70 F 9 2.4 13 13 5 113 F 10 2.4 6 65 11 ...	Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 6.94 11.31 11.31 90 90 90	Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 31 o o o 0 30 o o o 0 56 o o o 0 33 o o o 0 58 o o o 0 32 o o o 1 35 o - o 1 34 o o - 1 59 o o o 1 28 o - - 1 57 + o o 1 29 o o o 2 37 o o o 2 58 o o o 2 36 o o o 2 26 o o o 2 27 o o o...	6.9 11.3 11.3 90 90 90 Li 0.25 0.50 0.50 Li 0.75 0.00 0.00 Li 0.75 0.50 0.50 Li 0.25 0.00 0.00 Th 0.50 0.35 0.65 Th 0.50 0.65 0.35 Th 0.50 0.85 0.85 Th 0.50 0.15 0.15 Th 0.00 0.16 0.84 Th 0.00 0.84 0.16 Th 0.00 0.66 0.66 Th 0.00 0.34 0.34 Th 0.26 0.00 0.50 Th 0.74 0.50 0.00 O 0.69 0.00 0.50 O 0.31 0.50 0.00 F 0.06 0.09...	mb-mp-gap-000134	P42_12 F (2a) [Li]F.[Li] F (2b) [Li]F.[Li] Th (2c) F[Th](F)(F)(F)(F)F.[F].[F] O (2c) [O].[F].[F].[F].[F].[F].[F].[F].[F] Li (4d) [Li]F.[F].[F].[F].[F].[F] Th (4e) F[Th](F)(F)(F)(F)F.[F].[F].[F] Th (4f) F[Th](F)(F)(F)(F)F.[F].[F].[F] F (8g) F[Th](F)(F)(F)F.F[Th](F)(F)F F (8g) F[Th](F)(F)(F)F.F[Th](F)F.[O] F (8g) F[Th](F...
K8O24Si8	K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O	data_KSiO3 _symmetry_space_group_name_H-M Cmce _cell_length_a 11.8 _cell_length_b 10.09 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K16 Si16 O48' _cell_volume 1340....	data_KSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76 _cell_length_b 7.76 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 98.93 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K8 Si8 O24' _cell_volume 670.22 ...	K K 1 7.4 K 2 5.9 1 90 K 1 5.9 3 51 2 -180 K 2 4.4 3 48 1 30 K 5 3.7 4 50 1 -60 K 2 3.9 3 41 5 171 K 4 3.9 1 41 6 -171 Si 8 3.6 6 43 4 -94 Si 7 3.6 5 43 2 94 Si 6 3.6 7 18 2 111 Si 5 3.6 8 18 4 -111 Si 3 3.7 4 10 6 -151 Si 12 3.1 1 63 8 -81 Si 2 3.7 1 10 5 -151 Si 12 3.1 4 63 8 81 O 5 4.3 12 69 14 69 O 6 4.3 11 69 9 0 ...	K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 7.76 7.76 11.26 90 90 98	K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o - 0 36 o o o 0 25 o o o 0 31 o + o 0 16 o + o 0 23 o o o 0 28 o o o 0 19 o o o 0 38 o + o 0 32 o + o 1 33 - o o 1 39 - o o 1 24 o o o 1 30 - o o 1 17 - o o 1 29 o o o 1 18 o o o 1 37 o o o 1 35 o o + 1 22 o o o 2 36 o - o 2...	7.8 7.8 11.3 90 90 98 K 0.49 0.99 0.25 K 0.01 0.51 0.75 K 0.51 0.01 0.75 K 0.99 0.49 0.25 K 0.32 0.32 0.47 K 0.68 0.68 0.53 K 0.18 0.18 0.97 K 0.82 0.82 0.03 Si 0.99 0.99 0.32 Si 0.01 0.01 0.68 Si 0.51 0.51 0.82 Si 0.49 0.49 0.18 Si 0.80 0.20 0.50 Si 0.30 0.70 0.00 Si 0.20 0.80 0.50 Si 0.70 0.30 0.00 O 0.04 0.04 0.18 O...	mb-mp-gap-000138	Cmce Si (4d) [O][Si]([O])([O])[O] K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O] O (4f) O=[Si] O (4f) O=[Si] K (4f) [O][K].[O].[O].[O].[O].[O].[O].[O] Si (4f) [O][Si]([O])([O])[O] O (8g) O=[Si] O (8g) [Si]O[Si]
C4H24Cl4K2N4O8P2Pt2	K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O	data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M P-1 _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 2 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H24...	data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H...	K K 1 5.2 P 2 3.9 1 82 P 1 3.9 2 82 3 -180 H 3 2.4 1 14 2 -154 H 4 2.4 2 14 1 154 H 5 1.8 3 69 2 -69 H 6 1.8 4 69 1 69 H 3 2.4 7 69 5 -175 H 4 2.4 8 69 6 175 H 9 1.8 3 68 7 174 H 10 1.8 4 68 8 -174 H 5 2.5 3 74 7 -93 H 6 2.5 4 74 8 93 H 13 1.7 5 67 7 61 H 14 1.7 6 67 8 -61 H 1 2.9 15 81 5 118 H 2 2.9 16 81 6 -118 H 11 ...	K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 8.27 8.88 8.95 86 69 85	K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 0 46 o o o 0 45 o o o 0 24 o o o 0 22 o o o 0 16 o o o 0 48 o - o 0 26 o - o 0 40 o o o 0 38 o o o 0 49 o o o 0 27 o o o 0 43 o o o 0 41 o o o 1 40 o o o 1 42 o o o 1 48 o o o 1 26 o o o 1 41 o o o 1 39 o o o 1 49 ...	8.3 8.9 9.0 86 69 85 K 0.42 0.22 0.58 K 0.58 0.78 0.42 P 0.18 0.78 0.27 P 0.82 0.22 0.73 H 0.21 0.54 0.41 H 0.79 0.46 0.59 H 0.38 0.56 0.22 H 0.62 0.44 0.78 H 0.40 0.80 0.01 H 0.60 0.20 0.99 H 0.24 0.95 0.04 H 0.76 0.05 0.96 H 0.02 0.50 0.25 H 0.98 0.50 0.75 H 0.19 0.37 0.23 H 0.81 0.63 0.77 H 0.14 0.03 0.68 H 0.86 0.9...	mb-mp-gap-000142	P-1 O (2i) O O (2i) O C (2i) [CH2][N] C (2i) [CH2][N] H (2i) [CH] H (2i) [CH] H (2i) [CH] H (2i) [CH] P (2i) [C]P(=O)([O])[C] O (2i) [H].[H].O=[P] O (2i) [H].[H].O=[P] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] K (2i) [H].[O][K].[O].[Cl].[Cl].[Cl].[OH].[OH].[OH] N (2i) [NH2] N (2i) [NH2] H (2...
Cu20O56Si16	Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O	data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M Pbca _cell_length_a 5.57 _cell_length_b 20.02 _cell_length_c 9.48 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 61 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_vo...	data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57 _cell_length_b 9.48 _cell_length_c 20.02 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_vo...	Cu Cu 1 11.6 Cu 1 5.6 2 61 Cu 2 5.5 3 78 1 60 Cu 2 2.8 4 61 3 -83 Cu 1 2.8 3 59 4 -76 Cu 4 2.8 2 61 5 -180 Cu 3 2.8 1 59 6 -180 Cu 7 5.4 4 77 2 -76 Cu 3 5.5 8 107 6 89 Cu 8 4.9 2 16 3 155 Cu 7 4.9 4 80 11 49 Cu 10 3.1 3 72 8 -25 Cu 9 3.1 7 76 4 -156 Cu 12 3.1 4 67 6 -2 Cu 11 3.1 3 54 8 -151 Cu 13 3.0 10 62 3 90 Cu 10 3...	Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.57 9.48 20.02 90 90 90	Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 o o o 0 75 o o o 0 36 + o o 0 70 + o o 1 71 o o o 1 37 o o o 1 74 o o o 1 40 o o o 2 73 o o o 2...	5.6 9.5 20.0 90 90 90 Cu 0.82 0.75 0.24 Cu 0.68 0.25 0.76 Cu 0.32 0.25 0.26 Cu 0.18 0.75 0.74 Cu 0.18 0.25 0.76 Cu 0.32 0.75 0.24 Cu 0.68 0.75 0.74 Cu 0.82 0.25 0.26 Cu 0.47 0.68 1.00 Cu 0.03 0.18 0.00 Cu 0.97 0.32 0.50 Cu 0.53 0.82 0.50 Cu 0.53 0.32 0.00 Cu 0.97 0.82 1.00 Cu 0.03 0.68 0.50 Cu 0.47 0.18 0.50 Cu 0.50 0....	mb-mp-gap-000148	Pbca Cu (4b) [O][Cu]([O])([O])[O].[O].[O] O (8c) [Cu]O[Cu].[Cu] Cu (8c) [O][Cu]([O])([O])([O])[O] Cu (8c) [O][Cu]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] O (8c) [Si]O[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu][Cu] O (8c) [Si]O[Si] O (8c) [Si]O[Si]
S36Sb16Sm12	Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S	data_Sm3Sb4S9 _symmetry_space_group_name_H-M Pnma _cell_length_a 15.86 _cell_length_b 3.85 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume ...	data_Sm3Sb4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85 _cell_length_b 15.86 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume ...	Sm Sm 1 12.1 Sm 2 13.0 1 121 Sm 3 12.1 2 59 1 0 Sm 1 4.2 4 32 2 161 Sm 2 4.2 1 7 5 0 Sm 3 4.2 2 32 6 -162 Sm 4 4.2 3 7 7 0 Sm 6 4.1 1 20 5 0 Sm 2 4.4 6 67 9 -180 Sm 8 4.1 3 20 7 0 Sm 4 4.4 8 67 11 180 Sb 4 4.3 8 68 6 18 Sb 3 4.3 7 68 11 151 Sb 2 4.3 6 68 13 -29 Sb 1 4.3 5 68 9 -151 Sb 12 4.8 8 105 11 -24 Sb 15 3.3 13 4...	Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.85 15.86 24.59 90 90 90	Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 31 o o o 0 31 + o o 0 51 o o - 0 51 + o - 0 35 o o o 0 35 + o o 0 52 o o - 0 49 o o o 1 30 o o o 1 30 + o o 1 34 o o o 1 34 + o o 1 50 o o o 1 50 + o o 1 53 o o o...	3.8 15.9 24.6 90 90 90 Sm 0.75 0.37 0.06 Sm 0.75 0.87 0.44 Sm 0.25 0.63 0.94 Sm 0.25 0.13 0.56 Sm 0.75 0.17 0.18 Sm 0.75 0.67 0.32 Sm 0.25 0.83 0.82 Sm 0.25 0.33 0.68 Sm 0.75 0.46 0.23 Sm 0.75 0.96 0.27 Sm 0.25 0.54 0.77 Sm 0.25 0.04 0.73 Sb 0.75 0.35 0.50 Sb 0.75 0.85 1.00 Sb 0.25 0.65 0.50 Sb 0.25 0.15 0.00 Sb 0.75 0...	mb-mp-gap-000150	Pnma S (4c) S1[Sm]2S[Sm]1S2.[Sb][Sb].[Sb][Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[S].[Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] S (4c) [S][Sm@]12S[Sm@@]2(S21[Sm]1[Sm]2S1)[S].[Sb] S (4c) [S][Sm@]12S[Sm]3[S@]42[Sm@]1([S])S[Sm]34.[Sb] Sm (4c) [S...
AsSeU2	U U As Se	data_U2AsSe _symmetry_space_group_name_H-M P4/mmm _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.1...	data_U2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.15 _...	U U 1 3.7 As 1 3.0 2 125 Se 1 3.1 2 54 3 0	U U As Se 3.52 3.52 7.13 90 90 90	U U As Se 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o	3.5 3.5 7.1 90 90 90 U 0.50 0.50 0.24 U 0.50 0.50 0.76 As 0.00 0.00 0.00 Se 0.00 0.00 0.50	mb-mp-gap-000169	P4/mmm As (1a) [Se]1[U]2345[U]6781[As]2[U]1298[U@@]84[As]3[U]345([As]72)[U@]8([Se]9)[U]2[As]3[U@]42[As]61 Se (1b) [Se]1[U]2345[Se][U]675[U@]5([U]89%101[Se][U]16%10[As]2[U]231[U]19([U@@]45[As]81)[Se]2)[Se]7 U (2h) [U][As]1[U@]23[Se][U@@]45[As]3[U]361([Se]2)[Se][U@]([As]3[U])([As]46)[Se]5
Al3CoRh2U3	U U U Al Al Al Co Rh Rh	data_U3Al3CoRh2 _symmetry_space_group_name_H-M P-6 _cell_length_a 6.75 _cell_length_b 6.75 _cell_length_c 4.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 174 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_vol...	data_U3Al3CoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13 _cell_length_b 6.75 _cell_length_c 6.76 _cell_angle_alpha 119.99 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_vo...	U U 1 3.3 U 2 3.3 1 60 Al 1 3.1 3 60 2 129 Al 2 3.1 1 60 4 85 Al 3 3.1 2 60 5 85 Co 5 2.6 6 30 4 0 Rh 5 2.7 2 62 7 -117 Rh 6 2.6 2 59 3 -101	U U U Al Al Al Co Rh Rh 4.13 6.75 6.76 119 90 90	U U U Al Al Al Co Rh Rh 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 o o + 0 7 + o + 0 2 o o o 0 1 o o o 0 8 o + + 1 3 o o - 1 3 + o - 1 6 o o o 1 6 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 8 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 7 o - o 2 7 + - o 2 4 o ...	4.1 6.7 6.8 119 90 90 U 0.50 0.56 0.98 U 0.50 0.42 0.44 U 0.50 0.02 0.58 Al 0.00 0.24 1.00 Al 0.00 0.76 0.76 Al 0.00 0.00 0.24 Co 0.00 0.33 0.67 Rh 0.00 0.67 0.33 Rh 0.50 0.00 0.00	mb-mp-gap-000170	Pm Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@...
Fe17N2Tb2	Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N	data_Tb2Fe17N2 _symmetry_space_group_name_H-M C2/m _cell_length_a 9.68 _cell_length_b 8.54 _cell_length_c 6.52 _cell_angle_alpha 90.0 _cell_angle_beta 98.59 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb4 Fe34 N4' _cell_volume ...	data_Tb2Fe17N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45 _cell_length_b 6.52 _cell_length_c 6.45 _cell_angle_alpha 83.57 _cell_angle_beta 82.82 _cell_angle_gamma 83.57 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb2 Fe17 N2' _cell_volume...	Tb Tb 1 3.9 Fe 1 3.1 2 55 Fe 1 3.1 2 54 3 -121 Fe 1 3.1 2 54 4 -118 Fe 4 2.5 5 31 2 -107 Fe 3 2.5 5 31 2 106 Fe 3 2.5 4 31 2 -106 Fe 4 2.6 6 61 2 -71 Fe 5 2.6 7 63 2 -71 Fe 7 2.6 5 63 1 -71 Fe 8 2.6 4 63 1 71 Fe 9 2.5 4 61 8 34 Fe 10 2.5 5 61 6 32 Fe 2 3.3 3 81 13 -93 Fe 13 2.4 9 60 2 -83 Fe 10 2.4 14 60 2 83 Fe 1 3.1 ...	Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 6.45 6.52 6.45 83 82 83	Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 0 5 o o o 0 5 o + o 0 20 o o + 0 4 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 + o o 0 2 o o o 0 15 o + + 0 13 o + o 0 10 o o o 0 19 + o o 0 3 o o o 0 14 + o + 0 9 + o o 0 12 o o + 0 16 + + o 0 8 o + o 0 11 o o o 0 17 o o o 1 18 o o o 1 2 o - o 1 2 o o o 1 3 - o ...	6.5 6.5 6.5 83 82 83 Tb 0.66 0.66 0.66 Tb 0.34 0.34 0.34 Fe 0.34 0.86 0.34 Fe 0.85 0.34 0.35 Fe 0.35 0.34 0.85 Fe 0.66 0.14 0.66 Fe 0.15 0.66 0.65 Fe 0.65 0.66 0.15 Fe 0.71 0.00 0.29 Fe 0.00 0.28 0.72 Fe 0.28 0.72 1.00 Fe 1.00 0.72 0.28 Fe 0.72 0.28 0.00 Fe 0.29 0.00 0.71 Fe 0.00 0.50 0.00 Fe 0.50 0.00 0.00 Fe 0.00 0.0...	mb-mp-gap-000175	C2/m Fe (1c) [Fe]1234[Fe]567[Tb]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Fe]1%102[Tb]%13%145[Fe]%15%1671)[Fe]%11%12346 Fe (2e) [Fe]1234[Fe]567[Fe]82[Fe]291[Fe]1%1046[Fe]467[Fe]35[Fe]34[Fe]421[Fe]89[Fe]%10634 N (2f) [Fe][N]1([Fe])[Fe]2[Tb][Fe]1[Tb]2 Fe (2g) [Fe]1234[Fe]567[Fe]89%103[Fe]3%11%122[...

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Dataset Card for MatText

Dataset Summary

The dataset contains crystal structures in various text representations and labels for some subsets.

Supported Tasks and Leaderboards

The task for the pertaining dataset is self-supervised language modeling. For the fine-tuning dataset, supervised property prediction.

Languages

This is not a natural language dataset.

Dataset Structure

Data Instances

The instances represent materials. They are crystal structures of 3D-connected solid materials.

Data Fields

local_env (string): The Local Env text representation of a material
slices (string): The SLICES representation of a material
cif_p1 (string): The CIF representation of a material in P$_1$ symmetry
composition (string): The composition of a material in Hill notation
crystal_text_llm (string): The text representation of a material proposed in Gruver et al.
atom_sequences_plusplus (string): A space-separated enumeration of element symbols and the lattice parameters
labels (float): For the gvrh datasets, the targets are the base 10 logarithm of the DFT Voigt-Reuss-Hill average shear moduli in GPa. For the kvrh datasets, the base 10 logarithm of the DFT Voigt-Reuss-Hill average bulk moduli in GPa. For the perovskite dataset, the labels are the heat of formation of the entire cell, in eV, as calculated by RPBE GGA-DFT. For the pretaining datasets, there are no labels.
mbid (string): a unique identifier of a material
cif_symmetrized (string): The CIF representation of a material in higher symmetry
atom_sequences (string): A space-separated enumeration of element symbols
zmatrix (string): A z-matrix (internal coordinates) representation of the material

Data Splits

For the benchmarking we follow the five-fold cross-validation proposed by MatBench. The folds are uploaded as splits to HuggingFace.

Dataset Creation

Curation Rationale

The dataset was created to enable the training and benchmarking of text-based modeling of materials properties. However, how different representations perform for materials modeling tasks has not been understood.

Source Data

Initial Data Collection and Normalization

The pertaining dataset is a subset of the materials deposited in the NOMAD archive. We queried only 3D-connected structures (i.e., excluding 2D materials, which often require special treatment) and, for consistency, limited our query to materials for which the bandgap has been computed using the PBE functional and the VASP code.

The benchmarking datasets are derived from MatBench. We limited ourselves to the smaller subsets for regression tasks, for which crystal structures are provided. Some instances are dropped because text representations could not be derived.

Who are the source language producers?

n/a

Annotations

Annotation process

The only annotations are text representations that we derived using our MatText framework.

Who are the annotators?

n/a

Personal and Sensitive Information

n/a

Considerations for Using the Data

Social Impact of Dataset

There are many potential consequences of our work, none of which we feel are societal impacts that must be specifically highlighted here.

Discussion of Biases

There might be biases in certain parts of the materials space being oversampled.

Other Known Limitations

To our knowledge, there are no duplicates. While we took care to avoid errors, there might be errors, for example, due to problems with the crystal structures in the raw data.

Additional Information

Dataset Curators

The dataset was curated by Nawaf Alampara, Santiago Miret, and Kevin Maik Jablonka.

Licensing Information

The dataset is provided with an MIT license.

Citation Information

If you found the dataset useful, please cite:

@misc{alampara2024mattextlanguagemodelsneed,
      title={MatText: Do Language Models Need More than Text & Scale for Materials Modeling?}, 
      author={Nawaf Alampara and Santiago Miret and Kevin Maik Jablonka},
      year={2024},
      eprint={2406.17295},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci}
      url={https://arxiv.org/abs/2406.17295}, 
}