| 019f9083-2d78-7e59-9077-1b458f2a8f98 | # generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72521526
_cell_length_b 3.78705947
_cell_length_c 3.78705947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co2 Pt2'
_cell_volume 53.42636459
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
| | 5 | | | 00fc4491-9ad1-438f-a030-a392bb3ce126 |
| 019f9083-2d79-7fa3-b551-62744813b1ce | # generated using pymatgen
data_SrMnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42010000
_cell_length_b 4.42040000
_cell_length_c 11.42220000
_cell_angle_alpha 89.99720000
_cell_angle_beta 89.99540000
_cell_angle_gamma 90.00790000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnSb2
_chemical_formula_sum 'Sr2 Mn2 Sb4'
_cell_volume 223.17390849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00010000 0.50000000 0.23440000 1.0
Sr Sr1 1 0.49980000 0.99980000 0.76570000 1.0
Mn Mn2 1 0.00010000 0.99990000 0.49990000 1.0
Mn Mn3 1 0.50000000 0.50010000 0.49990000 1.0
Sb Sb4 1 0.00040000 0.00020000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.49970000 0.00000000 1.0
Sb Sb6 1 0.99990000 0.50020000 0.63900000 1.0
Sb Sb7 1 0.49970000 0.00010000 0.36100000 1.0
| | | K | 0.00223807 | 02c7f5e1-a2be-4cfa-b3e0-5d66df4509e5 |
| 019f9083-2d79-7866-85b7-7f1d3eb8cdc2 | # generated using pymatgen
data_CoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11240000
_cell_length_b 9.11230000
_cell_length_c 9.11240000
_cell_angle_alpha 17.36620000
_cell_angle_beta 17.36660000
_cell_angle_gamma 17.36640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt3
_chemical_formula_sum 'Co1 Pt3'
_cell_volume 58.82605286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.25630000 0.25620000 0.25620000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.74370000 0.74380000 0.74380000 1.0
| | | K | 0.00163782 | 044a101a-4f4a-4ff7-85b8-8a7bcb5e9b67 |
| 019f9083-2d79-7e06-bf85-4cf69d37b1c6 | # generated using pymatgen
data_Sr5Mn5O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88110000
_cell_length_b 8.75740000
_cell_length_c 8.75730000
_cell_angle_alpha 90.00220000
_cell_angle_beta 90.00070000
_cell_angle_gamma 90.00350000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Mn5O13
_chemical_formula_sum 'Sr5 Mn5 O13'
_cell_volume 297.64613410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.28180000 0.11460000 1.0
Sr Sr1 1 0.50000000 0.88550000 0.28190000 1.0
Sr Sr2 1 0.50000000 0.11460000 0.71830000 1.0
Sr Sr3 1 0.50000000 0.71820000 0.88550000 1.0
Sr Sr4 1 0.50000000 0.49990000 0.50010000 1.0
Mn Mn5 1 0.00000000 0.19660000 0.40070000 1.0
Mn Mn6 1 0.00010000 0.80340000 0.59930000 1.0
Mn Mn7 1 0.00010000 0.59930000 0.19660000 1.0
Mn Mn8 1 0.00000000 0.40070000 0.80340000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.99990000 0.71230000 0.40080000 1.0
O O11 1 0.00000000 0.78590000 0.06890000 1.0
O O12 1 0.50010000 0.83670000 0.58390000 1.0
O O13 1 0.00000000 0.06880000 0.21410000 1.0
O O14 1 0.99990000 0.59920000 0.71220000 1.0
O O15 1 0.99990000 0.28780000 0.59920000 1.0
O O16 1 0.00000000 0.21410000 0.93110000 1.0
O O17 1 0.50000000 0.16340000 0.41610000 1.0
O O18 1 0.50000000 0.41610000 0.83650000 1.0
O O19 1 0.50010000 0.58380000 0.16320000 1.0
O O20 1 0.00000000 0.93110000 0.78600000 1.0
O O21 1 0.50000000 0.00000000 0.00000000 1.0
O O22 1 0.99990000 0.40070000 0.28760000 1.0
| | | K | 0.000738356 |
| 019f9083-2d79-7657-99d8-9fda3bf6f011 | # generated using pymatgen
data_LiFe6As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.19450000
_cell_length_b 14.19420000
_cell_length_c 14.19370000
_cell_angle_alpha 20.94250000
_cell_angle_beta 20.94370000
_cell_angle_gamma 20.94060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6As5
_chemical_formula_sum 'Li2 Fe12 As10'
_cell_volume 319.91816708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.91150000 0.90910000 0.90860000 1.0
Li Li1 1 0.09370000 0.08830000 0.08850000 1.0
Fe Fe2 1 0.04310000 0.59910000 0.49010000 1.0
Fe Fe3 1 0.63290000 0.14970000 0.62970000 1.0
Fe Fe4 1 0.14860000 0.63020000 0.63360000 1.0
Fe Fe5 1 0.62910000 0.63410000 0.14930000 1.0
Fe Fe6 1 0.48950000 0.04290000 0.59970000 1.0
Fe Fe7 1 0.36970000 0.85160000 0.36620000 1.0
Fe Fe8 1 0.40040000 0.95650000 0.51100000 1.0
Fe Fe9 1 0.95590000 0.51040000 0.40160000 1.0
Fe Fe10 1 0.85010000 0.36720000 0.37000000 1.0
Fe Fe11 1 0.51030000 0.40080000 0.95690000 1.0
Fe Fe12 1 0.36590000 0.37060000 0.85090000 1.0
Fe Fe13 1 0.59940000 0.48960000 0.04330000 1.0
As As14 1 0.42180000 0.42060000 0.42060000 1.0
As As15 1 0.33333333 0.33340000 0.33370000 1.0
As As16 1 0.66666667 0.66650000 0.66680000 1.0
As As17 1 0.96810000 0.96790000 0.96890000 1.0
As As18 1 0.03150000 0.03160000 0.03230000 1.0
As As19 1 0.14810000 0.14910000 0.14870000 1.0
As As20 1 0.57880000 0.57900000 0.57910000 1.0
As As21 1 0.24530000 0.24520000 0.24490000 1.0
As As22 1 0.75540000 0.75470000 0.75450000 1.0
As As23 1 0.85080000 0.85190000 0.85110000 1.0
| | | K | |
| 019f9083-2d79-756f-b97b-d56725d157fc | # generated using pymatgen
data_LiFe6As5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.74552588
_cell_length_b 14.74552588
_cell_length_c 14.74552566
_cell_angle_alpha 19.64053501
_cell_angle_beta 19.64053501
_cell_angle_gamma 19.64053257
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6As5
_chemical_formula_sum 'Li2 Fe12 As10'
_cell_volume 316.75666278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.91224500 0.91224500 0.91224500 1.0
Li Li1 1 0.08775500 0.08775500 0.08775500 1.0
Fe Fe2 1 0.04571600 0.54639200 0.54639200 1.0
Fe Fe3 1 0.63552300 0.14632200 0.63552300 1.0
Fe Fe4 1 0.14632200 0.63552300 0.63552300 1.0
Fe Fe5 1 0.63552300 0.63552300 0.14632200 1.0
Fe Fe6 1 0.54639200 0.04571600 0.54639200 1.0
Fe Fe7 1 0.36447700 0.85367800 0.36447700 1.0
Fe Fe8 1 0.45360800 0.95428400 0.45360800 1.0
Fe Fe9 1 0.95428400 0.45360800 0.45360800 1.0
Fe Fe10 1 0.85367800 0.36447700 0.36447700 1.0
Fe Fe11 1 0.45360800 0.45360800 0.95428400 1.0
Fe Fe12 1 0.36447700 0.36447700 0.85367800 1.0
Fe Fe13 1 0.54639200 0.54639200 0.04571600 1.0
As As14 1 0.42538700 0.42538700 0.42538700 1.0
As As15 1 0.33338900 0.33338900 0.33338900 1.0
As As16 1 0.66666667 0.66666667 0.66666667 1.0
As As17 1 0.97054100 0.97054100 0.97054100 1.0
As As18 1 0.02945900 0.02945900 0.02945900 1.0
As As19 1 0.14749500 0.14749500 0.14749500 1.0
As As20 1 0.57461300 0.57461300 0.57461300 1.0
As As21 1 0.24087800 0.24087800 0.24087800 1.0
As As22 1 0.75912200 0.75912200 0.75912200 1.0
As As23 1 0.85250500 0.85250500 0.85250500 1.0
| | 44 | | |
| 019f9083-2d79-7e09-9662-987a6fb93030 | # generated using pymatgen
data_Fe3CuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65560300
_cell_length_b 3.65560300
_cell_length_c 5.98420000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3CuAs2
_chemical_formula_sum 'Fe3 Cu1 As2'
_cell_volume 79.96945752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.00000000 0.31812000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.68188000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.71623200 1.0
As As5 1 0.00000000 0.50000000 0.28376800 1.0
| | 2 | | | 0dcbba22-2606-4555-8c23-353b8284da4c |
| 019f9083-2d7a-75b8-8ab9-0b31b95b4d65 | # generated using pymatgen
data_Zn2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33640000
_cell_length_b 7.61720000
_cell_length_c 5.65860000
_cell_angle_alpha 94.69240000
_cell_angle_beta 90.09050000
_cell_angle_gamma 90.23430000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2FeWO6
_chemical_formula_sum 'Zn4 Fe2 W2 O12'
_cell_volume 229.23989689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.51320000 0.28260000 0.93200000 1.0
Zn Zn1 1 0.01310000 0.78250000 0.43120000 1.0
Zn Zn2 1 0.00900000 0.24050000 0.51160000 1.0
Zn Zn3 1 0.50910000 0.74100000 0.01070000 1.0
Fe Fe4 1 0.51250000 0.99190000 0.50880000 1.0
Fe Fe5 1 0.01230000 0.49170000 0.00850000 1.0
W W6 1 0.51080000 0.49500000 0.50260000 1.0
W W7 1 0.01090000 0.99490000 0.00260000 1.0
O O8 1 0.22010000 0.41070000 0.68850000 1.0
O O9 1 0.72080000 0.91000000 0.18870000 1.0
O O10 1 0.16280000 0.04320000 0.32930000 1.0
O O11 1 0.66280000 0.54340000 0.82920000 1.0
O O12 1 0.64640000 0.24950000 0.53700000 1.0
O O13 1 0.14680000 0.74960000 0.03560000 1.0
O O14 1 0.31560000 0.05870000 0.85530000 1.0
O O15 1 0.81600000 0.55800000 0.35510000 1.0
O O16 1 0.87490000 0.22850000 0.01660000 1.0
O O17 1 0.37550000 0.72870000 0.51550000 1.0
O O18 1 0.34880000 0.41760000 0.21240000 1.0
O O19 1 0.84890000 0.91790000 0.71210000 1.0
| | | K | 0.000848238 | 108c6b67-b9bc-4efa-9226-1e0c5975b4f8 |
| 019f9083-2d7a-7289-85a1-07f3abd66e78 | # generated using pymatgen
data_Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86770000
_cell_length_b 5.86650000
_cell_length_c 5.86820000
_cell_angle_alpha 59.33220000
_cell_angle_beta 59.32680000
_cell_angle_gamma 59.32750000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3NiO8
_chemical_formula_sum 'Mn3 Ni1 O8'
_cell_volume 140.65322417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50020000 0.49980000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.49980000 0.50020000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00010000 0.00010000 0.00000000 1.0
O O4 1 0.26670000 0.26670000 0.26660000 1.0
O O5 1 0.76950000 0.76950000 0.26260000 1.0
O O6 1 0.26280000 0.76940000 0.76960000 1.0
O O7 1 0.73320000 0.73350000 0.73320000 1.0
O O8 1 0.76950000 0.26280000 0.76950000 1.0
O O9 1 0.23040000 0.23060000 0.73710000 1.0
O O10 1 0.73720000 0.23060000 0.23060000 1.0
O O11 1 0.23050000 0.73730000 0.23060000 1.0
| | | K | 0.000260301 | 11cec1cb-5c2a-4c4e-8275-7ab0dada6edd |
| 019f9083-2d7a-7c4e-8c48-5970e392711b | # generated using pymatgen
data_HfMnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59720000
_cell_length_b 6.59350000
_cell_length_c 3.79560000
_cell_angle_alpha 90.00280000
_cell_angle_beta 89.99600000
_cell_angle_gamma 120.00230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnGe
_chemical_formula_sum 'Hf3 Mn3 Ge3'
_cell_volume 142.98045131
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.41430000 0.50020000 1.0
Hf Hf1 1 0.58600000 0.58590000 0.50020000 1.0
Hf Hf2 1 0.41380000 0.99990000 0.50030000 1.0
Mn Mn3 1 0.00010000 0.76390000 0.00000000 1.0
Mn Mn4 1 0.23600000 0.23580000 0.00000000 1.0
Mn Mn5 1 0.76410000 0.99990000 0.00010000 1.0
Ge Ge6 1 0.33340000 0.66666667 0.00000000 1.0
Ge Ge7 1 0.66680000 0.33340000 0.00000000 1.0
Ge Ge8 1 0.99980000 0.00010000 0.49940000 1.0
| | | K | 0.00212682 | 12899411-d2d2-4d90-b1e6-8cd75e410816 |
| 019f9083-2d7a-7f55-aa53-1a09def1dbd4 | # generated using pymatgen
data_Cr8CoCu3Se16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37270100
_cell_length_b 7.37270100
_cell_length_c 10.42238800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr8CoCu3Se16
_chemical_formula_sum 'Cr8 Co1 Cu3 Se16'
_cell_volume 566.52682662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.25049500 0.50000000 0.12356700 1.0
Cr Cr1 1 0.75293000 0.00000000 0.62466300 1.0
Cr Cr2 1 0.74950500 0.50000000 0.12356700 1.0
Cr Cr3 1 0.24707000 0.00000000 0.62466300 1.0
Cr Cr4 1 0.00000000 0.24707000 0.37533700 1.0
Cr Cr5 1 0.50000000 0.74950500 0.87643300 1.0
Cr Cr6 1 0.50000000 0.25049500 0.87643300 1.0
Cr Cr7 1 0.00000000 0.75293000 0.37533700 1.0
Co Co8 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.24989500 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75010500 1.0
Se Se12 1 0.76227300 0.50000000 0.36868300 1.0
Se Se13 1 0.26594900 0.00000000 0.86676200 1.0
Se Se14 1 0.23772700 0.50000000 0.36868300 1.0
Se Se15 1 0.73405100 0.00000000 0.86676200 1.0
Se Se16 1 0.50000000 0.23772700 0.63131700 1.0
Se Se17 1 0.00000000 0.73405100 0.13323800 1.0
Se Se18 1 0.50000000 0.76227300 0.63131700 1.0
Se Se19 1 0.00000000 0.26594900 0.13323800 1.0
Se Se20 1 0.23458800 0.00000000 0.38262300 1.0
Se Se21 1 0.73479500 0.50000000 0.88288600 1.0
Se Se22 1 0.76541200 0.00000000 0.38262300 1.0
Se Se23 1 0.26520500 0.50000000 0.88288600 1.0
Se Se24 1 0.50000000 0.26520500 0.11711400 1.0
Se Se25 1 0.00000000 0.76541200 0.61737700 1.0
Se Se26 1 0.50000000 0.73479500 0.11711400 1.0
Se Se27 1 0.00000000 0.23458800 0.61737700 1.0
| | 2 | |
| 019f9083-2d7a-7954-a0b0-bfba7793a773 | # generated using pymatgen
data_CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71910000
_cell_length_b 3.81790000
_cell_length_c 3.81780000
_cell_angle_alpha 89.99860000
_cell_angle_beta 89.99900000
_cell_angle_gamma 90.00570000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co2 Pt2'
_cell_volume 54.20952179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00010000 0.00010000 1.0
Co Co1 1 0.00000000 0.50010000 0.50010000 1.0
Pt Pt2 1 0.50000000 0.99990000 0.49990000 1.0
Pt Pt3 1 0.50000000 0.49990000 0.99990000 1.0
| | | K | 0.000429853 | 132046c1-ba7e-455c-8e7e-b40a60ce8017 |