ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-7087 | mp-7087 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27624097
_cell_length_b 5.27624097
_cell_length_c 8.61197800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001220
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 207.62647670
_cell_formula_units_Z 4
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
Si Si0 1 0.33333300 0.66666700 0.43757600 1
Si Si1 1 0.66666700 0.33333300 0.93757600 1
Si Si2 1 0.66666700 0.33333300 0.56242400 1
Si Si3 1 0.33333300 0.66666700 0.06242400 1
O O4 1 0.50000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.33333300 0.66666700 0.25000000 1
O O9 1 0.66666700 0.33333300 0.75000000 1
O O10 1 0.50000000 0.00000000 0.00000000 1
O O11 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27624097
_cell_length_b 5.27624097
_cell_length_c 8.61197800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 207.62650199
_cell_formula_units_Z 4
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
Si Si0 1 0.33333333 0.66666667 0.43757600 1.0
Si Si1 1 0.66666667 0.33333333 0.93757600 1.0
Si Si2 1 0.66666667 0.33333333 0.56242400 1.0
Si Si3 1 0.33333333 0.66666667 0.06242400 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.33333333 0.66666667 0.25000000 1.0
O O9 1 0.66666667 0.33333333 0.75000000 1.0
O O10 1 0.50000000 0.00000000 0.00000000 1.0
O O11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.638119998522824,
1.523119665791981,
4.843583114672001
],
[
3.1967465706116873e-16,
3.046239331583962,
0.537594114672002
],
[
3.1967465706116873e-16,
3.046239331583962,
3.768394885328002
],
[
2.638119998522824,
1.523119665791981,
8.074383885328002
],
... | [
[
5.276239997045647,
0,
1.4946371468294088e-15
],
[
-2.6381199985228236,
4.569358997375943,
3.230765807720313e-16
],
[
0,
0,
8.611978
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.255415 | 5.3696 | 0.011764 | 194 | 194 | [
"O",
"Si"
] |
mp-1094802 | mp-1094802 | MgSn3 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 4.72343700
_cell_length_c 4.72343700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg1 Sn3'
_cell_volume 105.38392789
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 4.72343700
_cell_length_c 4.72343700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg1 Sn3'
_cell_volume 105.38392789
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.3617185,
2.3617185,
2.892271001512088e-16
],
[
2.3617185,
0,
2.3617185
],
[
-1.446135500756044e-16,
2.3617185,
2.3617185
]
] | [
[
4.723437,
0,
2.892271001512088e-16
],
[
-2.892271001512088e-16,
4.723437,
2.892271001512088e-16
],
[
0,
0,
4.723437
]
] | [
12,
50,
50,
50
] | [
1,
1,
1
] | -0.035664 | 0 | 0.034512 | 221 | 221 | [
"Mg",
"Sn"
] |
mp-557179 | mp-557179 | NaSbS2 | # generated using pymatgen
data_NaSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01485616
_cell_length_b 7.01485616
_cell_length_c 5.94227761
_cell_angle_alpha 66.50738084
_cell_angle_beta 66.50738084
_cell_angle_gamma 46.94472574
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbS2
_chemical_formula_sum 'Na2 Sb2 S4'
_cell_volume 192.42962671
_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
Na Na0 1 0.62632800 0.62632800 0.13544400 1
Na Na1 1 0.37367200 0.37367200 0.86455600 1
Sb Sb2 1 0.86862600 0.86862600 0.41056000 1
Sb Sb3 1 0.13137400 0.13137400 0.58944000 1
S S4 1 0.11829900 0.11829900 0.19012400 1
S S5 1 0.63734300 0.63734300 0.63244600 1
S S6 1 0.88170100 0.88170100 0.80987600 1
S S7 1 0.36265700 0.36265700 0.36755400 1
| # generated using pymatgen
data_NaSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86878600
_cell_length_b 5.58812800
_cell_length_c 5.94227761
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.75936383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbS2
_chemical_formula_sum 'Na4 Sb4 S8'
_cell_volume 384.85925367
_cell_formula_units_Z 4
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
Na Na0 1 0.12632800 0.50000000 0.86455600 1.0
Na Na1 1 0.37367200 0.00000000 0.13544400 1.0
Na Na2 1 0.62632800 0.00000000 0.86455600 1.0
Na Na3 1 0.87367200 0.50000000 0.13544400 1.0
Sb Sb4 1 0.36862600 0.50000000 0.58944000 1.0
Sb Sb5 1 0.13137400 0.00000000 0.41056000 1.0
Sb Sb6 1 0.86862600 0.00000000 0.58944000 1.0
Sb Sb7 1 0.63137400 0.50000000 0.41056000 1.0
S S8 1 0.11829900 0.00000000 0.80987600 1.0
S S9 1 0.13734300 0.50000000 0.36755400 1.0
S S10 1 0.38170100 0.50000000 0.19012400 1.0
S S11 1 0.36265700 0.00000000 0.63244600 1.0
S S12 1 0.61829900 0.50000000 0.80987600 1.0
S S13 1 0.63734300 0.00000000 0.36755400 1.0
S S14 1 0.88170100 0.00000000 0.19012400 1.0
S S15 1 0.86265700 0.50000000 0.63244600 1.0
| [
[
1.7760195994437813,
0.7248660840228467,
4.08995931337118
],
[
2.3210890778479034,
4.626910916234429,
-1.6696674615862863
],
[
0.2510787516224744,
2.1972255652256267,
0.5782041363223437
],
[
3.8460299256692103,
3.1545514350316495,
1.842087715462547
],
... | [
[
5.125723306062622,
0,
-2.2257886583691855
],
[
-1.0286146287709375,
5.351777000257276,
-2.3687756498459223
],
[
0,
0,
7.01485616
]
] | [
11,
11,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.906676 | 0.9545 | 0.023158 | 12 | 12 | [
"Na",
"S",
"Sb"
] |
mp-1210062 | mp-1210062 | NaNdCoWO6 | # generated using pymatgen
data_NaNdCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60945200
_cell_length_b 5.54329200
_cell_length_c 7.95563682
_cell_angle_alpha 89.81871322
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdCoWO6
_chemical_formula_sum 'Na2 Nd2 Co2 W2 O12'
_cell_volume 247.37793941
_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
Na Na0 1 0.49977500 0.74538900 0.50009500 1
Na Na1 1 0.99977500 0.25461100 0.49990500 1
Nd Nd2 1 0.44049500 0.75859400 0.00106200 1
Nd Nd3 1 0.94049500 0.24140600 0.99893800 1
Co Co4 1 0.97792600 0.74959200 0.74416200 1
Co Co5 1 0.47792600 0.25040800 0.25583800 1
W W6 1 0.98492200 0.74473600 0.26322000 1
W W7 1 0.48492200 0.25526400 0.73678000 1
O O8 1 0.27557700 0.56365800 0.28105600 1
O O9 1 0.77557700 0.43634200 0.71894400 1
O O10 1 0.00874300 0.66224300 0.00704800 1
O O11 1 0.50874300 0.33775700 0.99295200 1
O O12 1 0.96192600 0.82988200 0.48948200 1
O O13 1 0.46192600 0.17011800 0.51051800 1
O O14 1 0.69454700 0.97703000 0.80773400 1
O O15 1 0.19454700 0.02297000 0.19226600 1
O O16 1 0.71803100 0.95788500 0.19212200 1
O O17 1 0.21803100 0.04211500 0.80787800 1
O O18 1 0.78966000 0.46570600 0.27766200 1
O O19 1 0.28966000 0.53429400 0.72233800 1
| # generated using pymatgen
data_NaNdCoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54329200
_cell_length_b 5.60945200
_cell_length_c 7.95563682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18128678
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdCoWO6
_chemical_formula_sum 'Na2 Nd2 Co2 W2 O12'
_cell_volume 247.37793933
_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
Na Na0 1 0.74538900 0.50022500 0.49990500 1.0
Na Na1 1 0.25461100 0.00022500 0.50009500 1.0
Nd Nd2 1 0.75859400 0.55950500 0.99893800 1.0
Nd Nd3 1 0.24140600 0.05950500 0.00106200 1.0
Co Co4 1 0.74959200 0.02207400 0.25583800 1.0
Co Co5 1 0.25040800 0.52207400 0.74416200 1.0
W W6 1 0.74473600 0.01507800 0.73678000 1.0
W W7 1 0.25526400 0.51507800 0.26322000 1.0
O O8 1 0.56365800 0.72442300 0.71894400 1.0
O O9 1 0.43634200 0.22442300 0.28105600 1.0
O O10 1 0.66224300 0.99125700 0.99295200 1.0
O O11 1 0.33775700 0.49125700 0.00704800 1.0
O O12 1 0.82988200 0.03807400 0.51051800 1.0
O O13 1 0.17011800 0.53807400 0.48948200 1.0
O O14 1 0.97703000 0.30545300 0.19226600 1.0
O O15 1 0.02297000 0.80545300 0.80773400 1.0
O O16 1 0.95788500 0.28196900 0.80787800 1.0
O O17 1 0.04211500 0.78196900 0.19212200 1.0
O O18 1 0.46570600 0.21034000 0.72233800 1.0
O O19 1 0.53429400 0.71034000 0.27766200 1.0
| [
[
1.4113760545844343,
2.8059881267000004,
3.9815283055054635
],
[
4.131888197880834,
0.001262126700000795,
3.991647744941623
],
[
1.3381772501306304,
3.1385164412599997,
7.951422009162469
],
[
4.205087002334637,
0.3337904412600008,
0.021754041284617477
]... | [
[
5.543264252465268,
0,
0.017539230447086843
],
[
-3.4347987183853593e-16,
5.609452,
3.4347987183853593e-16
],
[
0,
0,
7.95563682
]
] | [
11,
11,
60,
60,
27,
27,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.494353 | 2.4461 | 0 | 4 | 4 | [
"Co",
"Na",
"Nd",
"O",
"W"
] |
mp-4037 | mp-4037 | TmNiC2 | # generated using pymatgen
data_TmNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73578473
_cell_length_b 3.73578473
_cell_length_c 3.50562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.89347156
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiC2
_chemical_formula_sum 'Tm1 Ni1 C2'
_cell_volume 47.05451038
_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
Tm Tm0 1 0.99698400 0.00301600 0.00000000 1
Ni Ni1 1 0.38593200 0.61406800 0.50000000 1
C C2 1 0.85034700 0.45526200 0.50000000 1
C C3 1 0.54473800 0.14965300 0.50000000 1
| # generated using pymatgen
data_TmNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50204800
_cell_length_b 5.96287800
_cell_length_c 3.50562300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiC2
_chemical_formula_sum 'Tm2 Ni2 C4'
_cell_volume 94.10902069
_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
Tm Tm0 1 0.50000000 0.49698400 0.00000000 1.0
Tm Tm1 1 0.00000000 0.99698400 0.00000000 1.0
Ni Ni2 1 0.50000000 0.88593200 0.50000000 1.0
Ni Ni3 1 0.00000000 0.38593200 0.50000000 1.0
C C4 1 0.65280450 0.19754250 0.50000000 1.0
C C5 1 0.34719550 0.19754250 0.50000000 1.0
C C6 1 0.15280450 0.69754250 0.50000000 1.0
C C7 1 0.84719550 0.69754250 0.50000000 1.0
| [
[
3.505623,
0.01083641287184937,
3.721432104725065
],
[
1.7528114999999997,
2.206331027649469,
0.8135407322119368
],
[
1.7528115,
1.635745025485374,
2.7109606085487568
],
[
1.7528114999999995,
0.5376995011640828,
1.8819224064289228
]
] | [
[
3.505623,
0,
2.146574992983671e-16
],
[
-2.200062721775449e-16,
3.5929750901357327,
-1.02304327893071
],
[
0,
0,
3.73578473
]
] | [
69,
28,
6,
6
] | [
1,
1,
1
] | -0.348587 | 0 | 0 | 38 | 38 | [
"Tm",
"Ni",
"C"
] |
mp-1207177 | mp-1207177 | TbBiPd | # generated using pymatgen
data_TbBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77157494
_cell_length_b 4.77157494
_cell_length_c 4.77157494
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiPd
_chemical_formula_sum 'Tb1 Bi1 Pd1'
_cell_volume 76.81928319
_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
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TbBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74802599
_cell_length_b 6.74802599
_cell_length_c 6.74802599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBiPd
_chemical_formula_sum 'Tb4 Bi4 Pd4'
_cell_volume 307.27713196
_cell_formula_units_Z 4
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
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.7548700760674727,
1.9479873120752091,
4.77157494
],
[
0,
0,
0
],
[
4.132305114101209,
2.9219809681128144,
7.15736241
]
] | [
[
4.132305114101208,
0,
2.3857874700000004
],
[
1.3774350380337361,
3.895974624150419,
2.3857874700000004
],
[
0,
0,
4.77157494
]
] | [
65,
83,
46
] | [
1,
1,
1
] | -0.946478 | 0 | 0 | 216 | 216 | [
"Bi",
"Pd",
"Tb"
] |
mp-20969 | mp-20969 | NpSb | # generated using pymatgen
data_NpSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40559486
_cell_length_b 4.40559486
_cell_length_c 4.40559486
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSb
_chemical_formula_sum 'Np1 Sb1'
_cell_volume 60.46425028
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_NpSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23045200
_cell_length_b 6.23045200
_cell_length_c 6.23045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSb
_chemical_formula_sum 'Np4 Sb4'
_cell_volume 241.85700127
_cell_formula_units_Z 4
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
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.00000000 0.50000000 0.50000000 1.0
Np Np2 1 0.50000000 0.00000000 0.50000000 1.0
Np Np3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.5435713783614315,
1.7985765700713812,
4.40559486
]
] | [
[
3.815357067542147,
0,
2.2027974300000004
],
[
1.2717856891807149,
3.597153140142764,
2.2027974300000004
],
[
0,
0,
4.40559486
]
] | [
93,
51
] | [
1,
1,
1
] | -0.316114 | 0 | 0 | 225 | 225 | [
"Np",
"Sb"
] |
mp-1224703 | mp-1224703 | Fe2AsS3 | # generated using pymatgen
data_Fe2AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32008700
_cell_length_b 4.67442455
_cell_length_c 5.56693755
_cell_angle_alpha 92.42101395
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2AsS3
_chemical_formula_sum 'Fe2 As1 S3'
_cell_volume 86.31894938
_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 0.49188300 0.50724800 1
Fe Fe1 1 0.00000000 0.01063300 0.99239700 1
As As2 1 0.50000000 0.69583500 0.13496700 1
S S3 1 0.50000000 0.30422500 0.86669300 1
S S4 1 0.00000000 0.20891500 0.36826300 1
S S5 1 0.00000000 0.78850800 0.63043100 1
| # generated using pymatgen
data_Fe2AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67442455
_cell_length_b 3.32008700
_cell_length_c 5.56693755
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.42101395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2AsS3
_chemical_formula_sum 'Fe2 As1 S3'
_cell_volume 86.31894930
_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 0.50811700 0.50000000 0.49275200 1.0
Fe Fe1 1 0.98936700 0.00000000 0.00760300 1.0
As As2 1 0.30416500 0.50000000 0.86503300 1.0
S S3 1 0.69577500 0.50000000 0.13330700 1.0
S S4 1 0.79108500 0.00000000 0.63173700 1.0
S S5 1 0.21149200 0.00000000 0.36956900 1.0
| [
[
1.6600434999999998,
2.297217652844209,
2.726691965159653
],
[
-3.040723998431167e-18,
0.049658791425384645,
5.522512558518318
],
[
1.6600434999999998,
3.2497249253721923,
0.6139550409848443
],
[
1.6600435,
1.4208074693301649,
4.7647543069103575
],
[
... | [
[
3.320087,
0,
2.0329669587203692e-16
],
[
-2.8597046914616447e-16,
4.670252179571583,
-0.19745747098953886
],
[
0,
0,
5.56693755
]
] | [
26,
26,
33,
16,
16,
16
] | [
1,
1,
1
] | -0.675578 | 0 | 0.057304 | 6 | 6 | [
"As",
"Fe",
"S"
] |
mp-715550 | mp-715550 | MoO2 | # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82813000
_cell_length_b 5.72568196
_cell_length_c 6.34220774
_cell_angle_alpha 123.29216909
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO2
_chemical_formula_sum 'Mo4 O8'
_cell_volume 146.55202234
_cell_formula_units_Z 4
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
Mo Mo0 1 0.99985100 0.99956600 0.24929900 1
Mo Mo1 1 0.50014900 0.49956600 0.74929900 1
Mo Mo2 1 0.00015200 0.00043600 0.75070500 1
Mo Mo3 1 0.49984800 0.50043600 0.25070500 1
O O4 1 0.30511800 0.28869000 0.39235300 1
O O5 1 0.19488200 0.78869000 0.89235300 1
O O6 1 0.80506600 0.21136000 0.10768800 1
O O7 1 0.69493400 0.71136000 0.60768800 1
O O8 1 0.80413300 0.20935500 0.60565400 1
O O9 1 0.69586700 0.70935500 0.10565400 1
O O10 1 0.30408400 0.29059300 0.89430000 1
O O11 1 0.19591600 0.79059300 0.39430000 1
| # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17110387
_cell_length_b 4.78607997
_cell_length_c 4.82813000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoO2
_chemical_formula_sum 'Mo2 O4'
_cell_volume 73.27728569
_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
Mo Mo0 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo1 1 0.50000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.21035950 0.19540050 1.0
O O3 1 0.50000000 0.71035950 0.30459950 1.0
O O4 1 0.50000000 0.28964050 0.69540050 1.0
O O5 1 0.00000000 0.78964050 0.80459950 1.0
| [
[
0.0007193913699991647,
1.3167483694509177,
0.8777183618066118
],
[
2.4133456086300007,
1.3167483694509179,
3.756150600417146
],
[
4.82739612424,
3.955886816718536,
2.64693187176877
],
[
2.414798875759999,
3.955886816718537,
-0.23150036684176364
],
[
... | [
[
4.82813,
0,
-7.764225208583258e-16
],
[
-3.2285514448041752e-16,
5.272624640920172,
-2.2322328066379806
],
[
0,
0,
5.756864477221068
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020084 | 0 | 0.001417 | 58 | 58 | [
"Mo",
"O"
] |
mp-989628 | mp-989628 | YReN3 | # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43632244
_cell_length_b 7.43632244
_cell_length_c 6.33476527
_cell_angle_alpha 72.54185260
_cell_angle_beta 72.54185260
_cell_angle_gamma 81.91295632
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y4 Re4 N12'
_cell_volume 318.28150220
_cell_formula_units_Z 4
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
Y Y0 1 0.90561400 0.09438600 0.75000000 1
Y Y1 1 0.09438600 0.90561400 0.25000000 1
Y Y2 1 0.71131600 0.28868400 0.25000000 1
Y Y3 1 0.28868400 0.71131600 0.75000000 1
Re Re4 1 0.62330700 0.79435200 0.28462100 1
Re Re5 1 0.20564800 0.37669300 0.21537900 1
Re Re6 1 0.37669300 0.20564800 0.71537900 1
Re Re7 1 0.79435200 0.62330700 0.78462100 1
N N8 1 0.66934200 0.63647600 0.08732700 1
N N9 1 0.37432100 0.86747200 0.34098200 1
N N10 1 0.36352400 0.33065800 0.41267300 1
N N11 1 0.13252800 0.62567900 0.15901800 1
N N12 1 0.00712100 0.21943400 0.33663200 1
N N13 1 0.78056600 0.99287900 0.16336800 1
N N14 1 0.21943400 0.00712100 0.83663200 1
N N15 1 0.62567900 0.13252800 0.65901800 1
N N16 1 0.33065800 0.36352400 0.91267300 1
N N17 1 0.86747200 0.37432100 0.84098200 1
N N18 1 0.63647600 0.66934200 0.58732700 1
N N19 1 0.99287900 0.78056600 0.66336800 1
| # generated using pymatgen
data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23193600
_cell_length_b 9.74880400
_cell_length_c 6.33476527
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.40660646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y8 Re8 N24'
_cell_volume 636.56300469
_cell_formula_units_Z 8
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
Y Y0 1 0.00000000 0.09438600 0.25000000 1.0
Y Y1 1 0.00000000 0.90561400 0.75000000 1.0
Y Y2 1 0.00000000 0.28868400 0.75000000 1.0
Y Y3 1 0.00000000 0.71131600 0.25000000 1.0
Y Y4 1 0.50000000 0.59438600 0.25000000 1.0
Y Y5 1 0.50000000 0.40561400 0.75000000 1.0
Y Y6 1 0.50000000 0.78868400 0.75000000 1.0
Y Y7 1 0.50000000 0.21131600 0.25000000 1.0
Re Re8 1 0.20882950 0.58552250 0.71537900 1.0
Re Re9 1 0.79117050 0.58552250 0.78462100 1.0
Re Re10 1 0.79117050 0.41447750 0.28462100 1.0
Re Re11 1 0.20882950 0.41447750 0.21537900 1.0
Re Re12 1 0.70882950 0.08552250 0.71537900 1.0
Re Re13 1 0.29117050 0.08552250 0.78462100 1.0
Re Re14 1 0.29117050 0.91447750 0.28462100 1.0
Re Re15 1 0.70882950 0.91447750 0.21537900 1.0
N N16 1 0.15290900 0.48356700 0.91267300 1.0
N N17 1 0.12089650 0.74657550 0.65901800 1.0
N N18 1 0.84709100 0.48356700 0.58732700 1.0
N N19 1 0.87910350 0.74657550 0.84098200 1.0
N N20 1 0.61327750 0.60615650 0.66336800 1.0
N N21 1 0.38672250 0.60615650 0.83663200 1.0
N N22 1 0.61327750 0.39384350 0.16336800 1.0
N N23 1 0.87910350 0.25342450 0.34098200 1.0
N N24 1 0.84709100 0.51643300 0.08732700 1.0
N N25 1 0.12089650 0.25342450 0.15901800 1.0
N N26 1 0.15290900 0.51643300 0.41267300 1.0
N N27 1 0.38672250 0.39384350 0.33663200 1.0
N N28 1 0.65290900 0.98356700 0.91267300 1.0
N N29 1 0.62089650 0.24657550 0.65901800 1.0
N N30 1 0.34709100 0.98356700 0.58732700 1.0
N N31 1 0.37910350 0.24657550 0.84098200 1.0
N N32 1 0.11327750 0.10615650 0.66336800 1.0
N N33 1 0.88672250 0.10615650 0.83663200 1.0
N N34 1 0.11327750 0.89384350 0.16336800 1.0
N N35 1 0.37910350 0.75342450 0.34098200 1.0
N N36 1 0.34709100 0.01643300 0.08732700 1.0
N N37 1 0.62089650 0.75342450 0.15901800 1.0
N N38 1 0.65290900 0.01643300 0.41267300 1.0
N N39 1 0.88672250 0.89384350 0.33663200 1.0
| [
[
3.3307456775096003,
6.414257470847313,
2.124389352970572
],
[
4.7219089151673295,
0.6685145168287979,
8.258542235941096
],
[
5.961748029891775,
5.038089039185821,
4.316235979190503
],
[
2.0909065627851535,
2.0446829484902906,
6.066695609721166
],
[
... | [
[
6.042962869589308,
0,
1.9004869856863342
],
[
2.009691723087622,
7.082771987676111,
1.0461221632253346
],
[
0,
0,
7.43632244
]
] | [
39,
39,
39,
39,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.879194 | 0 | 0.008829 | 15 | 15 | [
"N",
"Re",
"Y"
] |
mp-505222 | mp-505222 | CdInBr3 | # generated using pymatgen
data_CdInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19910400
_cell_length_b 9.60093200
_cell_length_c 15.68105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdInBr3
_chemical_formula_sum 'Cd4 In4 Br12'
_cell_volume 632.18666458
_cell_formula_units_Z 4
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
Cd Cd0 1 0.75000000 0.33292400 0.05634300 1
Cd Cd1 1 0.25000000 0.66707600 0.94365700 1
Cd Cd2 1 0.75000000 0.83292400 0.44365700 1
Cd Cd3 1 0.25000000 0.16707600 0.55634300 1
In In4 1 0.75000000 0.05847800 0.82228700 1
In In5 1 0.25000000 0.94152200 0.17771300 1
In In6 1 0.75000000 0.55847800 0.67771300 1
In In7 1 0.25000000 0.44152200 0.32228700 1
Br Br8 1 0.75000000 0.83409000 0.00573400 1
Br Br9 1 0.25000000 0.16591000 0.99426600 1
Br Br10 1 0.75000000 0.33409000 0.49426600 1
Br Br11 1 0.25000000 0.66591000 0.50573400 1
Br Br12 1 0.75000000 0.21207500 0.21327700 1
Br Br13 1 0.25000000 0.78792500 0.78672300 1
Br Br14 1 0.75000000 0.71207500 0.28672300 1
Br Br15 1 0.25000000 0.28792500 0.71327700 1
Br Br16 1 0.75000000 0.47754000 0.89637400 1
Br Br17 1 0.25000000 0.52246000 0.10362600 1
Br Br18 1 0.75000000 0.97754000 0.60362600 1
Br Br19 1 0.25000000 0.02246000 0.39637400 1
| # generated using pymatgen
data_CdInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19910400
_cell_length_b 9.60093200
_cell_length_c 15.68105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdInBr3
_chemical_formula_sum 'Cd4 In4 Br12'
_cell_volume 632.18666458
_cell_formula_units_Z 4
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
Cd Cd0 1 0.75000000 0.83292400 0.55634300 1.0
Cd Cd1 1 0.25000000 0.16707600 0.44365700 1.0
Cd Cd2 1 0.75000000 0.33292400 0.94365700 1.0
Cd Cd3 1 0.25000000 0.66707600 0.05634300 1.0
In In4 1 0.75000000 0.55847800 0.32228700 1.0
In In5 1 0.25000000 0.44152200 0.67771300 1.0
In In6 1 0.75000000 0.05847800 0.17771300 1.0
In In7 1 0.25000000 0.94152200 0.82228700 1.0
Br Br8 1 0.75000000 0.33409000 0.50573400 1.0
Br Br9 1 0.25000000 0.66591000 0.49426600 1.0
Br Br10 1 0.75000000 0.83409000 0.99426600 1.0
Br Br11 1 0.25000000 0.16591000 0.00573400 1.0
Br Br12 1 0.75000000 0.71207500 0.71327700 1.0
Br Br13 1 0.25000000 0.28792500 0.28672300 1.0
Br Br14 1 0.75000000 0.21207500 0.78672300 1.0
Br Br15 1 0.25000000 0.78792500 0.21327700 1.0
Br Br16 1 0.75000000 0.97754000 0.39637400 1.0
Br Br17 1 0.25000000 0.02246000 0.60362600 1.0
Br Br18 1 0.75000000 0.47754000 0.10362600 1.0
Br Br19 1 0.25000000 0.52246000 0.89637400 1.0
| [
[
3.149328,
3.196380685168,
0.8835177382080004
],
[
1.0497759999999996,
6.404551314832,
14.797538261791999
],
[
3.1493279999999997,
7.996846685168,
6.957010261792001
],
[
1.049776,
1.604085314832,
8.724045738208
],
[
3.149328,
0.561443301496000... | [
[
4.199104,
0,
2.571209636443424e-16
],
[
-5.878875321315698e-16,
9.600932,
5.878875321315698e-16
],
[
0,
0,
15.681056
]
] | [
48,
48,
48,
48,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.110456 | 2.2578 | 0.008094 | 62 | 62 | [
"Br",
"Cd",
"In"
] |
mp-555900 | mp-555900 | Nb2Tl5S4Cl9 | # generated using pymatgen
data_Nb2Tl5S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02336056
_cell_length_b 10.02336056
_cell_length_c 10.02336056
_cell_angle_alpha 137.82265449
_cell_angle_beta 121.48694726
_cell_angle_gamma 74.72961577
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Tl5S4Cl9
_chemical_formula_sum 'Nb2 Tl5 S4 Cl9'
_cell_volume 562.97334888
_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
Nb Nb0 1 0.90828100 0.90828100 0.00000000 1
Nb Nb1 1 0.09171900 0.09171900 0.00000000 1
Tl Tl2 1 0.88594500 0.66689900 0.21904500 1
Tl Tl3 1 0.11405500 0.33310100 0.78095500 1
Tl Tl4 1 0.55214600 0.33310100 0.21904500 1
Tl Tl5 1 0.44785400 0.66689900 0.78095500 1
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.89721800 0.75230400 0.64952200 1
S S8 1 0.89721800 0.24769600 0.14491400 1
S S9 1 0.10278200 0.75230400 0.85508600 1
S S10 1 0.10278200 0.24769600 0.35047800 1
Cl Cl11 1 0.20925400 0.96952700 0.76027300 1
Cl Cl12 1 0.39415000 0.13534600 0.25880400 1
Cl Cl13 1 0.79074600 0.03047300 0.23972700 1
Cl Cl14 1 0.87654100 0.13534600 0.74119600 1
Cl Cl15 1 0.20925400 0.44898100 0.23972700 1
Cl Cl16 1 0.79074600 0.55101900 0.76027300 1
Cl Cl17 1 0.12345900 0.86465400 0.25880400 1
Cl Cl18 1 0.50000000 0.50000000 0.00000000 1
Cl Cl19 1 0.60585000 0.86465400 0.74119600 1
| # generated using pymatgen
data_Nb2Tl5S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21305800
_cell_length_b 9.79724600
_cell_length_c 15.93288400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Tl5S4Cl9
_chemical_formula_sum 'Nb4 Tl10 S8 Cl18'
_cell_volume 1125.94669876
_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
Nb Nb0 1 0.00000000 0.00000000 0.09171900 1.0
Nb Nb1 1 0.50000000 0.50000000 0.40828100 1.0
Nb Nb2 1 0.50000000 0.50000000 0.59171900 1.0
Nb Nb3 1 0.00000000 0.00000000 0.90828100 1.0
Tl Tl4 1 0.00000000 0.21904550 0.33310050 1.0
Tl Tl5 1 0.50000000 0.28095450 0.16689950 1.0
Tl Tl6 1 0.50000000 0.71904550 0.16689950 1.0
Tl Tl7 1 0.00000000 0.78095450 0.33310050 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.50000000 0.71904550 0.83310050 1.0
Tl Tl10 1 0.00000000 0.78095450 0.66689950 1.0
Tl Tl11 1 0.00000000 0.21904550 0.66689950 1.0
Tl Tl12 1 0.50000000 0.28095450 0.83310050 1.0
Tl Tl13 1 0.50000000 0.00000000 0.50000000 1.0
S S14 1 0.24769600 0.89721800 0.00000000 1.0
S S15 1 0.75230400 0.89721800 0.00000000 1.0
S S16 1 0.24769600 0.10278200 0.00000000 1.0
S S17 1 0.75230400 0.10278200 0.00000000 1.0
S S18 1 0.74769600 0.39721800 0.50000000 1.0
S S19 1 0.25230400 0.39721800 0.50000000 1.0
S S20 1 0.74769600 0.60278200 0.50000000 1.0
S S21 1 0.25230400 0.60278200 0.50000000 1.0
Cl Cl22 1 0.73972700 0.50000000 0.29074600 1.0
Cl Cl23 1 0.50000000 0.75880400 0.36465400 1.0
Cl Cl24 1 0.76027300 0.00000000 0.20925400 1.0
Cl Cl25 1 0.50000000 0.24119600 0.36465400 1.0
Cl Cl26 1 0.26027300 0.50000000 0.29074600 1.0
Cl Cl27 1 0.23972700 0.00000000 0.20925400 1.0
Cl Cl28 1 0.00000000 0.25880400 0.13534600 1.0
Cl Cl29 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl30 1 0.00000000 0.74119600 0.13534600 1.0
Cl Cl31 1 0.23972700 0.00000000 0.79074600 1.0
Cl Cl32 1 0.00000000 0.25880400 0.86465400 1.0
Cl Cl33 1 0.26027300 0.50000000 0.70925400 1.0
Cl Cl34 1 0.00000000 0.74119600 0.86465400 1.0
Cl Cl35 1 0.76027300 0.00000000 0.79074600 1.0
Cl Cl36 1 0.73972700 0.50000000 0.70925400 1.0
Cl Cl37 1 0.50000000 0.75880400 0.63534600 1.0
Cl Cl38 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl39 1 0.50000000 0.24119600 0.63534600 1.0
| [
[
0.44790683702110407,
0.7654577680105227,
1.1614613196844588
],
[
4.435561550347963,
7.580225983562464,
1.478435675287347
],
[
2.031148334903354,
0.951866960285658,
5.26695401801807
],
[
2.852320052465712,
7.393816791287329,
-2.6270570230462646
],
[
... | [
[
6.729961185975366,
0,
-2.595347410373206
],
[
-1.8464927986063004,
8.345683751572986,
-4.788116154654989
],
[
0,
0,
10.02336056
]
] | [
41,
41,
81,
81,
81,
81,
81,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.392256 | 1.7232 | 0 | 71 | 71 | [
"Cl",
"Nb",
"S",
"Tl"
] |
mp-625521 | mp-625521 | H3BrO | # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27629845
_cell_length_b 4.27629845
_cell_length_c 4.42975464
_cell_angle_alpha 71.60769411
_cell_angle_beta 71.60769411
_cell_angle_gamma 70.76810896
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3BrO
_chemical_formula_sum 'H3 Br1 O1'
_cell_volume 70.52512333
_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
H H0 1 0.68552800 0.68552800 0.35244100 1
H H1 1 0.35732500 0.69205800 0.68003600 1
H H2 1 0.69205800 0.35732500 0.68003600 1
Br Br3 1 0.98391300 0.98391300 0.98866000 1
O O4 1 0.53975800 0.53975800 0.53628600 1
| # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97283800
_cell_length_b 4.95241800
_cell_length_c 4.42975464
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.76832303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3BrO
_chemical_formula_sum 'H6 Br2 O2'
_cell_volume 141.05024652
_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
H H0 1 0.68552800 0.00000000 0.64755900 1.0
H H1 1 0.52469150 0.16736650 0.31996400 1.0
H H2 1 0.52469150 0.83263350 0.31996400 1.0
H H3 1 0.18552800 0.50000000 0.64755900 1.0
H H4 1 0.02469150 0.66736650 0.31996400 1.0
H H5 1 0.02469150 0.33263350 0.31996400 1.0
Br Br6 1 0.98391300 0.00000000 0.01134000 1.0
Br Br7 1 0.48391300 0.50000000 0.01134000 1.0
O O8 1 0.53975800 0.00000000 0.46371400 1.0
O O9 1 0.03975800 0.50000000 0.46371400 1.0
| [
[
1.601802196751094,
1.2338128624522748,
3.717139346773984
],
[
1.915245884169366,
2.5214985161684207,
2.699995860647121
],
[
2.926839894115934,
1.2081927818351987,
2.699995860647121
],
[
0.08194113288030334,
0.06311642218788815,
0.09364465620667888
],
... | [
[
4.057858243863079,
0,
1.349264579756265
],
[
1.03576597944168,
3.9234426672399287,
1.349264579756265
],
[
0,
0,
4.42975464
]
] | [
1,
1,
1,
35,
8
] | [
1,
1,
1
] | -1.030978 | 4.417 | 0.000333 | 8 | 8 | [
"Br",
"H",
"O"
] |
mp-28122 | mp-28122 | LiGdCl4 | # generated using pymatgen
data_LiGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08114038
_cell_length_b 8.08114038
_cell_length_c 8.08114038
_cell_angle_alpha 132.41495817
_cell_angle_beta 132.41495817
_cell_angle_gamma 69.57442989
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdCl4
_chemical_formula_sum 'Li2 Gd2 Cl8'
_cell_volume 282.15959684
_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 0.75000000 0.25000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Gd Gd2 1 0.50000000 0.50000000 0.00000000 1
Gd Gd3 1 0.25000000 0.75000000 0.50000000 1
Cl Cl4 1 0.54696600 0.50183500 0.38815400 1
Cl Cl5 1 0.90881300 0.79696600 0.54513100 1
Cl Cl6 1 0.63631900 0.09118700 0.88815400 1
Cl Cl7 1 0.49816500 0.88631900 0.04513100 1
Cl Cl8 1 0.84118700 0.45303400 0.95486900 1
Cl Cl9 1 0.20303400 0.74816500 0.11184600 1
Cl Cl10 1 0.11368100 0.15881300 0.61184600 1
Cl Cl11 1 0.25183500 0.36368100 0.45486900 1
| # generated using pymatgen
data_LiGdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52028200
_cell_length_b 6.52028200
_cell_length_c 13.27370200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGdCl4
_chemical_formula_sum 'Li4 Gd4 Cl16'
_cell_volume 564.31919325
_cell_formula_units_Z 4
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 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.25000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.00000000 0.75000000 1.0
Gd Gd4 1 0.50000000 0.00000000 0.25000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl8 1 0.21664250 0.32848850 0.58032350 1.0
Cl Cl9 1 0.82848850 0.78335750 0.33032350 1.0
Cl Cl10 1 0.21664250 0.82848850 0.66967650 1.0
Cl Cl11 1 0.32848850 0.78335750 0.41967650 1.0
Cl Cl12 1 0.67151150 0.21664250 0.41967650 1.0
Cl Cl13 1 0.78335750 0.17151150 0.66967650 1.0
Cl Cl14 1 0.78335750 0.67151150 0.58032350 1.0
Cl Cl15 1 0.17151150 0.21664250 0.33032350 1.0
Cl Cl16 1 0.71664250 0.82848850 0.08032350 1.0
Cl Cl17 1 0.32848850 0.28335750 0.83032350 1.0
Cl Cl18 1 0.71664250 0.32848850 0.16967650 1.0
Cl Cl19 1 0.82848850 0.28335750 0.91967650 1.0
Cl Cl20 1 0.17151150 0.71664250 0.91967650 1.0
Cl Cl21 1 0.28335750 0.67151150 0.16967650 1.0
Cl Cl22 1 0.28335750 0.17151150 0.08032350 1.0
Cl Cl23 1 0.67151150 0.71664250 0.83032350 1.0
| [
[
4.184664672704879,
1.463082631444265,
1.4101198239456787
],
[
0,
0,
0
],
[
2.403190878101321,
2.9261652628885297,
-2.63045036601633
],
[
0.621717083497763,
4.3892478943327955,
1.4101198240216615
],
[
3.0790916101056927,
0.9294203154597064,
... | [
[
5.966138467308436,
0,
-2.630450366092312
],
[
-1.159756711105795,
5.8523305257770595,
-2.6304503659403475
],
[
0,
0,
8.08114038
]
] | [
3,
3,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.510511 | 0.9431 | 0.002435 | 88 | 88 | [
"Cl",
"Gd",
"Li"
] |
mp-560151 | mp-560151 | AlPO4 | # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16057161
_cell_length_b 5.16057161
_cell_length_c 11.36091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al3 P3 O12'
_cell_volume 262.02300859
_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
Al Al0 1 0.00000000 0.50000000 0.83333300 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.16666700 1
P P3 1 0.50000000 0.50000000 0.66666700 1
P P4 1 0.00000000 0.50000000 0.33333300 1
P P5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.19353000 0.77370200 0.41074900 1
O O7 1 0.22629800 0.80647000 0.92258500 1
O O8 1 0.80647000 0.22629800 0.41074900 1
O O9 1 0.22629800 0.41982800 0.74408200 1
O O10 1 0.19353000 0.41982800 0.25591800 1
O O11 1 0.58017200 0.80647000 0.07741500 1
O O12 1 0.77370200 0.19353000 0.92258500 1
O O13 1 0.41982800 0.19353000 0.07741500 1
O O14 1 0.58017200 0.77370200 0.58925100 1
O O15 1 0.80647000 0.58017200 0.25591800 1
O O16 1 0.77370200 0.58017200 0.74408200 1
O O17 1 0.41982800 0.22629800 0.58925100 1
| # generated using pymatgen
data_AlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16057161
_cell_length_b 5.16057161
_cell_length_c 11.36091100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPO4
_chemical_formula_sum 'Al3 P3 O12'
_cell_volume 262.02299537
_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
Al Al0 1 0.00000000 0.50000000 0.83333333 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.16666667 1.0
P P3 1 0.50000000 0.50000000 0.66666667 1.0
P P4 1 0.00000000 0.50000000 0.33333333 1.0
P P5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.19353000 0.77370200 0.41074900 1.0
O O7 1 0.22629800 0.80647000 0.92258433 1.0
O O8 1 0.80647000 0.22629800 0.41074900 1.0
O O9 1 0.22629800 0.41982800 0.74408233 1.0
O O10 1 0.19353000 0.41982800 0.25591767 1.0
O O11 1 0.58017200 0.80647000 0.07741567 1.0
O O12 1 0.77370200 0.19353000 0.92258433 1.0
O O13 1 0.41982800 0.19353000 0.07741567 1.0
O O14 1 0.58017200 0.77370200 0.58925100 1.0
O O15 1 0.80647000 0.58017200 0.25591767 1.0
O O16 1 0.77370200 0.58017200 0.74408233 1.0
O O17 1 0.41982800 0.22629800 0.58925100 1.0
| [
[
3.870429000007543,
2.234592999861274,
1.8934889536370016
],
[
1.290143000002514,
2.2345929998612744,
5.680455500000001
],
[
2.580286000005029,
5.2250095496526433e-17,
9.467422046363
],
[
2.580286000005029,
5.2250095496526433e-17,
3.7869703333333344
],
... | [
[
5.160572000010058,
0,
1.4618710700085006e-15
],
[
-2.58028600000503,
4.469185999722549,
3.1599387519786015e-16
],
[
0,
0,
11.360911
]
] | [
13,
13,
13,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.108105 | 5.4983 | 0.012696 | 181 | 181 | [
"Al",
"O",
"P"
] |
mp-570097 | mp-570097 | Sr(Li2P)2 | # generated using pymatgen
data_Sr(Li2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23649433
_cell_length_b 8.23649433
_cell_length_c 8.23649420
_cell_angle_alpha 30.22678331
_cell_angle_beta 30.22678331
_cell_angle_gamma 30.22679073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(Li2P)2
_chemical_formula_sum 'Sr1 Li4 P2'
_cell_volume 125.47820315
_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 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.42941200 0.42941200 0.42941200 1
Li Li2 1 0.13772600 0.13772600 0.13772600 1
Li Li3 1 0.57058800 0.57058800 0.57058800 1
Li Li4 1 0.86227400 0.86227400 0.86227400 1
P P5 1 0.75386200 0.75386200 0.75386200 1
P P6 1 0.24613800 0.24613800 0.24613800 1
| # generated using pymatgen
data_Sr(Li2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29500547
_cell_length_b 4.29500547
_cell_length_c 23.56305014
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(Li2P)2
_chemical_formula_sum 'Sr3 Li12 P6'
_cell_volume 376.43463998
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr2 1 0.33333333 0.66666667 0.66666667 1.0
Li Li3 1 0.33333333 0.66666667 0.09607867 1.0
Li Li4 1 0.00000000 0.00000000 0.13772600 1.0
Li Li5 1 0.33333333 0.66666667 0.23725467 1.0
Li Li6 1 0.66666667 0.33333333 0.19560733 1.0
Li Li7 1 0.00000000 0.00000000 0.42941200 1.0
Li Li8 1 0.66666667 0.33333333 0.47105933 1.0
Li Li9 1 0.00000000 0.00000000 0.57058800 1.0
Li Li10 1 0.33333333 0.66666667 0.52894067 1.0
Li Li11 1 0.66666667 0.33333333 0.76274533 1.0
Li Li12 1 0.33333333 0.66666667 0.80439267 1.0
Li Li13 1 0.66666667 0.33333333 0.90392133 1.0
Li Li14 1 0.00000000 0.00000000 0.86227400 1.0
P P15 1 0.66666667 0.33333333 0.08719533 1.0
P P16 1 0.00000000 0.00000000 0.24613800 1.0
P P17 1 0.33333333 0.66666667 0.42052867 1.0
P P18 1 0.66666667 0.33333333 0.57947133 1.0
P P19 1 0.00000000 0.00000000 0.75386200 1.0
P P20 1 0.33333333 0.66666667 0.91280467 1.0
| [
[
0,
0,
0
],
[
2.605866565374388,
1.577697851106447,
6.8241831233618315
],
[
0.8357837661331144,
0.5060175641143856,
5.141817396533239
],
[
3.462586494564291,
2.096391021832472,
3.651985481622268
],
[
5.232669293805564,
3.1680713088245334,
... | [
[
4.146448121940423,
0,
1.1198372024920495
],
[
1.9220049379982564,
3.674088872938919,
1.1198372024920495
],
[
0,
0,
8.2364942
]
] | [
38,
3,
3,
3,
3,
15,
15
] | [
1,
1,
1
] | -0.83004 | 1.1691 | 0 | 166 | 166 | [
"Sr",
"Li",
"P"
] |
mp-1184642 | mp-1184642 | Ho2ZnCu | # generated using pymatgen
data_Ho2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94466620
_cell_length_b 4.94466620
_cell_length_c 4.94466620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2ZnCu
_chemical_formula_sum 'Ho2 Zn1 Cu1'
_cell_volume 85.48618551
_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
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Ho2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99281400
_cell_length_b 6.99281400
_cell_length_c 6.99281400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2ZnCu
_chemical_formula_sum 'Ho8 Zn4 Cu4'
_cell_volume 341.94474225
_cell_formula_units_Z 4
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
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.282206542434265,
3.027977284596669,
7.4169993000000005
],
[
1.4274021808114215,
1.0093257615322224,
2.4723331
],
[
0,
0,
0
],
[
2.8548043616228433,
2.018651523064446,
4.9446662
]
] | [
[
4.282206542434266,
0,
2.4723331000000006
],
[
1.4274021808114208,
4.0373030461288915,
2.4723331
],
[
0,
0,
4.9446661999999995
]
] | [
67,
67,
30,
29
] | [
1,
1,
1
] | -0.294495 | 0 | 0.014111 | 225 | 225 | [
"Cu",
"Ho",
"Zn"
] |
mp-26252 | mp-26252 | VP2O7 | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54576737
_cell_length_b 7.92309665
_cell_length_c 6.56726531
_cell_angle_alpha 90.00003063
_cell_angle_beta 78.59134022
_cell_angle_gamma 90.00000451
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2O7
_chemical_formula_sum 'V2 P4 O14'
_cell_volume 231.85673383
_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
V V0 1 0.00000100 0.61622900 0.49999800 1
V V1 1 0.00000000 0.11618000 0.00000000 1
P P2 1 0.41547500 0.46268100 0.79627100 1
P P3 1 0.41550000 0.96264100 0.29627800 1
P P4 1 0.58452600 0.46268100 0.20372800 1
P P5 1 0.58450000 0.96264100 0.70372300 1
O O6 1 0.50000000 0.54820100 0.00000000 1
O O7 1 0.49999900 0.04812200 0.50000000 1
O O8 1 0.70812000 0.44373000 0.63728900 1
O O9 1 0.70805700 0.94360500 0.13725800 1
O O10 1 0.29188100 0.44373000 0.36271100 1
O O11 1 0.29194200 0.94360500 0.86274200 1
O O12 1 0.80448700 0.59144900 0.27083900 1
O O13 1 0.80431100 0.09148200 0.77066800 1
O O14 1 0.19551300 0.59144800 0.72916200 1
O O15 1 0.19568800 0.09148200 0.22933200 1
O O16 1 0.73387200 0.29351200 0.14337400 1
O O17 1 0.73387500 0.79342100 0.64331000 1
O O18 1 0.26612800 0.29351200 0.85662700 1
O O19 1 0.26612500 0.79342200 0.35668900 1
| # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56726531
_cell_length_b 7.92309665
_cell_length_c 4.54576737
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.40865978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2O7
_chemical_formula_sum 'V2 P4 O14'
_cell_volume 231.85673397
_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
V V0 1 0.00000000 0.88379450 0.00000000 1.0
V V1 1 0.50000000 0.38379450 0.00000000 1.0
P P2 1 0.79627550 0.53733800 0.58451300 1.0
P P3 1 0.20372450 0.53733800 0.41548700 1.0
P P4 1 0.29627550 0.03733800 0.58451300 1.0
P P5 1 0.70372450 0.03733800 0.41548700 1.0
O O6 1 0.00000000 0.45183750 0.50000000 1.0
O O7 1 0.63727450 0.55633150 0.29191200 1.0
O O8 1 0.36272550 0.55633150 0.70808800 1.0
O O9 1 0.27075450 0.40853350 0.19560150 1.0
O O10 1 0.72924550 0.40853350 0.80439850 1.0
O O11 1 0.14334300 0.70653250 0.26612700 1.0
O O12 1 0.85665700 0.70653250 0.73387300 1.0
O O13 1 0.50000000 0.95183750 0.50000000 1.0
O O14 1 0.13727450 0.05633150 0.29191200 1.0
O O15 1 0.86272550 0.05633150 0.70808800 1.0
O O16 1 0.77075450 0.90853350 0.19560150 1.0
O O17 1 0.22924550 0.90853350 0.80439850 1.0
O O18 1 0.64334300 0.20653250 0.26612700 1.0
O O19 1 0.35665700 0.20653250 0.73387300 1.0
| [
[
-0.6495186447113591,
3.2187651818872127,
4.8824436809509795
],
[
3.246726185207267,
6.437504613755969,
0.9205085218028084
],
[
1.6240003365141082,
1.3115063774558902,
3.6658668477110266
],
[
0.9746024815902921,
4.530213621801578,
7.62710000422297
],
... | [
[
4.545767369999986,
0,
-3.5781712115189635e-7
],
[
-1.299041184792719,
6.437504613755969,
0.0000035108229294163827
],
[
0,
0,
7.92309665
]
] | [
23,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.594561 | 1.4217 | 0.032698 | 5 | 5 | [
"O",
"P",
"V"
] |
mp-1205354 | mp-1205354 | Sc2Se3 | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78963514
_cell_length_b 12.20825834
_cell_length_c 6.69240100
_cell_angle_alpha 79.32991600
_cell_angle_beta 69.72474812
_cell_angle_gamma 30.94533587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc8 Se12'
_cell_volume 490.25011845
_cell_formula_units_Z 4
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
Sc Sc0 1 0.33316400 0.33316400 0.16683600 1
Sc Sc1 1 0.16683600 0.16683600 0.33316400 1
Sc Sc2 1 0.91683600 0.91683600 0.08316400 1
Sc Sc3 1 0.08316400 0.08316400 0.91683600 1
Sc Sc4 1 0.99791600 0.99791600 0.50208400 1
Sc Sc5 1 0.50208400 0.50208400 0.99791600 1
Sc Sc6 1 0.25208400 0.25208400 0.74791600 1
Sc Sc7 1 0.74791600 0.74791600 0.25208400 1
Se Se8 1 0.00532200 0.49467800 0.49467800 1
Se Se9 1 0.49467800 0.00532200 0.00532200 1
Se Se10 1 0.24467800 0.75532200 0.75532200 1
Se Se11 1 0.75532200 0.24467800 0.24467800 1
Se Se12 1 0.66400700 0.17323600 0.83982100 1
Se Se13 1 0.83982100 0.32293600 0.66400700 1
Se Se14 1 0.32293600 0.83982100 0.17323600 1
Se Se15 1 0.17323600 0.66400700 0.32293600 1
Se Se16 1 0.58599300 0.07676400 0.41017900 1
Se Se17 1 0.41017900 0.92706400 0.58599300 1
Se Se18 1 0.92706400 0.41017900 0.07676400 1
Se Se19 1 0.07676400 0.58599300 0.92706400 1
| # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77882200
_cell_length_b 10.89233000
_cell_length_c 23.14424799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Se3
_chemical_formula_sum 'Sc32 Se48'
_cell_volume 1961.00047283
_cell_formula_units_Z 16
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
Sc Sc0 1 0.25000000 0.25000000 0.33316400 1.0
Sc Sc1 1 0.25000000 0.25000000 0.16683600 1.0
Sc Sc2 1 0.50000000 0.00000000 0.41683600 1.0
Sc Sc3 1 0.00000000 0.00000000 0.08316400 1.0
Sc Sc4 1 0.25000000 0.75000000 0.49791600 1.0
Sc Sc5 1 0.25000000 0.75000000 0.00208400 1.0
Sc Sc6 1 0.00000000 0.00000000 0.25208400 1.0
Sc Sc7 1 0.50000000 0.00000000 0.24791600 1.0
Sc Sc8 1 0.25000000 0.75000000 0.83316400 1.0
Sc Sc9 1 0.25000000 0.75000000 0.66683600 1.0
Sc Sc10 1 0.50000000 0.50000000 0.91683600 1.0
Sc Sc11 1 0.00000000 0.50000000 0.58316400 1.0
Sc Sc12 1 0.25000000 0.25000000 0.99791600 1.0
Sc Sc13 1 0.25000000 0.25000000 0.50208400 1.0
Sc Sc14 1 0.00000000 0.50000000 0.75208400 1.0
Sc Sc15 1 0.50000000 0.50000000 0.74791600 1.0
Sc Sc16 1 0.75000000 0.25000000 0.83316400 1.0
Sc Sc17 1 0.75000000 0.25000000 0.66683600 1.0
Sc Sc18 1 0.00000000 0.00000000 0.91683600 1.0
Sc Sc19 1 0.50000000 0.00000000 0.58316400 1.0
Sc Sc20 1 0.75000000 0.75000000 0.99791600 1.0
Sc Sc21 1 0.75000000 0.75000000 0.50208400 1.0
Sc Sc22 1 0.50000000 0.00000000 0.75208400 1.0
Sc Sc23 1 0.00000000 0.00000000 0.74791600 1.0
Sc Sc24 1 0.75000000 0.75000000 0.33316400 1.0
Sc Sc25 1 0.75000000 0.75000000 0.16683600 1.0
Sc Sc26 1 0.00000000 0.50000000 0.41683600 1.0
Sc Sc27 1 0.50000000 0.50000000 0.08316400 1.0
Sc Sc28 1 0.75000000 0.25000000 0.49791600 1.0
Sc Sc29 1 0.75000000 0.25000000 0.00208400 1.0
Sc Sc30 1 0.50000000 0.50000000 0.25208400 1.0
Sc Sc31 1 0.00000000 0.50000000 0.24791600 1.0
Se Se32 1 0.00532200 0.25000000 0.25000000 1.0
Se Se33 1 0.49467800 0.25000000 0.25000000 1.0
Se Se34 1 0.24467800 0.00000000 0.00000000 1.0
Se Se35 1 0.75532200 0.00000000 0.00000000 1.0
Se Se36 1 0.99347150 0.74808600 0.41862150 1.0
Se Se37 1 0.50652850 0.74808600 0.08137850 1.0
Se Se38 1 0.49347150 0.25191400 0.08137850 1.0
Se Se39 1 0.00652850 0.25191400 0.41862150 1.0
Se Se40 1 0.25652850 0.00191400 0.33137850 1.0
Se Se41 1 0.24347150 0.00191400 0.16862150 1.0
Se Se42 1 0.75652850 0.99808600 0.16862150 1.0
Se Se43 1 0.74347150 0.99808600 0.33137850 1.0
Se Se44 1 0.00532200 0.75000000 0.75000000 1.0
Se Se45 1 0.49467800 0.75000000 0.75000000 1.0
Se Se46 1 0.24467800 0.50000000 0.50000000 1.0
Se Se47 1 0.75532200 0.50000000 0.50000000 1.0
Se Se48 1 0.99347150 0.24808600 0.91862150 1.0
Se Se49 1 0.50652850 0.24808600 0.58137850 1.0
Se Se50 1 0.49347150 0.75191400 0.58137850 1.0
Se Se51 1 0.00652850 0.75191400 0.91862150 1.0
Se Se52 1 0.25652850 0.50191400 0.83137850 1.0
Se Se53 1 0.24347150 0.50191400 0.66862150 1.0
Se Se54 1 0.75652850 0.49808600 0.66862150 1.0
Se Se55 1 0.74347150 0.49808600 0.83137850 1.0
Se Se56 1 0.50532200 0.25000000 0.75000000 1.0
Se Se57 1 0.99467800 0.25000000 0.75000000 1.0
Se Se58 1 0.74467800 0.00000000 0.50000000 1.0
Se Se59 1 0.25532200 0.00000000 0.50000000 1.0
Se Se60 1 0.49347150 0.74808600 0.91862150 1.0
Se Se61 1 0.00652850 0.74808600 0.58137850 1.0
Se Se62 1 0.99347150 0.25191400 0.58137850 1.0
Se Se63 1 0.50652850 0.25191400 0.91862150 1.0
Se Se64 1 0.75652850 0.00191400 0.83137850 1.0
Se Se65 1 0.74347150 0.00191400 0.66862150 1.0
Se Se66 1 0.25652850 0.99808600 0.66862150 1.0
Se Se67 1 0.24347150 0.99808600 0.83137850 1.0
Se Se68 1 0.50532200 0.75000000 0.25000000 1.0
Se Se69 1 0.99467800 0.75000000 0.25000000 1.0
Se Se70 1 0.74467800 0.50000000 0.00000000 1.0
Se Se71 1 0.25532200 0.50000000 0.00000000 1.0
Se Se72 1 0.49347150 0.24808600 0.41862150 1.0
Se Se73 1 0.00652850 0.24808600 0.08137850 1.0
Se Se74 1 0.99347150 0.75191400 0.08137850 1.0
Se Se75 1 0.50652850 0.75191400 0.41862150 1.0
Se Se76 1 0.75652850 0.50191400 0.33137850 1.0
Se Se77 1 0.74347150 0.50191400 0.16862150 1.0
Se Se78 1 0.25652850 0.49808600 0.16862150 1.0
Se Se79 1 0.24347150 0.49808600 0.33137850 1.0
| [
[
0.15547110303550205,
5.087299852598275,
6.689482020302294
],
[
-0.5320319262168656,
4.071700991050049,
3.0405329044770886
],
[
3.7896657647998127,
5.598201131658102,
7.905540368315601
],
[
0.34375151462618336,
0.5077994307741129,
1.8244745579126023
],
... | [
[
6.5766867423203585,
0,
-1.2391217054370736
],
[
-2.443269462894362,
6.106000562432216,
-1.2391217083347204
],
[
0,
0,
12.20825834
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.98946 | 0.6558 | 0 | 70 | 70 | [
"Sc",
"Se"
] |
mp-1218421 | mp-1218421 | Sr3FeMoO7 | # generated using pymatgen
data_Sr3FeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73980687
_cell_length_b 10.73980687
_cell_length_c 10.73980687
_cell_angle_alpha 158.33629125
_cell_angle_beta 158.33629125
_cell_angle_gamma 30.82536088
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3FeMoO7
_chemical_formula_sum 'Sr3 Fe1 Mo1 O7'
_cell_volume 168.70313433
_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 0.68598300 0.68598300 0.00000000 1
Sr Sr1 1 0.32054200 0.32054200 0.00000000 1
Sr Sr2 1 0.48717100 0.48717100 0.00000000 1
Fe Fe3 1 0.89623400 0.89623400 0.00000000 1
Mo Mo4 1 0.09681500 0.09681500 0.00000000 1
O O5 1 0.80097900 0.80097900 0.00000000 1
O O6 1 0.19266600 0.19266600 0.00000000 1
O O7 1 0.90648800 0.40648800 0.50000000 1
O O8 1 0.40648800 0.90648800 0.50000000 1
O O9 1 0.09980500 0.59980500 0.50000000 1
O O10 1 0.59980500 0.09980500 0.50000000 1
O O11 1 0.00702400 0.00702400 0.00000000 1
| # generated using pymatgen
data_Sr3FeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03660800
_cell_length_b 4.03660800
_cell_length_c 20.70713399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3FeMoO7
_chemical_formula_sum 'Sr6 Fe2 Mo2 O14'
_cell_volume 337.40626840
_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 0.50000000 0.50000000 0.18598300 1.0
Sr Sr1 1 0.00000000 0.00000000 0.32054200 1.0
Sr Sr2 1 0.00000000 0.00000000 0.48717100 1.0
Sr Sr3 1 0.00000000 0.00000000 0.68598300 1.0
Sr Sr4 1 0.50000000 0.50000000 0.82054200 1.0
Sr Sr5 1 0.50000000 0.50000000 0.98717100 1.0
Fe Fe6 1 0.50000000 0.50000000 0.39623400 1.0
Fe Fe7 1 0.00000000 0.00000000 0.89623400 1.0
Mo Mo8 1 0.00000000 0.00000000 0.09681500 1.0
Mo Mo9 1 0.50000000 0.50000000 0.59681500 1.0
O O10 1 0.50000000 0.50000000 0.30097900 1.0
O O11 1 0.00000000 0.00000000 0.19266600 1.0
O O12 1 0.50000000 0.00000000 0.40648800 1.0
O O13 1 0.00000000 0.50000000 0.40648800 1.0
O O14 1 0.00000000 0.50000000 0.09980500 1.0
O O15 1 0.50000000 0.00000000 0.09980500 1.0
O O16 1 0.00000000 0.00000000 0.00702400 1.0
O O17 1 0.00000000 0.00000000 0.80097900 1.0
O O18 1 0.50000000 0.50000000 0.69266600 1.0
O O19 1 0.00000000 0.50000000 0.90648800 1.0
O O20 1 0.50000000 0.00000000 0.90648800 1.0
O O21 1 0.50000000 0.00000000 0.59980500 1.0
O O22 1 0.00000000 0.50000000 0.59980500 1.0
O O23 1 0.50000000 0.50000000 0.50702400 1.0
| [
[
2.620140644372552,
2.7178850060941206,
2.9540843394843637
],
[
1.2243235217614235,
1.2699969177420163,
6.398798914944741
],
[
1.8607699284962174,
1.9301859613195649,
9.725119535638214
],
[
3.423203097261287,
3.550905708380176,
7.151206309978237
],
[
... | [
[
3.9646874384906337,
0,
-0.7585892526004142
],
[
-0.14514578166742959,
3.9620296801730093,
-0.7585892528757486
],
[
0,
0,
10.73980687
]
] | [
38,
38,
38,
26,
42,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.610693 | 0 | 0.023596 | 107 | 107 | [
"Fe",
"Mo",
"O",
"Sr"
] |
mp-1212797 | mp-1212797 | Eu4Ti3O10 | # generated using pymatgen
data_Eu4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.23831672
_cell_length_b 14.23831672
_cell_length_c 14.23831672
_cell_angle_alpha 164.09651859
_cell_angle_beta 164.09651859
_cell_angle_gamma 22.56432429
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Ti3O10
_chemical_formula_sum 'Eu4 Ti3 O10'
_cell_volume 216.69573335
_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
Eu Eu0 1 0.29828500 0.29828500 0.00000000 1
Eu Eu1 1 0.70171500 0.70171500 0.00000000 1
Eu Eu2 1 0.43194300 0.43194300 0.00000000 1
Eu Eu3 1 0.56805700 0.56805700 0.00000000 1
Ti Ti4 1 0.14074100 0.14074100 0.00000000 1
Ti Ti5 1 0.85925900 0.85925900 0.00000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.21208000 0.21208000 0.00000000 1
O O8 1 0.78792000 0.78792000 0.00000000 1
O O9 1 0.63997200 0.13997200 0.50000000 1
O O10 1 0.36002800 0.86002800 0.50000000 1
O O11 1 0.13997200 0.63997200 0.50000000 1
O O12 1 0.86002800 0.36002800 0.50000000 1
O O13 1 0.06999600 0.06999600 0.00000000 1
O O14 1 0.93000400 0.93000400 0.00000000 1
O O15 1 0.50000000 0.00000000 0.50000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Eu4Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93942800
_cell_length_b 3.93942800
_cell_length_c 27.92634001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Ti3O10
_chemical_formula_sum 'Eu8 Ti6 O20'
_cell_volume 433.39146699
_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
Eu Eu0 1 0.00000000 0.00000000 0.70171500 1.0
Eu Eu1 1 0.50000000 0.50000000 0.79828500 1.0
Eu Eu2 1 0.00000000 0.00000000 0.56805700 1.0
Eu Eu3 1 0.50000000 0.50000000 0.93194300 1.0
Eu Eu4 1 0.50000000 0.50000000 0.20171500 1.0
Eu Eu5 1 0.00000000 0.00000000 0.29828500 1.0
Eu Eu6 1 0.50000000 0.50000000 0.06805700 1.0
Eu Eu7 1 0.00000000 0.00000000 0.43194300 1.0
Ti Ti8 1 0.00000000 0.00000000 0.85925900 1.0
Ti Ti9 1 0.50000000 0.50000000 0.64074100 1.0
Ti Ti10 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.35925900 1.0
Ti Ti12 1 0.00000000 0.00000000 0.14074100 1.0
Ti Ti13 1 0.50000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.00000000 0.78792000 1.0
O O15 1 0.50000000 0.50000000 0.71208000 1.0
O O16 1 0.50000000 0.00000000 0.86002800 1.0
O O17 1 0.00000000 0.50000000 0.63997200 1.0
O O18 1 0.00000000 0.50000000 0.86002800 1.0
O O19 1 0.50000000 0.00000000 0.63997200 1.0
O O20 1 0.00000000 0.00000000 0.93000400 1.0
O O21 1 0.50000000 0.50000000 0.56999600 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.50000000 0.50000000 0.28792000 1.0
O O25 1 0.00000000 0.00000000 0.21208000 1.0
O O26 1 0.00000000 0.50000000 0.36002800 1.0
O O27 1 0.50000000 0.00000000 0.13997200 1.0
O O28 1 0.50000000 0.00000000 0.36002800 1.0
O O29 1 0.00000000 0.50000000 0.13997200 1.0
O O30 1 0.50000000 0.50000000 0.43000400 1.0
O O31 1 0.00000000 0.00000000 0.06999600 1.0
O O32 1 0.00000000 0.50000000 0.50000000 1.0
O O33 1 0.50000000 0.00000000 0.50000000 1.0
| [
[
1.1410674223977455,
1.163552356760745,
8.169036039058918
],
[
2.6843593419308176,
2.7372551151561972,
4.979327895546299
],
[
1.6523663128643726,
1.6849264818422196,
11.829485001992142
],
[
2.1730604514641914,
2.215880990074722,
1.3188789326130768
],
... | [
[
3.9015501670305164,
0,
-0.5449763924891753
],
[
-0.07612340270195307,
3.900807471916941,
-0.5449763929056076
],
[
0,
0,
14.23831672
]
] | [
63,
63,
63,
63,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.511495 | 0 | 0.003256 | 139 | 139 | [
"Eu",
"O",
"Ti"
] |
mp-1215244 | mp-1215244 | ZrNb2Pd9 | # generated using pymatgen
data_ZrNb2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51414159
_cell_length_b 12.51414159
_cell_length_c 12.51414159
_cell_angle_alpha 161.74217111
_cell_angle_beta 161.74217111
_cell_angle_gamma 25.93213485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNb2Pd9
_chemical_formula_sum 'Zr1 Nb2 Pd9'
_cell_volume 192.29204721
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.66692200 0.66692200 0.00000000 1
Nb Nb2 1 0.33307800 0.33307800 0.00000000 1
Pd Pd3 1 0.58614100 0.08614100 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
Pd Pd5 1 0.91385900 0.41385900 0.50000000 1
Pd Pd6 1 0.08614100 0.58614100 0.50000000 1
Pd Pd7 1 0.75000000 0.25000000 0.50000000 1
Pd Pd8 1 0.41385900 0.91385900 0.50000000 1
Pd Pd9 1 0.50000000 0.50000000 0.00000000 1
Pd Pd10 1 0.16821500 0.16821500 0.00000000 1
Pd Pd11 1 0.83178500 0.83178500 0.00000000 1
| # generated using pymatgen
data_ZrNb2Pd9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97089600
_cell_length_b 3.97089600
_cell_length_c 24.39013999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNb2Pd9
_chemical_formula_sum 'Zr2 Nb4 Pd18'
_cell_volume 384.58409407
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.83307800 1.0
Nb Nb3 1 0.00000000 0.00000000 0.66692200 1.0
Nb Nb4 1 0.00000000 0.00000000 0.33307800 1.0
Nb Nb5 1 0.50000000 0.50000000 0.16692200 1.0
Pd Pd6 1 0.50000000 0.00000000 0.91385900 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.58614100 1.0
Pd Pd9 1 0.00000000 0.50000000 0.91385900 1.0
Pd Pd10 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd11 1 0.00000000 0.50000000 0.58614100 1.0
Pd Pd12 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.83178500 1.0
Pd Pd14 1 0.50000000 0.50000000 0.66821500 1.0
Pd Pd15 1 0.00000000 0.50000000 0.41385900 1.0
Pd Pd16 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd17 1 0.00000000 0.50000000 0.08614100 1.0
Pd Pd18 1 0.50000000 0.00000000 0.41385900 1.0
Pd Pd19 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd20 1 0.50000000 0.00000000 0.08614100 1.0
Pd Pd21 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd22 1 0.50000000 0.50000000 0.33178500 1.0
Pd Pd23 1 0.00000000 0.00000000 0.16821500 1.0
| [
[
0,
0,
0
],
[
2.5472172590341713,
2.613862605229346,
3.3374388856562693
],
[
1.2721458134603203,
1.3054302134651128,
7.9166869913882545
],
[
2.2893038037629894,
0.33761180269515945,
1.732418399551734
],
[
0.9042222550356268,
2.939469614020845,... | [
[
3.9206000986704828,
0,
-0.6300078566538968
],
[
-0.10123702617599178,
3.9192928186944602,
-0.6300078563015773
],
[
0,
0,
12.51414159
]
] | [
40,
41,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.540681 | 0 | 0.016161 | 139 | 139 | [
"Nb",
"Pd",
"Zr"
] |
mp-760501 | mp-760501 | TiGa2O5 | # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29399399
_cell_length_b 5.29399399
_cell_length_c 10.08881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.54227861
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2O5
_chemical_formula_sum 'Ti2 Ga4 O10'
_cell_volume 183.47455159
_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
Ti Ti0 1 0.82078100 0.17921900 0.75000000 1
Ti Ti1 1 0.17921900 0.82078100 0.25000000 1
Ga Ga2 1 0.86323100 0.13676900 0.44091900 1
Ga Ga3 1 0.86323100 0.13676900 0.05908100 1
Ga Ga4 1 0.13676900 0.86323100 0.94091900 1
Ga Ga5 1 0.13676900 0.86323100 0.55908100 1
O O6 1 0.95296900 0.04703100 0.88074200 1
O O7 1 0.95296900 0.04703100 0.61925800 1
O O8 1 0.30759400 0.69240600 0.07542700 1
O O9 1 0.30759400 0.69240600 0.42457300 1
O O10 1 0.75130100 0.24869900 0.25000000 1
O O11 1 0.24869900 0.75130100 0.75000000 1
O O12 1 0.69240600 0.30759400 0.92457300 1
O O13 1 0.69240600 0.30759400 0.57542700 1
O O14 1 0.04703100 0.95296900 0.38074200 1
O O15 1 0.04703100 0.95296900 0.11925800 1
| # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66101800
_cell_length_b 9.93491000
_cell_length_c 10.08881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa2O5
_chemical_formula_sum 'Ti4 Ga8 O20'
_cell_volume 366.94910306
_cell_formula_units_Z 4
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
Ti Ti0 1 0.00000000 0.17921900 0.25000000 1.0
Ti Ti1 1 0.50000000 0.32078100 0.75000000 1.0
Ti Ti2 1 0.50000000 0.67921900 0.25000000 1.0
Ti Ti3 1 0.00000000 0.82078100 0.75000000 1.0
Ga Ga4 1 0.00000000 0.13676900 0.94091900 1.0
Ga Ga5 1 0.00000000 0.13676900 0.55908100 1.0
Ga Ga6 1 0.50000000 0.36323100 0.44091900 1.0
Ga Ga7 1 0.50000000 0.36323100 0.05908100 1.0
Ga Ga8 1 0.50000000 0.63676900 0.94091900 1.0
Ga Ga9 1 0.50000000 0.63676900 0.55908100 1.0
Ga Ga10 1 0.00000000 0.86323100 0.44091900 1.0
Ga Ga11 1 0.00000000 0.86323100 0.05908100 1.0
O O12 1 0.00000000 0.04703100 0.38074200 1.0
O O13 1 0.00000000 0.04703100 0.11925800 1.0
O O14 1 0.50000000 0.19240600 0.57542700 1.0
O O15 1 0.50000000 0.19240600 0.92457300 1.0
O O16 1 0.00000000 0.24869900 0.75000000 1.0
O O17 1 0.50000000 0.25130100 0.25000000 1.0
O O18 1 0.00000000 0.30759400 0.42457300 1.0
O O19 1 0.00000000 0.30759400 0.07542700 1.0
O O20 1 0.50000000 0.45296900 0.88074200 1.0
O O21 1 0.50000000 0.45296900 0.61925800 1.0
O O22 1 0.50000000 0.54703100 0.38074200 1.0
O O23 1 0.50000000 0.54703100 0.11925800 1.0
O O24 1 0.00000000 0.69240600 0.57542700 1.0
O O25 1 0.00000000 0.69240600 0.92457300 1.0
O O26 1 0.50000000 0.74869900 0.75000000 1.0
O O27 1 0.00000000 0.75130100 0.25000000 1.0
O O28 1 0.50000000 0.80759400 0.42457300 1.0
O O29 1 0.50000000 0.80759400 0.07542700 1.0
O O30 1 0.00000000 0.95296900 0.88074200 1.0
O O31 1 0.00000000 0.95296900 0.61925800 1.0
| [
[
-4.0644397375072115e-16,
1.7805246349628316,
2.5222030000000015
],
[
1.830508999759172,
3.1869303641244064,
7.5666090000000015
],
[
1.9484608969801085e-17,
1.3587877055403252,
5.640463101772001
],
[
1.9484608969801085e-17,
1.3587877055403252,
9.492754898... | [
[
3.6610179995183443,
0,
1.0370819940630286e-15
],
[
-1.8305089997591721,
4.967454999087238,
3.241636397279412e-16
],
[
0,
0,
10.088812
]
] | [
22,
22,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.692173 | 2.8152 | 0.039061 | 63 | 63 | [
"Ga",
"O",
"Ti"
] |
mp-5967 | mp-5967 | TiCoSb | # generated using pymatgen
data_TiCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16737624
_cell_length_b 4.16737624
_cell_length_c 4.16737624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSb
_chemical_formula_sum 'Ti1 Co1 Sb1'
_cell_volume 51.17680115
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TiCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89356000
_cell_length_b 5.89356000
_cell_length_c 5.89356000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSb
_chemical_formula_sum 'Ti4 Co4 Sb4'
_cell_volume 204.70720442
_cell_formula_units_Z 4
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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.75000000 0.75000000 1.0
Co Co6 1 0.25000000 0.25000000 0.75000000 1.0
Co Co7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
3.609053690967676,
2.551986338549582,
6.251064360000001
],
[
2.4060357939784502,
1.701324225699721,
4.16737624
]
] | [
[
3.609053690967676,
0,
2.0836881200000006
],
[
1.2030178969892253,
3.402648451399443,
2.0836881200000006
],
[
0,
0,
4.16737624
]
] | [
22,
27,
51
] | [
1,
1,
1
] | -0.72517 | 1.0675 | 0 | 216 | 216 | [
"Ti",
"Co",
"Sb"
] |
mp-1226732 | mp-1226732 | Ce2TeSe | # generated using pymatgen
data_Ce2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33850000
_cell_length_b 4.33850000
_cell_length_c 6.13361900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2TeSe
_chemical_formula_sum 'Ce2 Te1 Se1'
_cell_volume 115.45054812
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Ce2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33850000
_cell_length_b 4.33850000
_cell_length_c 6.13361900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2TeSe
_chemical_formula_sum 'Ce2 Te1 Se1'
_cell_volume 115.45054812
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.50000000 0.50000000 0.00000000 1.0
Se Se3 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.16925,
2.16925,
3.0668095000000006
],
[
2.16925,
2.16925,
2.656565069050396e-16
],
[
0,
0,
3.0668095
]
] | [
[
4.3385,
0,
2.656565069050396e-16
],
[
-2.656565069050396e-16,
4.3385,
2.656565069050396e-16
],
[
0,
0,
6.133619
]
] | [
58,
58,
52,
34
] | [
1,
1,
1
] | -1.760317 | 0 | 0.051926 | 123 | 123 | [
"Ce",
"Se",
"Te"
] |
mp-15141 | mp-15141 | NaZr2ZnF11 | # generated using pymatgen
data_NaZr2ZnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75233752
_cell_length_b 5.75233752
_cell_length_c 7.89395548
_cell_angle_alpha 69.25351815
_cell_angle_beta 69.25351815
_cell_angle_gamma 72.86422078
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2ZnF11
_chemical_formula_sum 'Na1 Zr2 Zn1 F11'
_cell_volume 224.11564178
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.50662700 0.50662700 0.76344900 1
Zr Zr2 1 0.49337300 0.49337300 0.23655100 1
Zn Zn3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.22141500 0.81093200 0.68760600 1
F F5 1 0.18906800 0.77858500 0.31239400 1
F F6 1 0.77858500 0.18906800 0.31239400 1
F F7 1 0.81093200 0.22141500 0.68760600 1
F F8 1 0.50000000 0.50000000 0.50000000 1
F F9 1 0.67114100 0.32885900 0.00000000 1
F F10 1 0.32885900 0.67114100 0.00000000 1
F F11 1 0.24618000 0.24618000 0.35159200 1
F F12 1 0.75382000 0.75382000 0.64840800 1
F F13 1 0.26821400 0.26821400 0.88993100 1
F F14 1 0.73178600 0.73178600 0.11006900 1
| # generated using pymatgen
data_NaZr2ZnF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25621401
_cell_length_b 6.83228000
_cell_length_c 7.89395548
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.12186307
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZr2ZnF11
_chemical_formula_sum 'Na2 Zr4 Zn2 F22'
_cell_volume 448.23128437
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.00662700 0.50000000 0.23655100 1.0
Zr Zr3 1 0.99337300 0.50000000 0.76344900 1.0
Zr Zr4 1 0.50662700 0.00000000 0.23655100 1.0
Zr Zr5 1 0.49337300 0.00000000 0.76344900 1.0
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.01617350 0.79475850 0.31239400 1.0
F F9 1 0.98382650 0.79475850 0.68760600 1.0
F F10 1 0.98382650 0.20524150 0.68760600 1.0
F F11 1 0.01617350 0.20524150 0.31239400 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.00000000 0.32885900 0.00000000 1.0
F F14 1 0.00000000 0.67114100 0.00000000 1.0
F F15 1 0.74618000 0.50000000 0.64840800 1.0
F F16 1 0.25382000 0.50000000 0.35159200 1.0
F F17 1 0.76821400 0.50000000 0.11006900 1.0
F F18 1 0.23178600 0.50000000 0.88993100 1.0
F F19 1 0.51617350 0.29475850 0.31239400 1.0
F F20 1 0.48382650 0.29475850 0.68760600 1.0
F F21 1 0.48382650 0.70524150 0.68760600 1.0
F F22 1 0.51617350 0.70524150 0.31239400 1.0
F F23 1 0.50000000 0.00000000 0.50000000 1.0
F F24 1 0.50000000 0.82885900 0.00000000 1.0
F F25 1 0.50000000 0.17114100 0.00000000 1.0
F F26 1 0.24618000 0.00000000 0.64840800 1.0
F F27 1 0.75382000 0.00000000 0.35159200 1.0
F F28 1 0.26821400 0.00000000 0.11006900 1.0
F F29 1 0.73178600 0.00000000 0.88993100 1.0
| [
[
0,
0,
0
],
[
3.167380088816281,
2.6038982110773317,
3.877987092575434
],
[
3.2524687655318107,
2.6738494789611016,
8.09131103857482
],
[
0,
0,
3.94697774
],
[
1.8271865358761226,
4.109175185248574,
4.43778309942587
],
[
2.03484938... | [
[
5.379338482836775,
0,
2.0376713255751286
],
[
1.0405103715113178,
5.277747690038434,
2.0376713255751286
],
[
0,
0,
7.89395548
]
] | [
11,
40,
40,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.638671 | 5.732 | 0 | 12 | 12 | [
"F",
"Na",
"Zn",
"Zr"
] |
mp-1215609 | mp-1215609 | ZnGa11Co4 | # generated using pymatgen
data_ZnGa11Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24122969
_cell_length_b 6.30515410
_cell_length_c 6.41064600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.36826477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGa11Co4
_chemical_formula_sum 'Zn1 Ga11 Co4'
_cell_volume 252.26598532
_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
Zn Zn0 1 0.50000000 0.00000000 0.00000000 1
Ga Ga1 1 0.34867100 0.65751900 0.23869200 1
Ga Ga2 1 0.65132900 0.34248100 0.23869200 1
Ga Ga3 1 0.15545500 0.15190000 0.74428500 1
Ga Ga4 1 0.84454500 0.84810000 0.74428500 1
Ga Ga5 1 0.65132900 0.34248100 0.76130800 1
Ga Ga6 1 0.34867100 0.65751900 0.76130800 1
Ga Ga7 1 0.84454500 0.84810000 0.25571500 1
Ga Ga8 1 0.15545500 0.15190000 0.25571500 1
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1
Ga Ga10 1 0.00000000 0.50000000 0.00000000 1
Ga Ga11 1 0.50000000 0.00000000 0.50000000 1
Co Co12 1 0.15479200 0.84410500 0.50000000 1
Co Co13 1 0.84520800 0.15589500 0.50000000 1
Co Co14 1 0.34255300 0.35186600 0.00000000 1
Co Co15 1 0.65744700 0.64813400 0.00000000 1
| # generated using pymatgen
data_ZnGa11Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24122969
_cell_length_b 6.41064600
_cell_length_c 6.30515410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36826477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGa11Co4
_chemical_formula_sum 'Zn1 Ga11 Co4'
_cell_volume 252.26598541
_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
Zn Zn0 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.65132900 0.23869200 0.34248100 1.0
Ga Ga2 1 0.34867100 0.23869200 0.65751900 1.0
Ga Ga3 1 0.84454500 0.74428500 0.84810000 1.0
Ga Ga4 1 0.15545500 0.74428500 0.15190000 1.0
Ga Ga5 1 0.34867100 0.76130800 0.65751900 1.0
Ga Ga6 1 0.65132900 0.76130800 0.34248100 1.0
Ga Ga7 1 0.15545500 0.25571500 0.15190000 1.0
Ga Ga8 1 0.84454500 0.25571500 0.84810000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Co Co12 1 0.84520800 0.50000000 0.15589500 1.0
Co Co13 1 0.15479200 0.50000000 0.84410500 1.0
Co Co14 1 0.65744700 0.00000000 0.64813400 1.0
Co Co15 1 0.34255300 0.00000000 0.35186600 1.0
| [
[
3.120614845,
0,
6.410646
],
[
4.09174029403075,
4.145672984406912,
4.8804760849680004
],
[
2.1900150709272967,
2.159350877119389,
4.8804760849680004
],
[
5.2771551785671775,
0.9577331245658449,
1.6392983418900005
],
[
1.00460018639087,
5.3472... | [
[
6.24122969,
0,
3.821650981300964e-16
],
[
0.04052567495804746,
6.3050238615262995,
3.8607933933479055e-16
],
[
0,
0,
6.410646
]
] | [
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.267977 | 0 | 0 | 10 | 10 | [
"Co",
"Ga",
"Zn"
] |
mp-1216592 | mp-1216592 | TlSbSe2 | # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53720220
_cell_length_b 7.53720220
_cell_length_c 4.16713800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.97933540
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbSe2
_chemical_formula_sum 'Tl1 Sb1 Se2'
_cell_volume 125.52160690
_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
Tl Tl0 1 0.09599500 0.90400500 0.00000000 1
Sb Sb1 1 0.84881800 0.15118200 0.50000000 1
Se Se2 1 0.38102600 0.61897400 0.00000000 1
Se Se3 1 0.67416200 0.32583800 0.50000000 1
| # generated using pymatgen
data_TlSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15768200
_cell_length_b 14.48969801
_cell_length_c 4.16713800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbSe2
_chemical_formula_sum 'Tl2 Sb2 Se4'
_cell_volume 251.04321410
_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
Tl Tl0 1 0.00000000 0.90400500 0.00000000 1.0
Tl Tl1 1 0.50000000 0.40400500 0.00000000 1.0
Sb Sb2 1 0.50000000 0.65118200 0.50000000 1.0
Sb Sb3 1 0.00000000 0.15118200 0.50000000 1.0
Se Se4 1 0.00000000 0.61897400 0.00000000 1.0
Se Se5 1 0.50000000 0.82583800 0.50000000 1.0
Se Se6 1 0.50000000 0.11897400 0.00000000 1.0
Se Se7 1 0.00000000 0.32583800 0.50000000 1.0
| [
[
0.38363573548906654,
4.087816634792858e-32,
1.3369867991413882
],
[
3.3922279048529496,
2.083569,
4.284855832955828
],
[
1.5227375358139204,
4.167138,
5.306804855770056
],
[
2.6942302693763263,
2.083569,
1.8523044876686963
]
] | [
[
3.996413724559268,
0,
-1.1467331760676276
],
[
6.701269002128199e-16,
4.167138,
2.551636106652651e-16
],
[
0,
0,
7.5372022
]
] | [
81,
51,
34,
34
] | [
1,
1,
1
] | -0.531684 | 0.3181 | 0.034893 | 38 | 38 | [
"Sb",
"Se",
"Tl"
] |
mp-1207106 | mp-1207106 | Ce(AlSi)2 | # generated using pymatgen
data_Ce(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21073657
_cell_length_b 4.21073657
_cell_length_c 6.82200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlSi)2
_chemical_formula_sum 'Ce1 Al2 Si2'
_cell_volume 104.75106607
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.63863100 1
Al Al2 1 0.66666700 0.33333300 0.36136900 1
Si Si3 1 0.33333300 0.66666700 0.26598800 1
Si Si4 1 0.66666700 0.33333300 0.73401200 1
| # generated using pymatgen
data_Ce(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21073657
_cell_length_b 4.21073657
_cell_length_c 6.82200000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlSi)2
_chemical_formula_sum 'Ce1 Al2 Si2'
_cell_volume 104.75107560
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.63863100 1.0
Al Al2 1 0.66666667 0.33333333 0.36136900 1.0
Si Si3 1 0.33333333 0.66666667 0.26598800 1.0
Si Si4 1 0.66666667 0.33333333 0.73401200 1.0
| [
[
0,
0,
0
],
[
2.1053680011421307,
1.2155350007165187,
2.465259318000001
],
[
7.946665545706612e-16,
2.4310700014330378,
4.356740682
],
[
2.1053680011421307,
1.2155350007165187,
5.007429864000001
],
[
7.946665545706612e-16,
2.4310700014330378,
... | [
[
4.210736002284261,
0,
1.1928044304334116e-15
],
[
-2.1053680011421294,
3.6466050021495553,
2.5783325312516023e-16
],
[
0,
0,
6.822
]
] | [
58,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.336124 | 0 | 0.030634 | 164 | 164 | [
"Al",
"Ce",
"Si"
] |
mp-11832 | mp-11832 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51231627
_cell_length_b 5.51231627
_cell_length_c 8.89413300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs2
_cell_volume 234.04668353
_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
Cs Cs0 1 0.33333300 0.66666700 0.25000000 1
Cs Cs1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51231627
_cell_length_b 5.51231627
_cell_length_c 8.89413300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs2
_cell_volume 234.04669124
_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
Cs Cs0 1 0.33333333 0.66666667 0.25000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
2.75615800044041,
1.5912686670674314,
6.670599750000001
],
[
9.206280179379007e-17,
3.1825373341348633,
2.223533250000001
]
] | [
[
5.512316000880819,
0,
1.5615120359558817e-15
],
[
-2.7561580004404096,
4.773806001202295,
3.3753202379716887e-16
],
[
0,
0,
8.894133
]
] | [
55,
55
] | [
1,
1,
1
] | 0.0351 | 0 | 0.0351 | 194 | 194 | [
"Cs"
] |
mp-1217214 | mp-1217214 | TiAlCu | # generated using pymatgen
data_TiAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99549099
_cell_length_b 5.08824869
_cell_length_c 8.09141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.62260967
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlCu
_chemical_formula_sum 'Ti4 Al4 Cu4'
_cell_volume 176.98739101
_cell_formula_units_Z 4
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
Ti Ti0 1 0.66822200 0.33410900 0.55745500 1
Ti Ti1 1 0.32691700 0.66344700 0.43099700 1
Ti Ti2 1 0.32691700 0.66344700 0.06900300 1
Ti Ti3 1 0.66822200 0.33410900 0.94254500 1
Al Al4 1 0.98817000 0.99408300 0.48865900 1
Al Al5 1 0.98817000 0.99408300 0.01134100 1
Al Al6 1 0.18289500 0.34811800 0.75000000 1
Al Al7 1 0.18289800 0.83477100 0.75000000 1
Cu Cu8 1 0.67140100 0.83569100 0.75000000 1
Cu Cu9 1 0.82692300 0.65189100 0.25000000 1
Cu Cu10 1 0.82691700 0.17506500 0.25000000 1
Cu Cu11 1 0.34234700 0.17118600 0.25000000 1
| # generated using pymatgen
data_TiAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08824869
_cell_length_b 8.59765053
_cell_length_c 8.09141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlCu
_chemical_formula_sum 'Ti8 Al8 Cu8'
_cell_volume 353.97478431
_cell_formula_units_Z 8
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
Ti Ti0 1 0.50000000 0.16588700 0.19254500 1.0
Ti Ti1 1 0.50000000 0.83653950 0.31900300 1.0
Ti Ti2 1 0.50000000 0.83653950 0.68099700 1.0
Ti Ti3 1 0.50000000 0.16588700 0.80745500 1.0
Ti Ti4 1 0.00000000 0.66588700 0.19254500 1.0
Ti Ti5 1 0.00000000 0.33653950 0.31900300 1.0
Ti Ti6 1 0.00000000 0.33653950 0.68099700 1.0
Ti Ti7 1 0.00000000 0.66588700 0.80745500 1.0
Al Al8 1 0.50000000 0.50591300 0.26134100 1.0
Al Al9 1 0.50000000 0.50591300 0.73865900 1.0
Al Al10 1 0.74332750 0.90855050 0.00000000 1.0
Al Al11 1 0.25667250 0.90855050 0.00000000 1.0
Al Al12 1 0.00000000 0.00591300 0.26134100 1.0
Al Al13 1 0.00000000 0.00591300 0.73865900 1.0
Al Al14 1 0.24332750 0.40855050 0.00000000 1.0
Al Al15 1 0.75667250 0.40855050 0.00000000 1.0
Cu Cu16 1 0.50000000 0.66429750 0.00000000 1.0
Cu Cu17 1 0.26156850 0.08653650 0.50000000 1.0
Cu Cu18 1 0.73843150 0.08653650 0.50000000 1.0
Cu Cu19 1 0.50000000 0.32882450 0.50000000 1.0
Cu Cu20 1 0.00000000 0.16429750 0.00000000 1.0
Cu Cu21 1 0.76156850 0.58653650 0.50000000 1.0
Cu Cu22 1 0.23843150 0.58653650 0.50000000 1.0
Cu Cu23 1 0.00000000 0.82882450 0.50000000 1.0
| [
[
0.06816741577923134,
2.9159719490549567,
4.510596961550001
],
[
2.5049417429282945,
1.4736915422818955,
3.4873734357700013
],
[
2.5049417429282945,
1.4736915422818955,
0.5583315642300011
],
[
0.06816741577923134,
2.9159719490549567,
7.62651803845
],
... | [
[
4.994997945909785,
0,
1.4149677578111822e-15
],
[
-2.403870856362627,
4.379079256773231,
3.0588560255364716e-16
],
[
0,
0,
8.09141
]
] | [
22,
22,
22,
22,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.295323 | 0 | 0.043642 | 38 | 38 | [
"Al",
"Cu",
"Ti"
] |
mp-1017627 | mp-1017627 | Lu3AlN | # generated using pymatgen
data_Lu3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63726100
_cell_length_b 4.63726100
_cell_length_c 4.63726100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3AlN
_chemical_formula_sum 'Lu3 Al1 N1'
_cell_volume 99.72053969
_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
Lu Lu0 1 0.50000000 0.50000000 0.00000000 1
Lu Lu1 1 0.50000000 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63726100
_cell_length_b 4.63726100
_cell_length_c 4.63726100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3AlN
_chemical_formula_sum 'Lu3 Al1 N1'
_cell_volume 99.72053969
_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
Lu Lu0 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.3186305,
2.3186305,
2.839503420230427e-16
],
[
2.3186305,
0,
2.3186305
],
[
-1.4197517101152136e-16,
2.3186305,
2.3186305
],
[
0,
0,
0
],
[
2.3186305,
2.3186305,
2.3186305000000003
]
] | [
[
4.637261,
0,
2.839503420230427e-16
],
[
-2.839503420230427e-16,
4.637261,
2.839503420230427e-16
],
[
0,
0,
4.637261
]
] | [
71,
71,
71,
13,
7
] | [
1,
1,
1
] | -1.034624 | 0 | 0 | 221 | 221 | [
"Lu",
"Al",
"N"
] |
mp-672322 | mp-672322 | Eu3(B3Rh4)2 | # generated using pymatgen
data_Eu3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90627377
_cell_length_b 9.03364300
_cell_length_c 5.65754989
_cell_angle_alpha 81.28925177
_cell_angle_beta 64.34176006
_cell_angle_gamma 34.36898817
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(B3Rh4)2
_chemical_formula_sum 'Eu3 B6 Rh8'
_cell_volume 235.58261490
_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
Eu Eu0 1 0.31686500 0.31686500 0.68313500 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Eu Eu2 1 0.68313500 0.68313500 0.31686500 1
B B3 1 0.83497400 0.16502600 0.83497400 1
B B4 1 0.66810000 0.99028500 0.00971500 1
B B5 1 0.99028500 0.66810000 0.33190000 1
B B6 1 0.00971500 0.33190000 0.66810000 1
B B7 1 0.33190000 0.00971500 0.99028500 1
B B8 1 0.16502600 0.83497400 0.16502600 1
Rh Rh9 1 0.91526600 0.91526600 0.58473400 1
Rh Rh10 1 0.08473400 0.08473400 0.41526600 1
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1
Rh Rh12 1 0.08729300 0.08729300 0.91270700 1
Rh Rh13 1 0.91270700 0.91270700 0.08729300 1
Rh Rh14 1 0.41526600 0.41526600 0.08473400 1
Rh Rh15 1 0.58473400 0.58473400 0.91526600 1
Rh Rh16 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_Eu3(B3Rh4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422800
_cell_length_b 9.85245400
_cell_length_c 17.18913000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3(B3Rh4)2
_chemical_formula_sum 'Eu12 B24 Rh32'
_cell_volume 942.33045967
_cell_formula_units_Z 4
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
Eu Eu0 1 0.00000000 0.00000000 0.31686500 1.0
Eu Eu1 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu2 1 0.50000000 0.00000000 0.18313500 1.0
Eu Eu3 1 0.00000000 0.50000000 0.81686500 1.0
Eu Eu4 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu5 1 0.50000000 0.50000000 0.68313500 1.0
Eu Eu6 1 0.50000000 0.00000000 0.81686500 1.0
Eu Eu7 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.68313500 1.0
Eu Eu9 1 0.50000000 0.50000000 0.31686500 1.0
Eu Eu10 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu11 1 0.00000000 0.50000000 0.18313500 1.0
B B12 1 0.00000000 0.16502600 0.00000000 1.0
B B13 1 0.50000000 0.16109250 0.32919250 1.0
B B14 1 0.00000000 0.33890750 0.32919250 1.0
B B15 1 0.00000000 0.16109250 0.17080750 1.0
B B16 1 0.50000000 0.33890750 0.17080750 1.0
B B17 1 0.50000000 0.33497400 0.00000000 1.0
B B18 1 0.00000000 0.66502600 0.50000000 1.0
B B19 1 0.50000000 0.66109250 0.82919250 1.0
B B20 1 0.00000000 0.83890750 0.82919250 1.0
B B21 1 0.00000000 0.66109250 0.67080750 1.0
B B22 1 0.50000000 0.83890750 0.67080750 1.0
B B23 1 0.50000000 0.83497400 0.50000000 1.0
B B24 1 0.50000000 0.16502600 0.50000000 1.0
B B25 1 0.00000000 0.16109250 0.82919250 1.0
B B26 1 0.50000000 0.33890750 0.82919250 1.0
B B27 1 0.50000000 0.16109250 0.67080750 1.0
B B28 1 0.00000000 0.33890750 0.67080750 1.0
B B29 1 0.00000000 0.33497400 0.50000000 1.0
B B30 1 0.50000000 0.66502600 0.00000000 1.0
B B31 1 0.00000000 0.66109250 0.32919250 1.0
B B32 1 0.50000000 0.83890750 0.32919250 1.0
B B33 1 0.50000000 0.66109250 0.17080750 1.0
B B34 1 0.00000000 0.83890750 0.17080750 1.0
B B35 1 0.00000000 0.83497400 0.00000000 1.0
Rh Rh36 1 0.75000000 0.25000000 0.41526600 1.0
Rh Rh37 1 0.25000000 0.25000000 0.08473400 1.0
Rh Rh38 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh39 1 0.00000000 0.00000000 0.08729300 1.0
Rh Rh40 1 0.50000000 0.00000000 0.41270700 1.0
Rh Rh41 1 0.25000000 0.25000000 0.41526600 1.0
Rh Rh42 1 0.75000000 0.25000000 0.08473400 1.0
Rh Rh43 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh44 1 0.75000000 0.75000000 0.91526600 1.0
Rh Rh45 1 0.25000000 0.75000000 0.58473400 1.0
Rh Rh46 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh47 1 0.00000000 0.50000000 0.58729300 1.0
Rh Rh48 1 0.50000000 0.50000000 0.91270700 1.0
Rh Rh49 1 0.25000000 0.75000000 0.91526600 1.0
Rh Rh50 1 0.75000000 0.75000000 0.58473400 1.0
Rh Rh51 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh52 1 0.25000000 0.25000000 0.91526600 1.0
Rh Rh53 1 0.75000000 0.25000000 0.58473400 1.0
Rh Rh54 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh55 1 0.50000000 0.00000000 0.58729300 1.0
Rh Rh56 1 0.00000000 0.00000000 0.91270700 1.0
Rh Rh57 1 0.75000000 0.25000000 0.91526600 1.0
Rh Rh58 1 0.25000000 0.25000000 0.58473400 1.0
Rh Rh59 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh60 1 0.25000000 0.75000000 0.41526600 1.0
Rh Rh61 1 0.75000000 0.75000000 0.08473400 1.0
Rh Rh62 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh63 1 0.50000000 0.50000000 0.08729300 1.0
Rh Rh64 1 0.00000000 0.50000000 0.41270700 1.0
Rh Rh65 1 0.75000000 0.75000000 0.41526600 1.0
Rh Rh66 1 0.25000000 0.75000000 0.08473400 1.0
Rh Rh67 1 0.75000000 0.75000000 0.25000000 1.0
| [
[
1.6774136201967376,
0,
3.8517416153747988
],
[
2.6468900323430113,
0,
0.8568147216614528
],
[
6.263256477343577,
4.926226999560838,
7.752345550890047
],
[
5.293780064854772,
1.625911073659054,
10.747272444122851
],
[
4.389562726451891,
1.5871... | [
[
5.293780064686023,
0,
1.7136294433229056
],
[
2.646890032854291,
4.926226999560839,
0.8568147223787334
],
[
0,
0,
9.033643000563208
]
] | [
63,
63,
63,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.613461 | 0 | 0.010264 | 69 | 69 | [
"B",
"Eu",
"Rh"
] |
mp-28532 | mp-28532 | CrInBr3 | # generated using pymatgen
data_CrInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.15506100
_cell_length_b 4.29588500
_cell_length_c 9.53244597
_cell_angle_alpha 83.86088559
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInBr3
_chemical_formula_sum 'Cr4 In4 Br12'
_cell_volume 617.04510777
_cell_formula_units_Z 4
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 0.95153400 0.23125200 0.34023500 1
Cr Cr1 1 0.45153400 0.76874800 0.15976500 1
Cr Cr2 1 0.04846600 0.76874800 0.65976500 1
Cr Cr3 1 0.54846600 0.23125200 0.84023500 1
In In4 1 0.66504400 0.75708600 0.46501900 1
In In5 1 0.16504400 0.24291400 0.03498100 1
In In6 1 0.33495600 0.24291400 0.53498100 1
In In7 1 0.83495600 0.75708600 0.96501900 1
Br Br8 1 0.69819000 0.25220200 0.72604200 1
Br Br9 1 0.19819000 0.74779800 0.77395800 1
Br Br10 1 0.30181000 0.74779800 0.27395800 1
Br Br11 1 0.80181000 0.25220200 0.22604200 1
Br Br12 1 0.40070200 0.19992600 0.97071900 1
Br Br13 1 0.90070200 0.80007400 0.52928100 1
Br Br14 1 0.59929800 0.80007400 0.02928100 1
Br Br15 1 0.09929800 0.19992600 0.47071900 1
Br Br16 1 0.49252200 0.69246400 0.67408200 1
Br Br17 1 0.99252200 0.30753600 0.82591800 1
Br Br18 1 0.50747800 0.30753600 0.32591800 1
Br Br19 1 0.00747800 0.69246400 0.17408200 1
| # generated using pymatgen
data_CrInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29588500
_cell_length_b 15.15506100
_cell_length_c 9.53244597
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.13911441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInBr3
_chemical_formula_sum 'Cr4 In4 Br12'
_cell_volume 617.04510773
_cell_formula_units_Z 4
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 0.76874800 0.04846600 0.34023500 1.0
Cr Cr1 1 0.23125200 0.54846600 0.15976500 1.0
Cr Cr2 1 0.23125200 0.95153400 0.65976500 1.0
Cr Cr3 1 0.76874800 0.45153400 0.84023500 1.0
In In4 1 0.24291400 0.33495600 0.46501900 1.0
In In5 1 0.75708600 0.83495600 0.03498100 1.0
In In6 1 0.75708600 0.66504400 0.53498100 1.0
In In7 1 0.24291400 0.16504400 0.96501900 1.0
Br Br8 1 0.74779800 0.30181000 0.72604200 1.0
Br Br9 1 0.25220200 0.80181000 0.77395800 1.0
Br Br10 1 0.25220200 0.69819000 0.27395800 1.0
Br Br11 1 0.74779800 0.19819000 0.22604200 1.0
Br Br12 1 0.80007400 0.59929800 0.97071900 1.0
Br Br13 1 0.19992600 0.09929800 0.52928100 1.0
Br Br14 1 0.19992600 0.40070200 0.02928100 1.0
Br Br15 1 0.80007400 0.90070200 0.47071900 1.0
Br Br16 1 0.30753600 0.50747800 0.67408200 1.0
Br Br17 1 0.69246400 0.00747800 0.82591800 1.0
Br Br18 1 0.69246400 0.49252200 0.32591800 1.0
Br Br19 1 0.30753600 0.99252200 0.17408200 1.0
| [
[
2.955608256410423,
3.22467213785775,
0.7345051864260005
],
[
0.830563243259545,
1.514217361837681,
8.312035686426
],
[
0.3208497429295128,
6.253106861533113,
14.420555813574
],
[
2.445894756080391,
7.9635616375531795,
6.8430253135740005
],
[
0.56... | [
[
4.295885,
0,
2.6304709073775636e-16
],
[
-1.0194270006600643,
9.477778999390862,
5.836939722602793e-16
],
[
0,
0,
15.155061
]
] | [
24,
24,
24,
24,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.974717 | 0 | 0.049982 | 14 | 14 | [
"Br",
"Cr",
"In"
] |
mp-1220444 | mp-1220444 | Nb6CdS8 | # generated using pymatgen
data_Nb6CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71146441
_cell_length_b 9.71146441
_cell_length_c 3.38033800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000276
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6CdS8
_chemical_formula_sum 'Nb6 Cd1 S8'
_cell_volume 276.09604950
_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
Nb Nb0 1 0.11373400 0.62745000 0.24989300 1
Nb Nb1 1 0.51371600 0.88626600 0.24989300 1
Nb Nb2 1 0.37255000 0.48628400 0.24989300 1
Nb Nb3 1 0.88626600 0.37255000 0.75010700 1
Nb Nb4 1 0.48628400 0.11373400 0.75010700 1
Nb Nb5 1 0.62745000 0.51371600 0.75010700 1
Cd Cd6 1 0.00000000 0.00000000 0.50000000 1
S S7 1 0.66666700 0.33333300 0.24994000 1
S S8 1 0.33333300 0.66666700 0.75006000 1
S S9 1 0.28734300 0.94342100 0.25033600 1
S S10 1 0.65607900 0.71265700 0.25033600 1
S S11 1 0.05657900 0.34392100 0.25033600 1
S S12 1 0.71265700 0.05657900 0.74966400 1
S S13 1 0.34392100 0.28734300 0.74966400 1
S S14 1 0.94342100 0.65607900 0.74966400 1
| # generated using pymatgen
data_Nb6CdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71146441
_cell_length_b 9.71146441
_cell_length_c 3.38033800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6CdS8
_chemical_formula_sum 'Nb6 Cd1 S8'
_cell_volume 276.09605744
_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
Nb Nb0 1 0.11373400 0.62745000 0.24989300 1.0
Nb Nb1 1 0.51371600 0.88626600 0.24989300 1.0
Nb Nb2 1 0.37255000 0.48628400 0.24989300 1.0
Nb Nb3 1 0.88626600 0.37255000 0.75010700 1.0
Nb Nb4 1 0.48628400 0.11373400 0.75010700 1.0
Nb Nb5 1 0.62745000 0.51371600 0.75010700 1.0
Cd Cd6 1 0.00000000 0.00000000 0.50000000 1.0
S S7 1 0.66666667 0.33333333 0.24994000 1.0
S S8 1 0.33333333 0.66666667 0.75006000 1.0
S S9 1 0.28734300 0.94342100 0.25033600 1.0
S S10 1 0.65607800 0.71265700 0.25033600 1.0
S S11 1 0.05657900 0.34392200 0.25033600 1.0
S S12 1 0.71265700 0.05657900 0.74966400 1.0
S S13 1 0.34392200 0.28734300 0.74966400 1.0
S S14 1 0.94342100 0.65607800 0.74966400 1.0
| [
[
2.5356151961660025,
7.453829102306582,
0.6854646515100908
],
[
2.5356151961660016,
4.089830627809319,
1.2567413833808738
],
[
2.535615196166002,
5.277089576089193,
-1.942205224617161
],
[
0.8447228038340001,
0.9565455507959651,
4.17026795862681
],
[
... | [
[
3.380338,
0,
2.0698600558680828e-16
],
[
3.2199697143117013e-15,
8.410374653102547,
-4.8557317998631
],
[
0,
0,
9.711464410000001
]
] | [
41,
41,
41,
41,
41,
41,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.264354 | 0 | 0.030554 | 147 | 147 | [
"Cd",
"Nb",
"S"
] |
mp-10165 | mp-10165 | KAlTe2 | # generated using pymatgen
data_KAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11505666
_cell_length_b 7.11505666
_cell_length_c 7.11505666
_cell_angle_alpha 104.07732345
_cell_angle_beta 104.07732345
_cell_angle_gamma 120.89976464
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlTe2
_chemical_formula_sum 'K2 Al2 Te4'
_cell_volume 268.86726203
_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
K K0 1 0.75000000 0.75000000 0.00000000 1
K K1 1 0.25000000 0.25000000 0.00000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Al Al3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.66282800 0.83717200 0.50000000 1
Te Te5 1 0.16282800 0.66282800 0.82565700 1
Te Te6 1 0.83717200 0.33717200 0.17434300 1
Te Te7 1 0.33717200 0.16282800 0.50000000 1
| # generated using pymatgen
data_KAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75336400
_cell_length_b 8.75336400
_cell_length_c 7.01807400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlTe2
_chemical_formula_sum 'K4 Al4 Te8'
_cell_volume 537.73452327
_cell_formula_units_Z 4
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
K K0 1 0.00000000 0.00000000 0.25000000 1.0
K K1 1 0.00000000 0.00000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.50000000 0.25000000 1.0
Al Al4 1 0.00000000 0.50000000 0.25000000 1.0
Al Al5 1 0.00000000 0.50000000 0.75000000 1.0
Al Al6 1 0.50000000 0.00000000 0.75000000 1.0
Al Al7 1 0.50000000 0.00000000 0.25000000 1.0
Te Te8 1 0.83717200 0.66282800 0.00000000 1.0
Te Te9 1 0.16282800 0.66282800 0.50000000 1.0
Te Te10 1 0.83717200 0.33717200 0.50000000 1.0
Te Te11 1 0.16282800 0.33717200 0.00000000 1.0
Te Te12 1 0.33717200 0.16282800 0.50000000 1.0
Te Te13 1 0.66282800 0.16282800 0.00000000 1.0
Te Te14 1 0.33717200 0.83717200 0.00000000 1.0
Te Te15 1 0.66282800 0.83717200 0.50000000 1.0
| [
[
7.631494289837451,
6.189563039858685,
4.326508291846572
],
[
4.578896574065825,
6.189563039858686,
2.5959049752005536
],
[
3.052597715975819,
3.0947815199293425,
5.288131646761782
],
[
6.105195431747443,
3.094781519929344,
7.018734963407801
],
[
... | [
[
6.10519543154325,
0,
3.461206633292037
],
[
3.0525977161800126,
6.189563039858686,
1.7306033168775443
],
[
0,
0,
7.1150566600000005
]
] | [
19,
19,
13,
13,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.99614 | 2.1455 | 0.008399 | 140 | 140 | [
"K",
"Al",
"Te"
] |
mp-1039393 | mp-1039393 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09817096
_cell_length_b 6.09817096
_cell_length_c 5.42343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.29721237
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 168.57508236
_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
Ca Ca0 1 0.70372600 0.70372600 0.75000000 1
Ca Ca1 1 0.29627400 0.29627400 0.25000000 1
Mg Mg2 1 0.98115100 0.35017400 0.75000000 1
Mg Mg3 1 0.35017400 0.98115100 0.75000000 1
Mg Mg4 1 0.64982600 0.01884900 0.25000000 1
Mg Mg5 1 0.01884900 0.64982600 0.25000000 1
| # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79177200
_cell_length_b 10.73341201
_cell_length_c 5.42343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca4 Mg8'
_cell_volume 337.15016510
_cell_formula_units_Z 4
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
Ca Ca0 1 0.70372600 0.00000000 0.25000000 1.0
Ca Ca1 1 0.29627400 0.00000000 0.75000000 1.0
Ca Ca2 1 0.20372600 0.50000000 0.25000000 1.0
Ca Ca3 1 0.79627400 0.50000000 0.75000000 1.0
Mg Mg4 1 0.16566250 0.81548850 0.25000000 1.0
Mg Mg5 1 0.66566250 0.68451150 0.25000000 1.0
Mg Mg6 1 0.83433750 0.81548850 0.75000000 1.0
Mg Mg7 1 0.33433750 0.68451150 0.75000000 1.0
Mg Mg8 1 0.66566250 0.31548850 0.25000000 1.0
Mg Mg9 1 0.16566250 0.18451150 0.25000000 1.0
Mg Mg10 1 0.33433750 0.31548850 0.75000000 1.0
Mg Mg11 1 0.83433750 0.18451150 0.75000000 1.0
| [
[
1.3558577500000006,
1.5101260777918388,
5.283303708619962
],
[
4.0675732500000015,
3.586932988450353,
-1.9355166884190627
],
[
1.35585775,
0.09607446633959853,
2.198523355290808
],
[
1.3558577500000013,
3.3122015047798983,
2.06053462376403
],
[
4... | [
[
5.423431,
0,
3.3208937072732645e-16
],
[
1.951444079759668e-15,
5.097059066242192,
-2.750383939799102
],
[
0,
0,
6.098170960000001
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.039313 | 0 | 0.066769 | 63 | 63 | [
"Ca",
"Mg"
] |
mp-1227275 | mp-1227275 | Be4AlCu | # generated using pymatgen
data_Be4AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32831657
_cell_length_b 4.32831657
_cell_length_c 4.32831657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlCu
_chemical_formula_sum 'Be4 Al1 Cu1'
_cell_volume 57.33793591
_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
Be Be0 1 0.62501900 0.62501900 0.12494300 1
Be Be1 1 0.62501900 0.12494300 0.62501900 1
Be Be2 1 0.12494300 0.62501900 0.62501900 1
Be Be3 1 0.62501900 0.62501900 0.62501900 1
Al Al4 1 0.25000000 0.25000000 0.25000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Be4AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12116400
_cell_length_b 6.12116400
_cell_length_c 6.12116400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlCu
_chemical_formula_sum 'Be16 Al4 Cu4'
_cell_volume 229.35174314
_cell_formula_units_Z 4
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
Be Be0 1 0.62501900 0.12501900 0.87498100 1.0
Be Be1 1 0.87498100 0.87498100 0.37498100 1.0
Be Be2 1 0.87498100 0.12501900 0.62501900 1.0
Be Be3 1 0.62501900 0.87498100 0.12501900 1.0
Be Be4 1 0.62501900 0.62501900 0.37498100 1.0
Be Be5 1 0.87498100 0.37498100 0.87498100 1.0
Be Be6 1 0.87498100 0.62501900 0.12501900 1.0
Be Be7 1 0.62501900 0.37498100 0.62501900 1.0
Be Be8 1 0.12501900 0.12501900 0.37498100 1.0
Be Be9 1 0.37498100 0.87498100 0.87498100 1.0
Be Be10 1 0.37498100 0.12501900 0.12501900 1.0
Be Be11 1 0.12501900 0.87498100 0.62501900 1.0
Be Be12 1 0.12501900 0.62501900 0.87498100 1.0
Be Be13 1 0.37498100 0.37498100 0.37498100 1.0
Be Be14 1 0.37498100 0.62501900 0.62501900 1.0
Be Be15 1 0.12501900 0.37498100 0.12501900 1.0
Al Al16 1 0.75000000 0.25000000 0.25000000 1.0
Al Al17 1 0.75000000 0.75000000 0.75000000 1.0
Al Al18 1 0.25000000 0.25000000 0.75000000 1.0
Al Al19 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu20 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu21 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu22 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu23 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.498954736827417,
3.092500161679388,
4.328316570000001
],
[
1.8741210923405636,
1.325203733158753,
3.246072951470341
],
[
1.8741210923405636,
1.325203733158753,
5.4105601885296615
],
[
3.7486220258011254,
1.325203733158753,
4.328316570000001
],
[
... | [
[
3.7484321052411262,
0,
2.1641582850000005
],
[
1.2494773684137082,
3.5340556805778225,
2.1641582850000005
],
[
0,
0,
4.32831657
]
] | [
4,
4,
4,
4,
13,
29
] | [
1,
1,
1
] | -0.069326 | 0 | 0.010284 | 216 | 216 | [
"Al",
"Be",
"Cu"
] |
mp-850206 | mp-850206 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 5.59124343
_cell_length_c 7.30419999
_cell_angle_alpha 72.89203567
_cell_angle_beta 72.08332483
_cell_angle_gamma 72.54313840
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 201.77227038
_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
V V0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.20289100 0.13223000 0.35164600 1
V V2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.15103300 0.14467400 0.83388700 1
V V4 1 0.84896700 0.85532600 0.16611300 1
V V5 1 0.79710900 0.86777000 0.64835400 1
O O6 1 0.19596300 0.79311900 0.00235600 1
O O7 1 0.06446500 0.05593600 0.62588100 1
O O8 1 0.39248800 0.39045900 0.30517300 1
O O9 1 0.93553500 0.94406400 0.37411900 1
O O10 1 0.60751200 0.60954100 0.69482700 1
O O11 1 0.47570300 0.86083800 0.32908300 1
O O12 1 0.80403700 0.20688100 0.99764400 1
O O13 1 0.52429700 0.13916200 0.67091700 1
F F14 1 0.87787500 0.46367500 0.32764900 1
F F15 1 0.73783600 0.74393200 0.95640100 1
F F16 1 0.26216400 0.25606800 0.04359900 1
F F17 1 0.12212500 0.53632500 0.67235100 1
| # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58295600
_cell_length_b 5.59124343
_cell_length_c 7.30419999
_cell_angle_alpha 72.89203567
_cell_angle_beta 72.08332483
_cell_angle_gamma 72.54313840
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 201.77227034
_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
V V0 1 0.50000000 0.50000000 0.50000000 1.0
V V1 1 0.20289100 0.13223000 0.35164600 1.0
V V2 1 0.50000000 0.50000000 0.00000000 1.0
V V3 1 0.15103300 0.14467400 0.83388700 1.0
V V4 1 0.84896700 0.85532600 0.16611300 1.0
V V5 1 0.79710900 0.86777000 0.64835400 1.0
O O6 1 0.19596300 0.79311900 0.00235600 1.0
O O7 1 0.06446500 0.05593600 0.62588100 1.0
O O8 1 0.39248800 0.39045900 0.30517300 1.0
O O9 1 0.93553500 0.94406400 0.37411900 1.0
O O10 1 0.60751200 0.60954100 0.69482700 1.0
O O11 1 0.47570300 0.86083800 0.32908300 1.0
O O12 1 0.80403700 0.20688100 0.99764400 1.0
O O13 1 0.52429700 0.13916200 0.67091700 1.0
F F14 1 0.87787500 0.46367500 0.32764900 1.0
F F15 1 0.73783600 0.74393200 0.95640100 1.0
F F16 1 0.26216400 0.25606800 0.04359900 1.0
F F17 1 0.12212500 0.53632500 0.67235100 1.0
| [
[
3.2716090587549314,
2.6000613155749863,
5.333249225359051
],
[
1.2405758063717793,
0.6876122155169608,
3.1344500272510247
],
[
3.2716090587549314,
2.6000613155749863,
1.6811492303590512
],
[
0.9804138816721054,
0.7523225415389911,
6.588236196279416
],
... | [
[
5.312210054958891,
0,
1.7175045938598401
],
[
1.2310080625509712,
5.200122631149973,
1.6447938668582622
],
[
0,
0,
7.30419999
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.709243 | 0.5588 | 0.019538 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-570217 | mp-570217 | Tm(SiOs)2 | # generated using pymatgen
data_Tm(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61613025
_cell_length_b 5.61613025
_cell_length_c 5.61613025
_cell_angle_alpha 136.31648358
_cell_angle_beta 136.31648358
_cell_angle_gamma 63.49142437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiOs)2
_chemical_formula_sum 'Tm1 Si2 Os2'
_cell_volume 83.40269639
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.37224200 0.37224200 0.00000000 1
Si Si2 1 0.62775800 0.62775800 0.00000000 1
Os Os3 1 0.25000000 0.75000000 0.50000000 1
Os Os4 1 0.75000000 0.25000000 0.50000000 1
| # generated using pymatgen
data_Tm(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17890000
_cell_length_b 4.17890000
_cell_length_c 9.55182001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiOs)2
_chemical_formula_sum 'Tm2 Si4 Os4'
_cell_volume 166.80539319
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.62775800 1.0
Si Si3 1 0.50000000 0.50000000 0.87224200 1.0
Si Si4 1 0.50000000 0.50000000 0.12775800 1.0
Si Si5 1 0.00000000 0.00000000 0.37224200 1.0
Os Os6 1 0.00000000 0.50000000 0.75000000 1.0
Os Os7 1 0.50000000 0.00000000 0.75000000 1.0
Os Os8 1 0.50000000 0.00000000 0.25000000 1.0
Os Os9 1 0.00000000 0.50000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2119277584153183,
1.425140787574495,
3.0236426735755457
],
[
2.043824570487165,
2.403392230124999,
-0.51698539939626
],
[
0.5023555792389607,
2.87139976327462,
1.2533286372090284
],
[
2.7533967496635228,
0.9571332544248734,
... | [
[
3.878917334875804,
0,
-1.554736488149129
],
[
-0.6231650059733203,
3.8285330176994936,
-1.5547364876715861
],
[
0,
0,
5.61613025
]
] | [
69,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.713524 | 0 | 0 | 139 | 139 | [
"Os",
"Si",
"Tm"
] |
mp-1206052 | mp-1206052 | Ce2SnPd2 | # generated using pymatgen
data_Ce2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81036000
_cell_length_b 7.81036000
_cell_length_c 3.81079700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SnPd2
_chemical_formula_sum 'Ce4 Sn2 Pd4'
_cell_volume 232.46518426
_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
Ce Ce0 1 0.67693100 0.17693100 0.50000000 1
Ce Ce1 1 0.32306900 0.82306900 0.50000000 1
Ce Ce2 1 0.17693100 0.32306900 0.50000000 1
Ce Ce3 1 0.82306900 0.67693100 0.50000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.12774000 0.62774000 0.00000000 1
Pd Pd7 1 0.87226000 0.37226000 0.00000000 1
Pd Pd8 1 0.62774000 0.87226000 0.00000000 1
Pd Pd9 1 0.37226000 0.12774000 0.00000000 1
| # generated using pymatgen
data_Ce2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81036000
_cell_length_b 7.81036000
_cell_length_c 3.81079700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SnPd2
_chemical_formula_sum 'Ce4 Sn2 Pd4'
_cell_volume 232.46518426
_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
Ce Ce0 1 0.17693100 0.67693100 0.50000000 1.0
Ce Ce1 1 0.82306900 0.32306900 0.50000000 1.0
Ce Ce2 1 0.32306900 0.17693100 0.50000000 1.0
Ce Ce3 1 0.67693100 0.82306900 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.62774000 0.12774000 0.00000000 1.0
Pd Pd7 1 0.37226000 0.87226000 0.00000000 1.0
Pd Pd8 1 0.87226000 0.62774000 0.00000000 1.0
Pd Pd9 1 0.12774000 0.37226000 0.00000000 1.0
| [
[
1.9053984999999996,
5.28707480516,
1.3818948051600004
],
[
1.9053984999999996,
2.52328519484,
6.42846519484
],
[
1.9053984999999998,
1.38189480516,
2.52328519484
],
[
1.9053984999999993,
6.428465194839999,
5.2870748051600005
],
[
0,
0,
0
... | [
[
3.810797,
0,
2.3334401741251683e-16
],
[
-4.782466187094261e-16,
7.81036,
4.782466187094261e-16
],
[
0,
0,
7.81036
]
] | [
58,
58,
58,
58,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.830909 | 0 | 0 | 127 | 127 | [
"Ce",
"Pd",
"Sn"
] |
mp-1227412 | mp-1227412 | BeAlSiN3 | # generated using pymatgen
data_BeAlSiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14681784
_cell_length_b 5.14681784
_cell_length_c 5.63305972
_cell_angle_alpha 62.94658872
_cell_angle_beta 62.94658872
_cell_angle_gamma 59.98851049
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlSiN3
_chemical_formula_sum 'Be2 Al2 Si2 N6'
_cell_volume 109.96039869
_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
Be Be0 1 0.83030100 0.66219600 0.50672800 1
Be Be1 1 0.66219600 0.83030100 0.00672800 1
Al Al2 1 0.50324700 0.33624100 0.49224600 1
Al Al3 1 0.33624100 0.50324700 0.99224600 1
Si Si4 1 0.17181300 0.00256000 0.49122400 1
Si Si5 1 0.00256000 0.17181300 0.99122400 1
N N6 1 0.72253300 0.53676400 0.88565400 1
N N7 1 0.02828600 0.89659000 0.86534100 1
N N8 1 0.37123700 0.18823900 0.88380700 1
N N9 1 0.89659000 0.02828600 0.36534100 1
N N10 1 0.18823900 0.37123700 0.38380700 1
N N11 1 0.53676400 0.72253300 0.38565400 1
| # generated using pymatgen
data_BeAlSiN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91506600
_cell_length_b 5.14592400
_cell_length_c 5.63305972
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.67844555
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeAlSiN3
_chemical_formula_sum 'Be4 Al4 Si4 N12'
_cell_volume 219.92079703
_cell_formula_units_Z 4
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
Be Be0 1 0.25375150 0.91594750 0.50672800 1.0
Be Be1 1 0.25375150 0.08405250 0.00672800 1.0
Be Be2 1 0.75375150 0.41594750 0.50672800 1.0
Be Be3 1 0.75375150 0.58405250 0.00672800 1.0
Al Al4 1 0.08025600 0.41649700 0.49224600 1.0
Al Al5 1 0.08025600 0.58350300 0.99224600 1.0
Al Al6 1 0.58025600 0.91649700 0.49224600 1.0
Al Al7 1 0.58025600 0.08350300 0.99224600 1.0
Si Si8 1 0.41281350 0.41537350 0.49122400 1.0
Si Si9 1 0.41281350 0.58462650 0.99122400 1.0
Si Si10 1 0.91281350 0.91537350 0.49122400 1.0
Si Si11 1 0.91281350 0.08462650 0.99122400 1.0
N N12 1 0.37035150 0.90711550 0.88565400 1.0
N N13 1 0.03756200 0.93415200 0.86534100 1.0
N N14 1 0.22026200 0.40850100 0.88380700 1.0
N N15 1 0.03756200 0.06584800 0.36534100 1.0
N N16 1 0.22026200 0.59149900 0.38380700 1.0
N N17 1 0.37035150 0.09288450 0.38565400 1.0
N N18 1 0.87035150 0.40711550 0.88565400 1.0
N N19 1 0.53756200 0.43415200 0.86534100 1.0
N N20 1 0.72026200 0.90850100 0.88380700 1.0
N N21 1 0.53756200 0.56584800 0.36534100 1.0
N N22 1 0.72026200 0.09149900 0.38380700 1.0
N N23 1 0.87035150 0.59288450 0.38565400 1.0
| [
[
-0.43252777682179483,
1.9251616235213689,
1.6664252969552962
],
[
0.432527776821793,
1.925161623521368,
-1.1501045630447047
],
[
2.1432619072954004,
0.6088861396182127,
2.3971117318054547
],
[
3.002662090465449,
0.6088861396182127,
5.213641591805455
],... | [
[
5.145923997760849,
0,
3.1509696762566873e-16
],
[
-2.5729619988804244,
3.793399494232286,
-2.340880327487451
],
[
0,
0,
5.63305972
]
] | [
4,
4,
13,
13,
14,
14,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.427226 | 5.0006 | 0.035112 | 9 | 9 | [
"Al",
"Be",
"N",
"Si"
] |
mp-3400 | mp-3400 | Lu(MnGe)6 | # generated using pymatgen
data_Lu(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16034900
_cell_length_b 5.16034847
_cell_length_c 8.12209200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(MnGe)6
_chemical_formula_sum 'Lu1 Mn6 Ge6'
_cell_volume 187.30814089
_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
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.50000000 0.00000000 0.24986300 1
Mn Mn2 1 0.50000000 0.50000000 0.24986300 1
Mn Mn3 1 0.00000000 0.50000000 0.24986300 1
Mn Mn4 1 0.50000000 0.00000000 0.75013700 1
Mn Mn5 1 0.50000000 0.50000000 0.75013700 1
Mn Mn6 1 0.00000000 0.50000000 0.75013700 1
Ge Ge7 1 0.00000000 0.00000000 0.15719800 1
Ge Ge8 1 0.00000000 0.00000000 0.84280200 1
Ge Ge9 1 0.33333300 0.66666700 0.50000000 1
Ge Ge10 1 0.66666700 0.33333300 0.50000000 1
Ge Ge11 1 0.33333300 0.66666700 0.00000000 1
Ge Ge12 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Lu(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16034873
_cell_length_b 5.16034873
_cell_length_c 8.12209200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(MnGe)6
_chemical_formula_sum 'Lu1 Mn6 Ge6'
_cell_volume 187.30813533
_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
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.24986300 1.0
Mn Mn2 1 0.50000000 0.50000000 0.24986300 1.0
Mn Mn3 1 0.00000000 0.50000000 0.24986300 1.0
Mn Mn4 1 0.50000000 0.00000000 0.75013700 1.0
Mn Mn5 1 0.50000000 0.50000000 0.75013700 1.0
Mn Mn6 1 0.00000000 0.50000000 0.75013700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.15719800 1.0
Ge Ge8 1 0.00000000 0.00000000 0.84280200 1.0
Ge Ge9 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge10 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge11 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge12 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
4.061046
],
[
1.290087507248976,
2.2344965146740274,
6.092681726604002
],
[
2.5801744844979746,
4.46979761176689e-17,
6.092681726604002
],
[
3.8702619917469505,
2.2344965146740274,
6.0926817266040025
],
[
1.290087507248976,
2.2344965146... | [
[
5.160348968995949,
0,
1.46180789046421e-15
],
[
-2.5801739544979974,
4.468993029348055,
3.1598021181352207e-16
],
[
0,
0,
8.122092
]
] | [
71,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.322623 | 0 | 0 | 191 | 191 | [
"Ge",
"Lu",
"Mn"
] |
mp-1523280 | mp-1523280 | BaEuZrNbO6 | # generated using pymatgen
data_BaEuZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89841361
_cell_length_b 5.89841361
_cell_length_c 5.89841361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuZrNbO6
_chemical_formula_sum 'Ba1 Eu1 Zr1 Nb1 O6'
_cell_volume 145.10777086
_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
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 -0.00000000 1
O O4 1 0.75417994 0.24582006 0.24582006 1
O O5 1 0.24582006 0.75417994 0.75417994 1
O O6 1 0.75417994 0.24582006 0.75417994 1
O O7 1 0.24582006 0.75417994 0.24582006 1
O O8 1 0.75417994 0.75417994 0.24582006 1
O O9 1 0.24582006 0.24582006 0.75417994 1
| # generated using pymatgen
data_BaEuZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34161652
_cell_length_b 8.34161652
_cell_length_c 8.34161652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaEuZrNbO6
_chemical_formula_sum 'Ba4 Eu4 Zr4 Nb4 O24'
_cell_volume 580.43108422
_cell_formula_units_Z 4
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
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24582006 1.0
O O17 1 0.00000000 0.00000000 0.75417994 1.0
O O18 1 0.00000000 0.74582006 0.50000000 1.0
O O19 1 0.00000000 0.25417994 0.50000000 1.0
O O20 1 0.75417994 0.00000000 0.00000000 1.0
O O21 1 0.74582006 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.74582006 1.0
O O23 1 0.00000000 0.50000000 0.25417994 1.0
O O24 1 0.00000000 0.24582006 0.00000000 1.0
O O25 1 0.00000000 0.75417994 0.00000000 1.0
O O26 1 0.75417994 0.50000000 0.50000000 1.0
O O27 1 0.74582006 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.74582006 1.0
O O29 1 0.50000000 0.00000000 0.25417994 1.0
O O30 1 0.50000000 0.74582006 0.00000000 1.0
O O31 1 0.50000000 0.25417994 0.00000000 1.0
O O32 1 0.25417994 0.00000000 0.50000000 1.0
O O33 1 0.24582006 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.24582006 1.0
O O35 1 0.50000000 0.50000000 0.75417994 1.0
O O36 1 0.50000000 0.24582006 0.50000000 1.0
O O37 1 0.50000000 0.75417994 0.50000000 1.0
O O38 1 0.25417994 0.50000000 0.00000000 1.0
O O39 1 0.24582006 0.50000000 0.50000000 1.0
| [
[
1.7027253427626268,
1.2040086363656435,
2.949206805000002
],
[
5.108176028287878,
3.612025909096925,
8.847620415
],
[
3.4054506855252518,
2.4080172727312847,
5.89841361
],
[
0,
0,
0
],
[
2.5398534346054853,
3.6321566445348856,
4.399155192... | [
[
5.108176028287878,
0,
2.949206805
],
[
1.7027253427626263,
4.816034545462565,
2.949206805
],
[
0,
0,
5.8984136099999995
]
] | [
56,
63,
40,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.348976 | 0 | 0.060104 | 216 | 216 | [
"Ba",
"Eu",
"Nb",
"O",
"Zr"
] |
mp-1218683 | mp-1218683 | Sr2TaMnO6 | # generated using pymatgen
data_Sr2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68160723
_cell_length_b 5.68160723
_cell_length_c 5.68160723
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaMnO6
_chemical_formula_sum 'Sr2 Ta1 Mn1 O6'
_cell_volume 129.68765124
_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75263000 0.75263000 0.24737000 1
O O5 1 0.24737000 0.75263000 0.24737000 1
O O6 1 0.75263000 0.24737000 0.24737000 1
O O7 1 0.24737000 0.24737000 0.75263000 1
O O8 1 0.75263000 0.24737000 0.75263000 1
O O9 1 0.24737000 0.75263000 0.75263000 1
| # generated using pymatgen
data_Sr2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03500600
_cell_length_b 8.03500600
_cell_length_c 8.03500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TaMnO6
_chemical_formula_sum 'Sr8 Ta4 Mn4 O24'
_cell_volume 518.75060512
_cell_formula_units_Z 4
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 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.75263000 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.74737000 1.0
O O18 1 0.00000000 0.24737000 0.00000000 1.0
O O19 1 0.74737000 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.25263000 1.0
O O21 1 0.00000000 0.75263000 0.00000000 1.0
O O22 1 0.75263000 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.24737000 1.0
O O24 1 0.00000000 0.74737000 0.50000000 1.0
O O25 1 0.74737000 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.75263000 1.0
O O27 1 0.00000000 0.25263000 0.50000000 1.0
O O28 1 0.25263000 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.24737000 1.0
O O30 1 0.50000000 0.24737000 0.50000000 1.0
O O31 1 0.24737000 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.75263000 1.0
O O33 1 0.50000000 0.75263000 0.50000000 1.0
O O34 1 0.25263000 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.74737000 1.0
O O36 1 0.50000000 0.74737000 0.00000000 1.0
O O37 1 0.24737000 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.25263000 1.0
O O39 1 0.50000000 0.25263000 0.00000000 1.0
| [
[
1.6401387318351137,
1.1597532193673106,
2.840803615000001
],
[
4.920416195505336,
3.479259658101936,
8.522410845000001
],
[
0,
0,
0
],
[
3.2802774636702243,
2.3195064387346234,
5.681607230000001
],
[
4.937670454964243,
3.491460261969679,
... | [
[
4.920416195505336,
0,
2.8408036150000004
],
[
1.6401387318351122,
4.6390128774692485,
2.8408036150000004
],
[
0,
0,
5.68160723
]
] | [
38,
38,
73,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.080978 | 0 | 0.024455 | 225 | 225 | [
"Mn",
"O",
"Sr",
"Ta"
] |
mp-1207251 | mp-1207251 | Rb3Bi2 | # generated using pymatgen
data_Rb3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13414056
_cell_length_b 7.13414056
_cell_length_c 9.93833568
_cell_angle_alpha 78.80141104
_cell_angle_beta 78.80141104
_cell_angle_gamma 91.92147410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Bi2
_chemical_formula_sum 'Rb6 Bi4'
_cell_volume 485.40681628
_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
Rb Rb0 1 0.66031800 0.75464600 0.52462400 1
Rb Rb1 1 0.33968200 0.24535400 0.47537600 1
Rb Rb2 1 0.24535400 0.33968200 0.97537600 1
Rb Rb3 1 0.75464600 0.66031800 0.02462400 1
Rb Rb4 1 0.83260700 0.16739300 0.75000000 1
Rb Rb5 1 0.16739300 0.83260700 0.25000000 1
Bi Bi6 1 0.30774400 0.88243900 0.84231700 1
Bi Bi7 1 0.69225600 0.11756100 0.15768300 1
Bi Bi8 1 0.11756100 0.69225600 0.65768300 1
Bi Bi9 1 0.88243900 0.30774400 0.34231700 1
| # generated using pymatgen
data_Rb3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91861200
_cell_length_b 10.25694800
_cell_length_c 9.93833568
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22310726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Bi2
_chemical_formula_sum 'Rb12 Bi8'
_cell_volume 970.81363148
_cell_formula_units_Z 4
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
Rb Rb0 1 0.70748200 0.04716400 0.47537600 1.0
Rb Rb1 1 0.29251800 0.95283600 0.52462400 1.0
Rb Rb2 1 0.29251800 0.04716400 0.02462400 1.0
Rb Rb3 1 0.70748200 0.95283600 0.97537600 1.0
Rb Rb4 1 0.50000000 0.66739300 0.25000000 1.0
Rb Rb5 1 0.50000000 0.33260700 0.75000000 1.0
Rb Rb6 1 0.20748200 0.54716400 0.47537600 1.0
Rb Rb7 1 0.79251800 0.45283600 0.52462400 1.0
Rb Rb8 1 0.79251800 0.54716400 0.02462400 1.0
Rb Rb9 1 0.20748200 0.45283600 0.97537600 1.0
Rb Rb10 1 0.00000000 0.16739300 0.25000000 1.0
Rb Rb11 1 0.00000000 0.83260700 0.75000000 1.0
Bi Bi12 1 0.59509150 0.28734750 0.15768300 1.0
Bi Bi13 1 0.40490850 0.71265250 0.84231700 1.0
Bi Bi14 1 0.40490850 0.28734750 0.34231700 1.0
Bi Bi15 1 0.59509150 0.71265250 0.65768300 1.0
Bi Bi16 1 0.09509150 0.78734750 0.15768300 1.0
Bi Bi17 1 0.90490850 0.21265250 0.84231700 1.0
Bi Bi18 1 0.90490850 0.78734750 0.34231700 1.0
Bi Bi19 1 0.09509150 0.21265250 0.65768300 1.0
| [
[
2.250067354913,
1.7123495262035944,
4.403308692618997
],
[
4.230084338216245,
5.266748129443327,
2.7639813588544753
],
[
4.939097022100684,
4.608423805781464,
7.733149198854473
],
[
1.541054671028561,
2.3706738498654585,
-0.5658591473810032
],
[
... | [
[
6.998306085117534,
0,
-1.3855228142632638
],
[
-0.5181543919882888,
6.979097655646921,
-1.3855228142632638
],
[
0,
0,
9.93833568
]
] | [
37,
37,
37,
37,
37,
37,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.304667 | 0 | 0.027855 | 15 | 15 | [
"Bi",
"Rb"
] |
mp-1228991 | mp-1228991 | As3Pd4Pb | # generated using pymatgen
data_As3Pd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93571561
_cell_length_b 7.12971981
_cell_length_c 6.27724638
_cell_angle_alpha 63.88628315
_cell_angle_beta 89.98697256
_cell_angle_gamma 106.01611089
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Pd4Pb
_chemical_formula_sum 'As3 Pd4 Pb1'
_cell_volume 150.50529158
_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
As As0 1 0.37495500 0.75000000 0.94121500 1
As As1 1 0.16615700 0.33257700 0.50250600 1
As As2 1 0.58358000 0.16742300 0.08508200 1
Pd Pd3 1 0.75101400 0.50272600 0.17819100 1
Pd Pd4 1 0.21908500 0.43768500 0.84602200 1
Pd Pd5 1 0.53140000 0.06231500 0.53370700 1
Pd Pd6 1 0.99828900 0.99727400 0.93091600 1
Pb Pb7 1 0.87551900 0.75000000 0.48236100 1
| # generated using pymatgen
data_As3Pd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93571561
_cell_length_b 6.27724638
_cell_length_c 12.18397199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As3Pd4Pb
_chemical_formula_sum 'As6 Pd8 Pb2'
_cell_volume 301.01059084
_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
As As0 1 0.50000000 0.18430400 0.00000000 1.0
As As1 1 0.50000000 0.83172450 0.20871150 1.0
As As2 1 0.00000000 0.33172450 0.29128850 1.0
As As3 1 0.00000000 0.68430400 0.50000000 1.0
As As4 1 0.00000000 0.33172450 0.70871150 1.0
As As5 1 0.50000000 0.83172450 0.79128850 1.0
Pd Pd6 1 0.00000000 0.07096500 0.12363700 1.0
Pd Pd7 1 0.50000000 0.43565450 0.15615750 1.0
Pd Pd8 1 0.00000000 0.93565450 0.34384250 1.0
Pd Pd9 1 0.00000000 0.07096500 0.87636300 1.0
Pd Pd10 1 0.50000000 0.57096500 0.62363700 1.0
Pd Pd11 1 0.00000000 0.93565450 0.65615750 1.0
Pd Pd12 1 0.50000000 0.43565450 0.84384250 1.0
Pd Pd13 1 0.50000000 0.57096500 0.37636300 1.0
Pb Pb14 1 0.00000000 0.64315800 0.00000000 1.0
Pb Pb15 1 0.50000000 0.14315800 0.50000000 1.0
| [
[
1.3717250571474269,
0.3280314759969935,
4.777708099593927
],
[
0.23325911770589397,
2.7761111018056996,
0.8161978839733872
],
[
1.4806671887445808,
5.105416380985232,
-1.967905156366418
],
[
2.1880447572804966,
4.585850459430345,
0.4981517816575195
],
... | [
[
3.782947471109806,
0,
-1.0858940066238498
],
[
-0.7945906588849274,
5.580190116475173,
-2.7629560372956936
],
[
0,
0,
7.12971981
]
] | [
33,
33,
33,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | -0.338115 | 0 | 0.003382 | 44 | 44 | [
"As",
"Pb",
"Pd"
] |
mp-1217128 | mp-1217128 | Ti4WC5 | # generated using pymatgen
data_Ti4WC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70632823
_cell_length_b 12.70632823
_cell_length_c 12.70632795
_cell_angle_alpha 13.86004929
_cell_angle_beta 13.86004929
_cell_angle_gamma 13.86004788
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4WC5
_chemical_formula_sum 'Ti4 W1 C5'
_cell_volume 102.44712782
_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
Ti Ti0 1 0.09933700 0.09933700 0.09933700 1
Ti Ti1 1 0.69974400 0.69974400 0.69974400 1
Ti Ti2 1 0.30025600 0.30025600 0.30025600 1
Ti Ti3 1 0.90066300 0.90066300 0.90066300 1
W W4 1 0.50000000 0.50000000 0.50000000 1
C C5 1 0.59996300 0.59996300 0.59996300 1
C C6 1 0.40003700 0.40003700 0.40003700 1
C C7 1 0.00000000 0.00000000 0.00000000 1
C C8 1 0.20014100 0.20014100 0.20014100 1
C C9 1 0.79985900 0.79985900 0.79985900 1
| # generated using pymatgen
data_Ti4WC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06621614
_cell_length_b 3.06621614
_cell_length_c 37.74721086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4WC5
_chemical_formula_sum 'Ti12 W3 C15'
_cell_volume 307.34137433
_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
Ti Ti0 1 0.33333333 0.66666667 0.76600367 1.0
Ti Ti1 1 0.00000000 0.00000000 0.69974400 1.0
Ti Ti2 1 0.33333333 0.66666667 0.96692267 1.0
Ti Ti3 1 0.00000000 0.00000000 0.90066300 1.0
Ti Ti4 1 0.00000000 0.00000000 0.09933700 1.0
Ti Ti5 1 0.66666667 0.33333333 0.03307733 1.0
Ti Ti6 1 0.00000000 0.00000000 0.30025600 1.0
Ti Ti7 1 0.66666667 0.33333333 0.23399633 1.0
Ti Ti8 1 0.66666667 0.33333333 0.43267033 1.0
Ti Ti9 1 0.33333333 0.66666667 0.36641067 1.0
Ti Ti10 1 0.66666667 0.33333333 0.63358933 1.0
Ti Ti11 1 0.33333333 0.66666667 0.56732967 1.0
W W12 1 0.66666667 0.33333333 0.83333333 1.0
W W13 1 0.33333333 0.66666667 0.16666667 1.0
W W14 1 1.00000000 1.00000000 0.50000000 1.0
C C15 1 0.66666667 0.33333333 0.93329633 1.0
C C16 1 0.66666667 0.33333333 0.73337033 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.33333333 0.66666667 0.86680767 1.0
C C19 1 0.00000000 0.00000000 0.79985900 1.0
C C20 1 0.33333333 0.66666667 0.26662967 1.0
C C21 1 0.33333333 0.66666667 0.06670367 1.0
C C22 1 0.66666667 0.33333333 0.33333333 1.0
C C23 1 0.00000000 0.00000000 0.20014100 1.0
C C24 1 0.66666667 0.33333333 0.13319233 1.0
C C25 1 0.00000000 0.00000000 0.59996300 1.0
C C26 1 0.00000000 0.00000000 0.40003700 1.0
C C27 1 0.33333333 0.66666667 0.66666667 1.0
C C28 1 0.66666667 0.33333333 0.53347433 1.0
C C29 1 0.33333333 0.66666667 0.46652567 1.0
| [
[
0.451311814652653,
0.2631312756212085,
8.993203954391618
],
[
3.1791048092081104,
1.8535342453294037,
11.963208688851672
],
[
1.364135017368624,
0.7953405507808934,
1.4830399664149272
],
[
4.091928011924081,
2.385743520489088,
4.453044700874976
],
[
... | [
[
3.0438153017448055,
0,
0.3699603526332983
],
[
1.4994245248319285,
2.648874796110297,
0.3699603526332983
],
[
0,
0,
12.70632795
]
] | [
22,
22,
22,
22,
74,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.653887 | 0 | 0.018645 | 166 | 166 | [
"C",
"Ti",
"W"
] |
mp-1217085 | mp-1217085 | TiMn(Ni2Sn)2 | # generated using pymatgen
data_TiMn(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42571642
_cell_length_b 7.42571642
_cell_length_c 7.42571662
_cell_angle_alpha 33.73206438
_cell_angle_beta 33.73206438
_cell_angle_gamma 33.73205701
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn(Ni2Sn)2
_chemical_formula_sum 'Ti1 Mn1 Ni4 Sn2'
_cell_volume 112.50036810
_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
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.62296500 0.62296500 0.62296500 1
Ni Ni3 1 0.12700000 0.12700000 0.12700000 1
Ni Ni4 1 0.87300000 0.87300000 0.87300000 1
Ni Ni5 1 0.37703500 0.37703500 0.37703500 1
Sn Sn6 1 0.25170200 0.25170200 0.25170200 1
Sn Sn7 1 0.74829800 0.74829800 0.74829800 1
| # generated using pymatgen
data_TiMn(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30891849
_cell_length_b 4.30891849
_cell_length_c 20.98978438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn(Ni2Sn)2
_chemical_formula_sum 'Ti3 Mn3 Ni12 Sn6'
_cell_volume 337.50107924
_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
Ti Ti0 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti1 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti2 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn5 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni6 1 0.66666667 0.33333333 0.95629833 1.0
Ni Ni7 1 0.33333333 0.66666667 0.79366667 1.0
Ni Ni8 1 0.00000000 0.00000000 0.87300000 1.0
Ni Ni9 1 0.66666667 0.33333333 0.71036833 1.0
Ni Ni10 1 0.33333333 0.66666667 0.28963167 1.0
Ni Ni11 1 0.00000000 0.00000000 0.12700000 1.0
Ni Ni12 1 0.66666667 0.33333333 0.20633333 1.0
Ni Ni13 1 0.33333333 0.66666667 0.04370167 1.0
Ni Ni14 1 0.00000000 0.00000000 0.62296500 1.0
Ni Ni15 1 0.66666667 0.33333333 0.46033333 1.0
Ni Ni16 1 0.33333333 0.66666667 0.53966667 1.0
Ni Ni17 1 0.00000000 0.00000000 0.37703500 1.0
Sn Sn18 1 0.33333333 0.66666667 0.91836867 1.0
Sn Sn19 1 0.00000000 0.00000000 0.74829800 1.0
Sn Sn20 1 0.00000000 0.00000000 0.25170200 1.0
Sn Sn21 1 0.66666667 0.33333333 0.08163133 1.0
Sn Sn22 1 0.66666667 0.33333333 0.58503533 1.0
Sn Sn23 1 0.33333333 0.66666667 0.41496467 1.0
| [
[
2.997925863317416,
1.8370110977620548,
4.963026249074844
],
[
0,
0,
0
],
[
3.735205770883068,
2.2887872370346773,
2.5311703177966214
],
[
0.7614731692826239,
0.46660081883156196,
4.91406124430501
],
[
5.234378557352209,
3.207421376692548,
... | [
[
4.123574037140736,
0,
1.2501679390748432
],
[
1.872277689494096,
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1.2501679390748432
],
[
0,
0,
7.42571662
]
] | [
22,
25,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.290963 | 0 | 0.042377 | 166 | 166 | [
"Mn",
"Ni",
"Sn",
"Ti"
] |
mp-1184008 | mp-1184008 | Cu3As | # generated using pymatgen
data_Cu3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73670300
_cell_length_b 3.73670300
_cell_length_c 3.73670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3As
_chemical_formula_sum 'Cu3 As1'
_cell_volume 52.17539458
_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
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cu3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73670300
_cell_length_b 3.73670300
_cell_length_c 3.73670300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3As
_chemical_formula_sum 'Cu3 As1'
_cell_volume 52.17539458
_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
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.144035342078578e-16,
1.8683515,
1.8683515000000002
],
[
1.8683515,
0,
1.8683515000000002
],
[
1.8683514999999997,
1.8683515,
2.288070684157156e-16
],
[
0,
0,
0
]
] | [
[
3.736703,
0,
2.288070684157156e-16
],
[
-2.288070684157156e-16,
3.736703,
2.288070684157156e-16
],
[
0,
0,
3.736703
]
] | [
29,
29,
29,
33
] | [
1,
1,
1
] | 0.04256 | 0 | 0.04256 | 221 | 221 | [
"As",
"Cu"
] |
mp-768844 | mp-768844 | Li2Mn3CrO8 | # generated using pymatgen
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91737332
_cell_length_b 5.91737332
_cell_length_c 5.91737298
_cell_angle_alpha 60.18455552
_cell_angle_beta 60.18455552
_cell_angle_gamma 60.18455013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3CrO8
_chemical_formula_sum 'Li2 Mn3 Cr1 O8'
_cell_volume 147.12388785
_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
Li Li0 1 0.12195000 0.12195000 0.12195000 1
Li Li1 1 0.87805000 0.87805000 0.87805000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.25993000 0.25993000 0.25993000 1
O O7 1 0.70805600 0.26001000 0.26001000 1
O O8 1 0.26001000 0.26001000 0.70805600 1
O O9 1 0.26001000 0.70805600 0.26001000 1
O O10 1 0.73999000 0.29194400 0.73999000 1
O O11 1 0.73999000 0.73999000 0.29194400 1
O O12 1 0.74007000 0.74007000 0.74007000 1
O O13 1 0.29194400 0.73999000 0.73999000 1
| # generated using pymatgen
data_Li2Mn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93387215
_cell_length_b 5.93387215
_cell_length_c 14.47429559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3CrO8
_chemical_formula_sum 'Li6 Mn9 Cr3 O24'
_cell_volume 441.37165542
_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
Li Li0 1 0.33333333 0.66666667 0.78861667 1.0
Li Li1 1 0.33333333 0.66666667 0.54471667 1.0
Li Li2 1 0.00000000 0.00000000 0.12195000 1.0
Li Li3 1 0.00000000 0.00000000 0.87805000 1.0
Li Li4 1 0.66666667 0.33333333 0.45528333 1.0
Li Li5 1 0.66666667 0.33333333 0.21138333 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn10 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn11 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn12 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn13 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn14 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr15 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr16 1 1.00000000 1.00000000 0.50000000 1.0
Cr Cr17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.92659667 1.0
O O19 1 0.63203067 0.81601533 0.07602533 1.0
O O20 1 0.18398467 0.36796933 0.07602533 1.0
O O21 1 0.18398467 0.81601533 0.07602533 1.0
O O22 1 0.48268200 0.51731800 0.25730800 1.0
O O23 1 0.48268200 0.96536400 0.25730800 1.0
O O24 1 0.33333333 0.66666667 0.40673667 1.0
O O25 1 0.03463600 0.51731800 0.25730800 1.0
O O26 1 0.00000000 0.00000000 0.25993000 1.0
O O27 1 0.29869733 0.14934867 0.40935867 1.0
O O28 1 0.85065133 0.70130267 0.40935867 1.0
O O29 1 0.85065133 0.14934867 0.40935867 1.0
O O30 1 0.14934867 0.85065133 0.59064133 1.0
O O31 1 0.14934867 0.29869733 0.59064133 1.0
O O32 1 0.00000000 0.00000000 0.74007000 1.0
O O33 1 0.70130267 0.85065133 0.59064133 1.0
O O34 1 0.66666667 0.33333333 0.59326333 1.0
O O35 1 0.96536400 0.48268200 0.74269200 1.0
O O36 1 0.51731800 0.03463600 0.74269200 1.0
O O37 1 0.51731800 0.48268200 0.74269200 1.0
O O38 1 0.81601533 0.18398467 0.92397467 1.0
O O39 1 0.81601533 0.63203067 0.92397467 1.0
O O40 1 0.66666667 0.33333333 0.07340333 1.0
O O41 1 0.36796933 0.18398467 0.92397467 1.0
| [
[
6.005056969490932,
4.252156454803572,
10.362484418487462
],
[
0.834026191480461,
0.5905705593796435,
1.4392175557594054
],
[
2.567049623600712,
2.4548662609386713e-17,
4.429768738561717
],
[
3.4195415804856966,
2.4213635070916073,
2.942164497123434
],
... | [
[
5.134099247201424,
0,
2.9421644971234335
],
[
1.7049839137699692,
4.842727014183215,
2.942164497123434
],
[
0,
0,
5.91737298
]
] | [
3,
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130279 | 0 | 0.021727 | 166 | 166 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1206126 | mp-1206126 | Nd(PPd)2 | # generated using pymatgen
data_Nd(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80294775
_cell_length_b 5.80294775
_cell_length_c 5.80294775
_cell_angle_alpha 137.93883231
_cell_angle_beta 137.93883231
_cell_angle_gamma 60.99669262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(PPd)2
_chemical_formula_sum 'Nd1 P2 Pd2'
_cell_volume 86.73590928
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.38725000 0.38725000 0.00000000 1
P P2 1 0.61275000 0.61275000 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_Nd(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16496400
_cell_length_b 4.16496400
_cell_length_c 10.00014800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(PPd)2
_chemical_formula_sum 'Nd2 P4 Pd4'
_cell_volume 173.47181874
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.61275000 1.0
P P3 1 0.50000000 0.50000000 0.88725000 1.0
P P4 1 0.50000000 0.50000000 0.11275000 1.0
P P5 1 0.00000000 0.00000000 0.38725000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.2829080888164508,
1.4889076851452903,
3.336765034216316
],
[
2.0299597970878773,
2.355915259064627,
-0.5231471697132403
],
[
2.7719827651095206,
0.9612057360524796,
1.4068089322524582
],
[
0.540885120794807,
2.8836172081574376,... | [
[
3.8875315872668774,
0,
-1.4946649427466216
],
[
-0.57466370136255,
3.8448229442099175,
-1.4946649427503025
],
[
0,
0,
5.80294775
]
] | [
60,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.961916 | 0 | 0 | 139 | 139 | [
"Nd",
"P",
"Pd"
] |
mp-1239219 | mp-1239219 | TaCr3(CuS4)2 | # generated using pymatgen
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97705019
_cell_length_b 6.97705019
_cell_length_c 6.98017269
_cell_angle_alpha 61.19790034
_cell_angle_beta 61.19790034
_cell_angle_gamma 61.44879862
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCr3(CuS4)2
_chemical_formula_sum 'Ta1 Cr3 Cu2 S8'
_cell_volume 247.18667592
_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
Ta Ta0 1 0.35845300 0.64154700 0.00000000 1
Cr Cr1 1 0.88397300 0.62080100 0.00110500 1
Cr Cr2 1 0.37919900 0.11602700 0.99889500 1
Cr Cr3 1 0.38006600 0.61993400 0.50000000 1
Cu Cu4 1 0.73964600 0.00677600 0.37234000 1
Cu Cu5 1 0.99322400 0.26035400 0.62766000 1
S S6 1 0.13083700 0.86326800 0.74644900 1
S S7 1 0.13684700 0.36962400 0.23177200 1
S S8 1 0.60130500 0.37659300 0.75878400 1
S S9 1 0.13743700 0.38150300 0.76089200 1
S S10 1 0.62340700 0.39869500 0.24121600 1
S S11 1 0.61849700 0.86256300 0.23910800 1
S S12 1 0.13673200 0.86916300 0.25355100 1
S S13 1 0.63037600 0.86315300 0.76822800 1
| # generated using pymatgen
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.99543001
_cell_length_b 7.12927600
_cell_length_c 6.98017269
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.08720358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCr3(CuS4)2
_chemical_formula_sum 'Ta2 Cr6 Cu4 S16'
_cell_volume 494.37335220
_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
Ta Ta0 1 0.00000000 0.64154700 0.00000000 1.0
Ta Ta1 1 0.50000000 0.14154700 0.00000000 1.0
Cr Cr2 1 0.25238700 0.36841400 0.99889500 1.0
Cr Cr3 1 0.74761300 0.36841400 0.00110500 1.0
Cr Cr4 1 0.00000000 0.61993400 0.50000000 1.0
Cr Cr5 1 0.75238700 0.86841400 0.99889500 1.0
Cr Cr6 1 0.24761300 0.86841400 0.00110500 1.0
Cr Cr7 1 0.50000000 0.11993400 0.50000000 1.0
Cu Cu8 1 0.87321100 0.13356500 0.62766000 1.0
Cu Cu9 1 0.12678900 0.13356500 0.37234000 1.0
Cu Cu10 1 0.37321100 0.63356500 0.62766000 1.0
Cu Cu11 1 0.62678900 0.63356500 0.37234000 1.0
S S12 1 0.99705250 0.86621550 0.25355100 1.0
S S13 1 0.75323550 0.61638850 0.76822800 1.0
S S14 1 0.98894900 0.38764400 0.24121600 1.0
S S15 1 0.75947000 0.62203300 0.23910800 1.0
S S16 1 0.01105100 0.38764400 0.75878400 1.0
S S17 1 0.24053000 0.62203300 0.76089200 1.0
S S18 1 0.00294750 0.86621550 0.74644900 1.0
S S19 1 0.24676450 0.61638850 0.23177200 1.0
S S20 1 0.49705250 0.36621550 0.25355100 1.0
S S21 1 0.25323550 0.11638850 0.76822800 1.0
S S22 1 0.48894900 0.88764400 0.24121600 1.0
S S23 1 0.25947000 0.12203300 0.23910800 1.0
S S24 1 0.51105100 0.88764400 0.75878400 1.0
S S25 1 0.74053000 0.12203300 0.76089200 1.0
S S26 1 0.50294750 0.36621550 0.74644900 1.0
S S27 1 0.74676450 0.11638850 0.23177200 1.0
| [
[
3.447237321451369,
3.715935347595406,
10.341616305998198
],
[
2.5454868232310655,
0.6720455875804143,
8.637133875353873
],
[
6.619614894718072,
3.595771439540011,
5.065926046642522
],
[
3.5370746222772995,
3.5907496469879994,
6.851529960998198
],
[
... | [
[
6.113912509207505,
0,
3.3614436159981977
],
[
1.9572798887508025,
5.792148272216074,
3.3614436159981973
],
[
0,
0,
6.98017269
]
] | [
73,
24,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.995685 | 0 | 0.002841 | 5 | 5 | [
"Cr",
"Cu",
"S",
"Ta"
] |
mp-1218855 | mp-1218855 | Sr2AlGa3 | # generated using pymatgen
data_Sr2AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40318966
_cell_length_b 4.40318966
_cell_length_c 9.51733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999483
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AlGa3
_chemical_formula_sum 'Sr2 Al1 Ga3'
_cell_volume 159.80141184
_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 0.00000000 0.00000000 0.75015400 1
Sr Sr1 1 0.00000000 0.00000000 0.24984600 1
Al Al2 1 0.33333300 0.66666700 0.50000000 1
Ga Ga3 1 0.33333300 0.66666700 0.00000000 1
Ga Ga4 1 0.66666700 0.33333300 0.50000000 1
Ga Ga5 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Sr2AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40318966
_cell_length_b 4.40318966
_cell_length_c 9.51733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AlGa3
_chemical_formula_sum 'Sr2 Al1 Ga3'
_cell_volume 159.80140382
_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 0.00000000 0.00000000 0.75015400 1.0
Sr Sr1 1 0.00000000 0.00000000 0.24984600 1.0
Al Al2 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga3 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga4 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga5 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
2.3778670810260003
],
[
0,
0,
7.139463918974
],
[
2.201595002042574,
1.2710913346373776,
4.758665500000001
],
[
2.201595002042574,
1.2710913346373776,
9.214206767819346e-16
],
[
-7.326881693195369e-16,
2.542182669274755,
4.758665500... | [
[
4.403190004085149,
0,
1.2473222120939588e-15
],
[
-2.2015950020425756,
3.8132740039121327,
2.696176061578861e-16
],
[
0,
0,
9.517331
]
] | [
38,
38,
13,
31,
31,
31
] | [
1,
1,
1
] | -0.433551 | 0 | 0.006924 | 187 | 187 | [
"Al",
"Ga",
"Sr"
] |
mp-998420 | mp-998420 | KCrCl3 | # generated using pymatgen
data_KCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97792000
_cell_length_b 4.97792000
_cell_length_c 4.97061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrCl3
_chemical_formula_sum 'K1 Cr1 Cl3'
_cell_volume 123.17031129
_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
K K0 1 0.00000000 0.00000000 0.99675800 1
Cr Cr1 1 0.50000000 0.50000000 0.48507000 1
Cl Cl2 1 0.50000000 0.00000000 0.48536500 1
Cl Cl3 1 0.50000000 0.50000000 0.98504200 1
Cl Cl4 1 0.00000000 0.50000000 0.48536500 1
| # generated using pymatgen
data_KCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97792000
_cell_length_b 4.97792000
_cell_length_c 4.97061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrCl3
_chemical_formula_sum 'K1 Cr1 Cl3'
_cell_volume 123.17031129
_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
K K0 1 0.00000000 0.00000000 0.99675800 1.0
Cr Cr1 1 0.50000000 0.50000000 0.48507000 1.0
Cl Cl2 1 0.00000000 0.50000000 0.48536500 1.0
Cl Cl3 1 0.50000000 0.50000000 0.98504200 1.0
Cl Cl4 1 0.50000000 0.00000000 0.48536500 1.0
| [
[
4.954501262928,
0,
3.033757056508147e-16
],
[
2.4110967031199997,
2.48896,
2.4889600000000005
],
[
2.4125630348399993,
2.48896,
3.001317247781913e-16
],
[
4.896265525872,
2.48896,
2.4889600000000005
],
[
2.412563034839999,
4.97792,
2.4889... | [
[
4.970616,
0,
3.0436244870953097e-16
],
[
-3.048096897205796e-16,
4.97792,
3.048096897205796e-16
],
[
0,
0,
4.97792
]
] | [
19,
24,
17,
17,
17
] | [
1,
1,
1
] | -1.730836 | 0 | 0.022692 | 99 | 99 | [
"Cl",
"Cr",
"K"
] |
mp-1228828 | mp-1228828 | AsHPbO4 | # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88009700
_cell_length_b 4.98869000
_cell_length_c 5.95498497
_cell_angle_alpha 84.52108128
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsHPbO4
_chemical_formula_sum 'As2 H2 Pb2 O8'
_cell_volume 203.45720899
_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
As As0 1 0.79424400 0.50654900 0.25752300 1
As As1 1 0.20575600 0.50654900 0.75752300 1
H H2 1 0.52474200 0.48094800 0.01151000 1
H H3 1 0.47525800 0.48094800 0.51151000 1
Pb Pb4 1 0.19836000 0.99680400 0.24461400 1
Pb Pb5 1 0.80164000 0.99680400 0.74461400 1
O O6 1 0.93078100 0.24766100 0.38766300 1
O O7 1 0.93235100 0.75004900 0.10623800 1
O O8 1 0.06764900 0.75004900 0.60623800 1
O O9 1 0.06921900 0.24766100 0.88766300 1
O O10 1 0.64857200 0.36088800 0.05688100 1
O O11 1 0.64528200 0.64110100 0.44757000 1
O O12 1 0.35471800 0.64110100 0.94757000 1
O O13 1 0.35142800 0.36088800 0.55688100 1
| # generated using pymatgen
data_AsHPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98869000
_cell_length_b 6.88009700
_cell_length_c 5.95498497
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.47891872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsHPbO4
_chemical_formula_sum 'As2 H2 Pb2 O8'
_cell_volume 203.45720910
_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
As As0 1 0.49345100 0.20575600 0.25752300 1.0
As As1 1 0.49345100 0.79424400 0.75752300 1.0
H H2 1 0.51905200 0.47525800 0.01151000 1.0
H H3 1 0.51905200 0.52474200 0.51151000 1.0
Pb Pb4 1 0.00319600 0.80164000 0.24461400 1.0
Pb Pb5 1 0.00319600 0.19836000 0.74461400 1.0
O O6 1 0.75233900 0.06921900 0.38766300 1.0
O O7 1 0.24995100 0.06764900 0.10623800 1.0
O O8 1 0.24995100 0.93235100 0.60623800 1.0
O O9 1 0.75233900 0.93078100 0.88766300 1.0
O O10 1 0.63911200 0.35142800 0.05688100 1.0
O O11 1 0.35889900 0.35471800 0.44757000 1.0
O O12 1 0.35889900 0.64528200 0.94757000 1.0
O O13 1 0.63911200 0.64857200 0.55688100 1.0
| [
[
2.3152518992227042,
1.5265394322897836,
1.4156212383320006
],
[
2.0309623989308956,
4.490428933984358,
5.464475761668001
],
[
2.582845177583283,
0.06822873632900911,
3.269821140026001
],
[
2.298555677291474,
3.032118238023583,
3.6102758599740006
],
[... | [
[
4.98869,
0,
3.054691620219205e-16
],
[
-0.5685790005836177,
5.927779003389148,
3.6463766412405484e-16
],
[
0,
0,
6.880097
]
] | [
33,
33,
1,
1,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.648188 | 3.1449 | 0 | 7 | 7 | [
"As",
"H",
"O",
"Pb"
] |
mp-759541 | mp-759541 | Ba(PdO2)2 | # generated using pymatgen
data_Ba(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90436600
_cell_length_b 6.90436600
_cell_length_c 6.90436600
_cell_angle_alpha 124.99145686
_cell_angle_beta 124.99145686
_cell_angle_gamma 81.55218356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PdO2)2
_chemical_formula_sum 'Ba2 Pd4 O8'
_cell_volume 212.62601216
_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
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.87500000 0.62500000 0.25000000 1
Pd Pd3 1 0.37500000 0.12500000 0.75000000 1
Pd Pd4 1 0.37500000 0.62500000 0.25000000 1
Pd Pd5 1 0.37500000 0.62500000 0.75000000 1
O O6 1 0.35554200 0.44352700 0.38518500 1
O O7 1 0.19352700 0.30834200 0.58798600 1
O O8 1 0.72035600 0.60554200 0.41201400 1
O O9 1 0.69165800 0.27964400 0.88518500 1
O O10 1 0.05834200 0.97035600 0.61481500 1
O O11 1 0.02964400 0.64445800 0.08798600 1
O O12 1 0.55647300 0.94165800 0.91201400 1
O O13 1 0.39445800 0.80647300 0.11481500 1
| # generated using pymatgen
data_Ba(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37707600
_cell_length_b 6.37707600
_cell_length_c 10.45690599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PdO2)2
_chemical_formula_sum 'Ba4 Pd8 O16'
_cell_volume 425.25202341
_cell_formula_units_Z 4
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
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd4 1 0.75000000 0.00000000 0.37500000 1.0
Pd Pd5 1 0.00000000 0.75000000 0.62500000 1.0
Pd Pd6 1 0.00000000 0.25000000 0.62500000 1.0
Pd Pd7 1 0.25000000 0.00000000 0.37500000 1.0
Pd Pd8 1 0.25000000 0.50000000 0.87500000 1.0
Pd Pd9 1 0.50000000 0.25000000 0.12500000 1.0
Pd Pd10 1 0.50000000 0.75000000 0.12500000 1.0
Pd Pd11 1 0.75000000 0.50000000 0.87500000 1.0
O O12 1 0.14860000 0.26341500 0.45694200 1.0
O O13 1 0.73658500 0.64860000 0.70694200 1.0
O O14 1 0.26341500 0.35140000 0.70694200 1.0
O O15 1 0.64860000 0.26341500 0.29305800 1.0
O O16 1 0.85140000 0.73658500 0.45694200 1.0
O O17 1 0.73658500 0.14860000 0.54305800 1.0
O O18 1 0.26341500 0.85140000 0.54305800 1.0
O O19 1 0.35140000 0.73658500 0.29305800 1.0
O O20 1 0.64860000 0.76341500 0.95694200 1.0
O O21 1 0.23658500 0.14860000 0.20694200 1.0
O O22 1 0.76341500 0.85140000 0.20694200 1.0
O O23 1 0.14860000 0.76341500 0.79305800 1.0
O O24 1 0.35140000 0.23658500 0.95694200 1.0
O O25 1 0.23658500 0.64860000 0.04305800 1.0
O O26 1 0.76341500 0.35140000 0.04305800 1.0
O O27 1 0.85140000 0.23658500 0.79305800 1.0
| [
[
3.858896096771394,
1.3611279011213677,
0.5071552992452095
],
[
0,
0,
0
],
[
3.990924294927004,
3.402819752803419,
-2.691450051094508
],
[
1.1627663214262633,
3.4028197528034196,
2.233246799301726
],
[
1.929448048385697,
0.6805639505606839,
... | [
[
5.656315947001481,
0,
-2.9450277007924686
],
[
-1.5333634539188674,
5.444511604485472,
-2.9450277006417567
],
[
0,
0,
6.904366
]
] | [
56,
56,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.518478 | 0 | 0 | 88 | 88 | [
"Ba",
"Pd",
"O"
] |
mp-1638841 | mp-1638841 | CaLaVCrO6 | # generated using pymatgen
data_CaLaVCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45520451
_cell_length_b 5.52810852
_cell_length_c 7.81994610
_cell_angle_alpha 90.03894040
_cell_angle_beta 90.35038841
_cell_angle_gamma 90.03047964
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaVCrO6
_chemical_formula_sum 'Ca2 La2 V2 Cr2 O12'
_cell_volume 235.82132345
_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
Ca Ca0 1 0.49085500 0.45791000 0.75045100 1
Ca Ca1 1 0.99114500 0.04202100 0.25040200 1
La La2 1 0.00538300 0.96677300 0.74901500 1
La La3 1 0.50567500 0.53345700 0.24888500 1
V V4 1 0.00018300 0.49916200 0.50080600 1
V V5 1 0.50034100 0.00101900 0.00069500 1
Cr Cr6 1 0.50052100 0.99955400 0.49917000 1
Cr Cr7 1 0.00018700 0.50051500 0.99923000 1
O O8 1 0.07379000 0.47786800 0.25179600 1
O O9 1 0.57429900 0.02306100 0.75198500 1
O O10 1 0.22569900 0.21132300 0.96333000 1
O O11 1 0.72588700 0.28940500 0.46392400 1
O O12 1 0.21505500 0.21581700 0.54221800 1
O O13 1 0.71444400 0.28428000 0.04316500 1
O O14 1 0.29121000 0.71394000 0.95437700 1
O O15 1 0.79056500 0.78613400 0.45531300 1
O O16 1 0.27905600 0.70463700 0.53911200 1
O O17 1 0.77914500 0.79451200 0.03967600 1
O O18 1 0.41795600 0.97957600 0.24803200 1
O O19 1 0.91859600 0.51903600 0.74841900 1
| # generated using pymatgen
data_CaLaVCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45520451
_cell_length_b 5.52810852
_cell_length_c 9.50731588
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.66381286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaVCrO6
_chemical_formula_sum 'Ca2 La2 V2 Cr2 O12'
_cell_volume 235.82141177
_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
Ca Ca0 1 0.25959600 0.70794450 0.75045100 1.0
Ca Ca1 1 0.25959600 0.29205550 0.25045100 1.0
La La2 1 0.74363200 0.21680750 0.74901500 1.0
La La3 1 0.74363200 0.78319250 0.24901500 1.0
V V4 1 0.50062300 0.74919650 0.50080600 1.0
V V5 1 0.50062300 0.25080350 0.00080600 1.0
Cr Cr6 1 0.99864900 0.24958850 0.49917000 1.0
Cr Cr7 1 0.99864900 0.75041150 0.99917000 1.0
O O8 1 0.17800600 0.72790250 0.25179600 1.0
O O9 1 0.17800600 0.27209750 0.75179600 1.0
O O10 1 0.73763100 0.46135750 0.96333000 1.0
O O11 1 0.73763100 0.53864250 0.46333000 1.0
O O12 1 0.32716300 0.46585150 0.54221800 1.0
O O13 1 0.32716300 0.53414850 0.04221800 1.0
O O14 1 0.66316700 0.96397450 0.95437700 1.0
O O15 1 0.66316700 0.03602550 0.45437700 1.0
O O16 1 0.26005600 0.95467150 0.53911200 1.0
O O17 1 0.26005600 0.04532850 0.03911200 1.0
O O18 1 0.83007600 0.22961050 0.24803200 1.0
O O19 1 0.83007600 0.77038950 0.74803200 1.0
| [
[
2.7787953261468896,
2.531375223949449,
1.936194704759004
],
[
0.048429475327757765,
0.23229656108313818,
5.861678425144282
],
[
5.428603026272298,
5.344424055782317,
1.9331403073578206
],
[
2.6981746147605032,
2.9490070818335505,
5.859192034883581
],
... | [
[
5.455102502081172,
0,
-0.03336072109642174
],
[
0.0029638198003351652,
5.528106448755103,
0.0037571133907133908
],
[
0,
0,
7.8199461
]
] | [
20,
20,
57,
57,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.060738 | 1.2528 | 0.009411 | 7 | 7 | [
"Ca",
"Cr",
"La",
"O",
"V"
] |
mp-1025283 | mp-1025283 | PrIn5Rh | # generated using pymatgen
data_PrIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71693900
_cell_length_b 4.71693900
_cell_length_c 7.65189500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIn5Rh
_chemical_formula_sum 'Pr1 In5 Rh1'
_cell_volume 170.25094133
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.30435000 1
In In2 1 0.00000000 0.50000000 0.69565000 1
In In3 1 0.50000000 0.00000000 0.30435000 1
In In4 1 0.50000000 0.00000000 0.69565000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_PrIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71693900
_cell_length_b 4.71693900
_cell_length_c 7.65189500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrIn5Rh
_chemical_formula_sum 'Pr1 In5 Rh1'
_cell_volume 170.25094133
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.30435000 1.0
In In2 1 0.00000000 0.50000000 0.69565000 1.0
In In3 1 0.50000000 0.00000000 0.30435000 1.0
In In4 1 0.50000000 0.00000000 0.69565000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
-1.4441460620308294e-16,
2.3584695,
2.32885424325
],
[
-1.4441460620308294e-16,
2.3584695,
5.32304075675
],
[
2.3584695,
0,
2.32885424325
],
[
2.3584695,
0,
5.32304075675
],
[
2.3584695,
2.3584695,
2.888292124... | [
[
4.716939,
0,
2.888292124061659e-16
],
[
-2.888292124061659e-16,
4.716939,
2.888292124061659e-16
],
[
0,
0,
7.651895
]
] | [
59,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.444473 | 0 | 0 | 123 | 123 | [
"In",
"Pr",
"Rh"
] |
mp-2156 | mp-2156 | TiS2 | # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41699794
_cell_length_b 3.41699794
_cell_length_c 6.41899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999878
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 64.90630775
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.33333300 0.66666700 0.22096300 1
S S2 1 0.66666700 0.33333300 0.77903700 1
| # generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41699794
_cell_length_b 3.41699794
_cell_length_c 6.41899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 64.90630707
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.33333333 0.66666667 0.22096300 1.0
S S2 1 0.66666667 0.33333333 0.77903700 1.0
| [
[
0,
0,
0
],
[
1.7084990015052222,
0.9864023341765155,
5.000632270704001
],
[
3.916497495570606e-16,
1.972804668353031,
1.4183597292960013
]
] | [
[
3.4169980030104443,
0,
9.67956754962057e-16
],
[
-1.7084990015052217,
2.959207002529546,
2.0923077949570497e-16
],
[
0,
0,
6.418992
]
] | [
22,
16,
16
] | [
1,
1,
1
] | -1.608146 | 0 | 0 | 164 | 164 | [
"Ti",
"S"
] |
mp-11359 | mp-11359 | Ga2Cu | # generated using pymatgen
data_Ga2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83953700
_cell_length_b 2.83953700
_cell_length_c 5.89699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Cu
_chemical_formula_sum 'Ga2 Cu1'
_cell_volume 47.54725567
_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
Ga Ga0 1 0.50000000 0.50000000 0.28442200 1
Ga Ga1 1 0.50000000 0.50000000 0.71557800 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ga2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83953700
_cell_length_b 2.83953700
_cell_length_c 5.89699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Cu
_chemical_formula_sum 'Ga2 Cu1'
_cell_volume 47.54725567
_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
Ga Ga0 1 0.50000000 0.50000000 0.28442200 1.0
Ga Ga1 1 0.50000000 0.50000000 0.71557800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.4197685,
1.4197685,
1.6772336897800002
],
[
1.4197685,
1.4197685,
4.21975631022
],
[
0,
0,
0
]
] | [
[
2.839537,
0,
1.738714949055239e-16
],
[
-1.738714949055239e-16,
2.839537,
1.738714949055239e-16
],
[
0,
0,
5.89699
]
] | [
31,
31,
29
] | [
1,
1,
1
] | -0.084178 | 0 | 0 | 123 | 123 | [
"Ga",
"Cu"
] |
mp-980191 | mp-980191 | BaSrYb2 | # generated using pymatgen
data_BaSrYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53101218
_cell_length_b 6.53101218
_cell_length_c 6.53101218
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrYb2
_chemical_formula_sum 'Ba1 Sr1 Yb2'
_cell_volume 196.98197302
_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
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_BaSrYb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23624600
_cell_length_b 9.23624600
_cell_length_c 9.23624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrYb2
_chemical_formula_sum 'Ba4 Sr4 Yb8'
_cell_volume 787.92789231
_cell_formula_units_Z 4
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
Ba Ba0 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr5 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr7 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb8 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb9 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb10 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb11 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb12 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb13 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb14 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
3.7706816402037253,
2.6662745574836673,
6.531012180000002
],
[
0,
0,
0
],
[
5.656022460305586,
3.9994118362255007,
9.796518270000002
],
[
1.8853408201018624,
1.3331372787418347,
3.265506090000003
]
] | [
[
5.656022460305587,
0,
3.265506090000001
],
[
1.885340820101861,
5.3325491149673345,
3.265506090000001
],
[
0,
0,
6.53101218
]
] | [
56,
38,
70,
70
] | [
1,
1,
1
] | 0.031995 | 0 | 0.033883 | 225 | 225 | [
"Ba",
"Sr",
"Yb"
] |
mp-625359 | mp-625359 | NdHO2 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85262900
_cell_length_b 4.35718200
_cell_length_c 6.29332410
_cell_angle_alpha 73.52058090
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 101.30389220
_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
Nd Nd0 1 0.23829100 0.32954100 0.30746300 1
Nd Nd1 1 0.73829100 0.67045900 0.69253700 1
H H2 1 0.60470900 0.04459000 0.02831700 1
H H3 1 0.10470900 0.95541000 0.97168300 1
O O4 1 0.74027900 0.24325300 0.53273200 1
O O5 1 0.24027900 0.75674700 0.46726800 1
O O6 1 0.73733300 0.23132300 0.04500600 1
O O7 1 0.23733300 0.76867700 0.95499400 1
| # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35718200
_cell_length_b 3.85262900
_cell_length_c 6.29332410
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.47941910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 101.30389217
_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
Nd Nd0 1 0.32954100 0.26170900 0.69253700 1.0
Nd Nd1 1 0.67045900 0.76170900 0.30746300 1.0
H H2 1 0.04459000 0.89529100 0.97168300 1.0
H H3 1 0.95541000 0.39529100 0.02831700 1.0
O O4 1 0.24325300 0.75972100 0.46726800 1.0
O O5 1 0.75674700 0.25972100 0.53273200 1.0
O O6 1 0.23132300 0.76266700 0.95499400 1.0
O O7 1 0.76867700 0.26266700 0.04500600 1.0
| [
[
2.934582182961,
2.80130933882108,
1.1062730946626047
],
[
1.0082676829609998,
1.3768869995397741,
3.95104520469083
],
[
1.5229095700389996,
3.9918905636333433,
-1.002684243456035
],
[
3.4492240700389996,
0.18630577472751056,
6.060002542809471
],
[
... | [
[
3.852629,
0,
2.359054886576134e-16
],
[
-2.5584073859914055e-16,
4.178196338360854,
-1.2360058006465653
],
[
0,
0,
6.2933241
]
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.890014 | 4.1681 | 0 | 4 | 4 | [
"H",
"Nd",
"O"
] |
mp-1179251 | mp-1179251 | Sr2CaMoO6 | # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89186300
_cell_length_b 5.95305900
_cell_length_c 8.35322900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 292.98623320
_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 0.00000000 0.51932300 0.25435600 1
Sr Sr1 1 0.50000000 0.98986900 0.24858800 1
Sr Sr2 1 0.00000000 0.51932300 0.74564400 1
Sr Sr3 1 0.50000000 0.98986900 0.75141200 1
Ca Ca4 1 0.50000000 0.47327900 0.00000000 1
Ca Ca5 1 0.00000000 0.99748300 0.50000000 1
Mo Mo6 1 0.00000000 0.97068900 0.00000000 1
Mo Mo7 1 0.50000000 0.49044300 0.50000000 1
O O8 1 0.50000000 0.48205600 0.73183200 1
O O9 1 0.26462100 0.26372300 0.50000000 1
O O10 1 0.00000000 0.95887200 0.23232100 1
O O11 1 0.00000000 0.95887200 0.76767900 1
O O12 1 0.73537900 0.26372300 0.50000000 1
O O13 1 0.22187500 0.72329200 0.00000000 1
O O14 1 0.73030800 0.72561300 0.50000000 1
O O15 1 0.77812500 0.72329200 0.00000000 1
O O16 1 0.75451300 0.18130400 0.00000000 1
O O17 1 0.26969200 0.72561300 0.50000000 1
O O18 1 0.50000000 0.48205600 0.26816800 1
O O19 1 0.24548700 0.18130400 0.00000000 1
| # generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89186300
_cell_length_b 5.95305900
_cell_length_c 8.35322900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 292.98623320
_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 0.00000000 0.48067700 0.25435600 1.0
Sr Sr1 1 0.50000000 0.01013100 0.24858800 1.0
Sr Sr2 1 0.00000000 0.48067700 0.74564400 1.0
Sr Sr3 1 0.50000000 0.01013100 0.75141200 1.0
Ca Ca4 1 0.50000000 0.52672100 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00251700 0.50000000 1.0
Mo Mo6 1 0.00000000 0.02931100 0.00000000 1.0
Mo Mo7 1 0.50000000 0.50955700 0.50000000 1.0
O O8 1 0.50000000 0.51794400 0.73183200 1.0
O O9 1 0.26462100 0.73627700 0.50000000 1.0
O O10 1 0.00000000 0.04112800 0.23232100 1.0
O O11 1 0.00000000 0.04112800 0.76767900 1.0
O O12 1 0.73537900 0.73627700 0.50000000 1.0
O O13 1 0.22187500 0.27670800 0.00000000 1.0
O O14 1 0.73030800 0.27438700 0.50000000 1.0
O O15 1 0.77812500 0.27670800 0.00000000 1.0
O O16 1 0.75451300 0.81869600 0.00000000 1.0
O O17 1 0.26969200 0.27438700 0.50000000 1.0
O O18 1 0.50000000 0.51794400 0.26816800 1.0
O O19 1 0.24548700 0.81869600 0.00000000 1.0
| [
[
-1.8930348102773383e-16,
3.091560459057,
2.1246939155240008
],
[
2.9459314999999995,
5.892748559270999,
2.076512490652001
],
[
-1.8930348102773383e-16,
3.091560459057,
6.228535084476
],
[
2.9459314999999995,
5.892748559270999,
6.276716509348001
],
[
... | [
[
5.891863,
0,
3.607725581982361e-16
],
[
-3.6451973247426716e-16,
5.953059,
3.6451973247426716e-16
],
[
0,
0,
8.353229
]
] | [
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.848483 | 2.1629 | 0.071598 | 25 | 25 | [
"Ca",
"Mo",
"O",
"Sr"
] |
mp-10381 | mp-10381 | K2CuSb | # generated using pymatgen
data_K2CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63151837
_cell_length_b 6.63151837
_cell_length_c 6.25840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.19837399
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuSb
_chemical_formula_sum 'K4 Cu2 Sb2'
_cell_volume 264.29998140
_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
K K0 1 0.98519300 0.32419600 0.75000000 1
K K1 1 0.01480700 0.67580400 0.25000000 1
K K2 1 0.67580400 0.01480700 0.25000000 1
K K3 1 0.32419600 0.98519300 0.75000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.74944000 0.74944000 0.75000000 1
Sb Sb7 1 0.25056000 0.25056000 0.25000000 1
| # generated using pymatgen
data_K2CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96354601
_cell_length_b 10.60613401
_cell_length_c 6.25840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuSb
_chemical_formula_sum 'K8 Cu4 Sb4'
_cell_volume 528.59996354
_cell_formula_units_Z 4
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
K K0 1 0.65469450 0.33049850 0.75000000 1.0
K K1 1 0.34530550 0.66950150 0.25000000 1.0
K K2 1 0.34530550 0.33049850 0.25000000 1.0
K K3 1 0.65469450 0.66950150 0.75000000 1.0
K K4 1 0.15469450 0.83049850 0.75000000 1.0
K K5 1 0.84530550 0.16950150 0.25000000 1.0
K K6 1 0.84530550 0.83049850 0.25000000 1.0
K K7 1 0.15469450 0.16950150 0.75000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.74944000 0.00000000 0.75000000 1.0
Sb Sb13 1 0.25056000 0.00000000 0.25000000 1.0
Sb Sb14 1 0.24944000 0.50000000 0.75000000 1.0
Sb Sb15 1 0.75056000 0.50000000 0.25000000 1.0
| [
[
1.5646007499999999,
2.0645636797900284,
5.933577816683148
],
[
4.69380225,
4.303694040200434,
-1.1520133659550142
],
[
4.69380225,
0.09429479205989878,
4.454214372836823
],
[
1.5646007499999997,
6.2739629279305635,
0.32735007789131126
],
[
3.1292... | [
[
6.258403,
0,
3.832166600862097e-16
],
[
-3.899433216465871e-16,
6.368257719990463,
-1.8499539192718673
],
[
0,
0,
6.63151837
]
] | [
19,
19,
19,
19,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.360942 | 1.5353 | 0 | 63 | 63 | [
"K",
"Cu",
"Sb"
] |
mp-1226329 | mp-1226329 | Cr3Fe3SiAs2 | # generated using pymatgen
data_Cr3Fe3SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02513527
_cell_length_b 6.02513527
_cell_length_c 3.61118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Fe3SiAs2
_chemical_formula_sum 'Cr3 Fe3 Si1 As2'
_cell_volume 113.53084966
_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 0.40947100 0.40947100 0.50000000 1
Cr Cr1 1 0.59052900 0.00000000 0.50000000 1
Cr Cr2 1 0.00000000 0.59052900 0.50000000 1
Fe Fe3 1 0.75719900 0.75719900 0.00000000 1
Fe Fe4 1 0.24280100 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.24280100 0.00000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
As As7 1 0.66666700 0.33333300 0.00000000 1
As As8 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_Cr3Fe3SiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02513527
_cell_length_b 6.02513527
_cell_length_c 3.61118400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Fe3SiAs2
_chemical_formula_sum 'Cr3 Fe3 Si1 As2'
_cell_volume 113.53084037
_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 0.40947100 0.40947100 0.50000000 1.0
Cr Cr1 1 0.59052900 0.00000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.59052900 0.50000000 1.0
Fe Fe3 1 0.75719900 0.75719900 0.00000000 1.0
Fe Fe4 1 0.24280100 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.24280100 0.00000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.66666667 0.33333333 0.00000000 1.0
As As8 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
1.8055920000000012,
3.0813334479269074,
4.2461262889869635
],
[
1.805592000000001,
2.1365871756612784,
1.2335587852388668
],
[
1.805592000000002,
5.217920623588186,
0.5454487459414908
],
[
3.6111840000000006,
1.2669163453278354,
-0.7314546103560468
],
... | [
[
3.611184,
0,
2.211212463366068e-16
],
[
1.9977167572955117e-15,
5.217920623588186,
-3.012568359916339
],
[
0,
0,
6.02513527
]
] | [
24,
24,
24,
26,
26,
26,
14,
33,
33
] | [
1,
1,
1
] | -0.174521 | 0 | 0.05931 | 189 | 189 | [
"As",
"Cr",
"Fe",
"Si"
] |
mp-1095607 | mp-1095607 | YGePt | # generated using pymatgen
data_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39278900
_cell_length_b 7.09122900
_cell_length_c 7.69359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePt
_chemical_formula_sum 'Y4 Ge4 Pt4'
_cell_volume 239.65770726
_cell_formula_units_Z 4
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
Y Y0 1 0.25000000 0.49839500 0.70207600 1
Y Y1 1 0.25000000 0.99839500 0.79792400 1
Y Y2 1 0.75000000 0.50160500 0.29792400 1
Y Y3 1 0.75000000 0.00160500 0.20207600 1
Ge Ge4 1 0.25000000 0.81210700 0.40911200 1
Ge Ge5 1 0.25000000 0.31210700 0.09088800 1
Ge Ge6 1 0.75000000 0.18789300 0.59088800 1
Ge Ge7 1 0.75000000 0.68789300 0.90911200 1
Pt Pt8 1 0.25000000 0.20345000 0.41648500 1
Pt Pt9 1 0.25000000 0.70345000 0.08351500 1
Pt Pt10 1 0.75000000 0.79655000 0.58351500 1
Pt Pt11 1 0.75000000 0.29655000 0.91648500 1
| # generated using pymatgen
data_YGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39278900
_cell_length_b 7.09122900
_cell_length_c 7.69359900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePt
_chemical_formula_sum 'Y4 Ge4 Pt4'
_cell_volume 239.65770726
_cell_formula_units_Z 4
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
Y Y0 1 0.25000000 0.49839500 0.29792400 1.0
Y Y1 1 0.25000000 0.99839500 0.20207600 1.0
Y Y2 1 0.75000000 0.50160500 0.70207600 1.0
Y Y3 1 0.75000000 0.00160500 0.79792400 1.0
Ge Ge4 1 0.25000000 0.81210700 0.59088800 1.0
Ge Ge5 1 0.25000000 0.31210700 0.90911200 1.0
Ge Ge6 1 0.75000000 0.18789300 0.40911200 1.0
Ge Ge7 1 0.75000000 0.68789300 0.09088800 1.0
Pt Pt8 1 0.25000000 0.20345000 0.58351500 1.0
Pt Pt9 1 0.25000000 0.70345000 0.91648500 1.0
Pt Pt10 1 0.75000000 0.79655000 0.41648500 1.0
Pt Pt11 1 0.75000000 0.29655000 0.08351500 1.0
| [
[
1.0981972499999997,
3.534233077455,
5.401491211524
],
[
1.0981972499999995,
7.079847577455,
6.138907288476
],
[
3.2945917499999995,
3.556995922545,
2.2921077884760006
],
[
3.2945917499999995,
0.011381422545,
1.5546917115240002
],
[
1.098197249999... | [
[
4.392789,
0,
2.689807494089851e-16
],
[
-4.342125448435443e-16,
7.091229,
4.342125448435443e-16
],
[
0,
0,
7.693599
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.136575 | 0 | 0 | 62 | 62 | [
"Ge",
"Pt",
"Y"
] |
mp-1189397 | mp-1189397 | Pr(FeAs3)4 | # generated using pymatgen
data_Pr(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25921719
_cell_length_b 7.25921719
_cell_length_c 7.25921719
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(FeAs3)4
_chemical_formula_sum 'Pr1 Fe4 As12'
_cell_volume 294.47435599
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
As As5 1 0.34268100 0.18598800 0.84330700 1
As As6 1 0.65731900 0.81401200 0.15669300 1
As As7 1 0.65731900 0.50062600 0.84330700 1
As As8 1 0.34268100 0.49937400 0.15669300 1
As As9 1 0.18598800 0.84330700 0.34268100 1
As As10 1 0.81401200 0.15669300 0.65731900 1
As As11 1 0.50062600 0.84330700 0.65731900 1
As As12 1 0.49937400 0.15669300 0.34268100 1
As As13 1 0.84330700 0.34268100 0.18598800 1
As As14 1 0.15669300 0.65731900 0.81401200 1
As As15 1 0.84330700 0.65731900 0.50062600 1
As As16 1 0.15669300 0.34268100 0.49937400 1
| # generated using pymatgen
data_Pr(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38222200
_cell_length_b 8.38222200
_cell_length_c 8.38222200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(FeAs3)4
_chemical_formula_sum 'Pr2 Fe8 As24'
_cell_volume 588.94871156
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
As As10 1 0.50000000 0.84268100 0.34330700 1.0
As As11 1 0.00000000 0.65731900 0.15669300 1.0
As As12 1 0.50000000 0.15731900 0.34330700 1.0
As As13 1 0.00000000 0.34268100 0.15669300 1.0
As As14 1 0.84268100 0.34330700 0.50000000 1.0
As As15 1 0.65731900 0.15669300 0.00000000 1.0
As As16 1 0.15731900 0.34330700 0.50000000 1.0
As As17 1 0.34268100 0.15669300 0.00000000 1.0
As As18 1 0.34330700 0.50000000 0.84268100 1.0
As As19 1 0.15669300 0.00000000 0.65731900 1.0
As As20 1 0.34330700 0.50000000 0.15731900 1.0
As As21 1 0.15669300 0.00000000 0.34268100 1.0
As As22 1 0.00000000 0.34268100 0.84330700 1.0
As As23 1 0.50000000 0.15731900 0.65669300 1.0
As As24 1 0.00000000 0.65731900 0.84330700 1.0
As As25 1 0.50000000 0.84268100 0.65669300 1.0
As As26 1 0.34268100 0.84330700 0.00000000 1.0
As As27 1 0.15731900 0.65669300 0.50000000 1.0
As As28 1 0.65731900 0.84330700 0.00000000 1.0
As As29 1 0.84268100 0.65669300 0.50000000 1.0
As As30 1 0.84330700 0.00000000 0.34268100 1.0
As As31 1 0.65669300 0.50000000 0.15731900 1.0
As As32 1 0.84330700 0.00000000 0.65731900 1.0
As As33 1 0.65669300 0.50000000 0.84268100 1.0
| [
[
0,
0,
0
],
[
1.7110139007168772,
2.963563007841266,
1.2098695313984575
],
[
3.4220278014337535,
5.927126015682531,
-1.209869532203086
],
[
5.1330417021506305,
2.9635630078412656,
3.6296085941953717
],
[
3.4220278014337535,
4.2279390326541123e... | [
[
6.844055602867508,
0,
-2.419739064406171
],
[
-3.4220278014337544,
5.927126015682531,
-2.419739062796915
],
[
0,
0,
7.25921719
]
] | [
59,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.374435 | 0 | 0 | 204 | 204 | [
"As",
"Fe",
"Pr"
] |
mp-19712 | mp-19712 | PrAgPb | # generated using pymatgen
data_PrAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92305192
_cell_length_b 4.92305192
_cell_length_c 7.78263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgPb
_chemical_formula_sum 'Pr2 Ag2 Pb2'
_cell_volume 163.35254596
_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
Pr Pr0 1 0.00000000 0.00000000 0.99319700 1
Pr Pr1 1 0.00000000 0.00000000 0.49319700 1
Ag Ag2 1 0.66666700 0.33333300 0.30059700 1
Ag Ag3 1 0.33333300 0.66666700 0.80059700 1
Pb Pb4 1 0.33333300 0.66666700 0.21340600 1
Pb Pb5 1 0.66666700 0.33333300 0.71340600 1
| # generated using pymatgen
data_PrAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92305192
_cell_length_b 4.92305192
_cell_length_c 7.78263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgPb
_chemical_formula_sum 'Pr2 Ag2 Pb2'
_cell_volume 163.35254433
_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
Pr Pr0 1 0.00000000 0.00000000 0.99319700 1.0
Pr Pr1 1 0.00000000 0.00000000 0.49319700 1.0
Ag Ag2 1 0.66666667 0.33333333 0.30059700 1.0
Ag Ag3 1 0.33333333 0.66666667 0.80059700 1.0
Pb Pb4 1 0.33333333 0.66666667 0.21340600 1.0
Pb Pb5 1 0.66666667 0.33333333 0.71340600 1.0
| [
[
0,
0,
0.05294523869300003
],
[
0,
0,
3.944260738693
],
[
-2.5620439115956213e-16,
2.8423253352074576,
5.443195469293001
],
[
2.4615260016706664,
1.4211626676037283,
1.5518799692930019
],
[
2.4615260016706664,
1.4211626676037283,
6.1217708... | [
[
4.923052003341332,
0,
1.3945871310037064e-15
],
[
-2.4615260016706664,
4.263488002811186,
3.014499887932116e-16
],
[
0,
0,
7.782631
]
] | [
59,
59,
47,
47,
82,
82
] | [
1,
1,
1
] | -0.46136 | 0 | 0 | 186 | 186 | [
"Ag",
"Pb",
"Pr"
] |
mp-28658 | mp-28658 | Na2CdCl4 | # generated using pymatgen
data_Na2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99824000
_cell_length_b 7.09750200
_cell_length_c 12.14078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdCl4
_chemical_formula_sum 'Na4 Cd2 Cl8'
_cell_volume 344.52526865
_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
Na Na0 1 0.50000000 0.08877900 0.68483300 1
Na Na1 1 0.50000000 0.91122100 0.31516700 1
Na Na2 1 0.50000000 0.41122100 0.18483300 1
Na Na3 1 0.50000000 0.58877900 0.81516700 1
Cd Cd4 1 0.00000000 0.50000000 0.50000000 1
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.50000000 0.74608000 0.54313800 1
Cl Cl7 1 0.50000000 0.25392000 0.45686200 1
Cl Cl8 1 0.00000000 0.12571900 0.20306300 1
Cl Cl9 1 0.00000000 0.87428100 0.79693700 1
Cl Cl10 1 0.00000000 0.62571900 0.29693700 1
Cl Cl11 1 0.00000000 0.37428100 0.70306300 1
Cl Cl12 1 0.50000000 0.24608000 0.95686200 1
Cl Cl13 1 0.50000000 0.75392000 0.04313800 1
| # generated using pymatgen
data_Na2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99824000
_cell_length_b 7.09750200
_cell_length_c 12.14078300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdCl4
_chemical_formula_sum 'Na4 Cd2 Cl8'
_cell_volume 344.52526865
_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
Na Na0 1 0.50000000 0.08877900 0.68483300 1.0
Na Na1 1 0.50000000 0.91122100 0.31516700 1.0
Na Na2 1 0.50000000 0.41122100 0.18483300 1.0
Na Na3 1 0.50000000 0.58877900 0.81516700 1.0
Cd Cd4 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.50000000 0.74608000 0.54313800 1.0
Cl Cl7 1 0.50000000 0.25392000 0.45686200 1.0
Cl Cl8 1 0.00000000 0.12571900 0.20306300 1.0
Cl Cl9 1 0.00000000 0.87428100 0.79693700 1.0
Cl Cl10 1 0.00000000 0.62571900 0.29693700 1.0
Cl Cl11 1 0.00000000 0.37428100 0.70306300 1.0
Cl Cl12 1 0.50000000 0.24608000 0.95686200 1.0
Cl Cl13 1 0.50000000 0.75392000 0.04313800 1.0
| [
[
1.99912,
0.6301091300580001,
8.314408844239
],
[
1.9991199999999996,
6.467392869942,
3.8263741557610005
],
[
1.9991199999999998,
2.9186418699420003,
2.2440173442390003
],
[
1.9991199999999998,
4.178860130058001,
9.896765655761001
],
[
-2.17298327... | [
[
3.99824,
0,
2.448215909111457e-16
],
[
-4.345966553120969e-16,
7.097502,
4.345966553120969e-16
],
[
0,
0,
12.140783
]
] | [
11,
11,
11,
11,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.844462 | 3.6404 | 0.00828 | 55 | 55 | [
"Cd",
"Cl",
"Na"
] |
mp-1188267 | mp-1188267 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13244216
_cell_length_b 8.13244216
_cell_length_c 8.13244216
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi8 O12'
_cell_volume 380.31893817
_cell_formula_units_Z 4
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
Bi Bi0 1 0.88069900 0.88069900 0.35790300 1
Bi Bi1 1 0.88069900 0.35790300 0.88069900 1
Bi Bi2 1 0.35790300 0.88069900 0.88069900 1
Bi Bi3 1 0.88069900 0.88069900 0.88069900 1
Bi Bi4 1 0.36930100 0.36930100 0.89209700 1
Bi Bi5 1 0.36930100 0.89209700 0.36930100 1
Bi Bi6 1 0.89209700 0.36930100 0.36930100 1
Bi Bi7 1 0.36930100 0.36930100 0.36930100 1
O O8 1 0.05090600 0.05090600 0.44909400 1
O O9 1 0.44909400 0.05090600 0.44909400 1
O O10 1 0.05090600 0.44909400 0.44909400 1
O O11 1 0.44909400 0.44909400 0.05090600 1
O O12 1 0.05090600 0.44909400 0.05090600 1
O O13 1 0.44909400 0.05090600 0.05090600 1
O O14 1 0.19909400 0.19909400 0.80090600 1
O O15 1 0.80090600 0.19909400 0.80090600 1
O O16 1 0.19909400 0.80090600 0.80090600 1
O O17 1 0.80090600 0.80090600 0.19909400 1
O O18 1 0.19909400 0.80090600 0.19909400 1
O O19 1 0.80090600 0.19909400 0.19909400 1
| # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50101000
_cell_length_b 11.50101000
_cell_length_c 11.50101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi32 O48'
_cell_volume 1521.27575186
_cell_formula_units_Z 16
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
Bi Bi0 1 0.38069900 0.11930100 0.11930100 1.0
Bi Bi1 1 0.11930100 0.11930100 0.38069900 1.0
Bi Bi2 1 0.11930100 0.38069900 0.11930100 1.0
Bi Bi3 1 0.38069900 0.38069900 0.38069900 1.0
Bi Bi4 1 0.36930100 0.63069900 0.13069900 1.0
Bi Bi5 1 0.13069900 0.13069900 0.86930100 1.0
Bi Bi6 1 0.13069900 0.86930100 0.13069900 1.0
Bi Bi7 1 0.36930100 0.36930100 0.86930100 1.0
Bi Bi8 1 0.38069900 0.61930100 0.61930100 1.0
Bi Bi9 1 0.11930100 0.61930100 0.88069900 1.0
Bi Bi10 1 0.11930100 0.88069900 0.61930100 1.0
Bi Bi11 1 0.38069900 0.88069900 0.88069900 1.0
Bi Bi12 1 0.36930100 0.13069900 0.63069900 1.0
Bi Bi13 1 0.13069900 0.63069900 0.36930100 1.0
Bi Bi14 1 0.13069900 0.36930100 0.63069900 1.0
Bi Bi15 1 0.36930100 0.86930100 0.36930100 1.0
Bi Bi16 1 0.88069900 0.11930100 0.61930100 1.0
Bi Bi17 1 0.61930100 0.11930100 0.88069900 1.0
Bi Bi18 1 0.61930100 0.38069900 0.61930100 1.0
Bi Bi19 1 0.88069900 0.38069900 0.88069900 1.0
Bi Bi20 1 0.86930100 0.63069900 0.63069900 1.0
Bi Bi21 1 0.63069900 0.13069900 0.36930100 1.0
Bi Bi22 1 0.63069900 0.86930100 0.63069900 1.0
Bi Bi23 1 0.86930100 0.36930100 0.36930100 1.0
Bi Bi24 1 0.88069900 0.61930100 0.11930100 1.0
Bi Bi25 1 0.61930100 0.61930100 0.38069900 1.0
Bi Bi26 1 0.61930100 0.88069900 0.11930100 1.0
Bi Bi27 1 0.88069900 0.88069900 0.38069900 1.0
Bi Bi28 1 0.86930100 0.13069900 0.13069900 1.0
Bi Bi29 1 0.63069900 0.63069900 0.86930100 1.0
Bi Bi30 1 0.63069900 0.36930100 0.13069900 1.0
Bi Bi31 1 0.86930100 0.86930100 0.86930100 1.0
O O32 1 0.05090600 0.25000000 0.75000000 1.0
O O33 1 0.25000000 0.25000000 0.94909400 1.0
O O34 1 0.25000000 0.44909400 0.75000000 1.0
O O35 1 0.44909400 0.25000000 0.75000000 1.0
O O36 1 0.25000000 0.25000000 0.55090600 1.0
O O37 1 0.25000000 0.05090600 0.75000000 1.0
O O38 1 0.19909400 0.50000000 0.00000000 1.0
O O39 1 0.50000000 0.50000000 0.30090600 1.0
O O40 1 0.50000000 0.80090600 0.00000000 1.0
O O41 1 0.30090600 0.00000000 0.00000000 1.0
O O42 1 0.50000000 0.50000000 0.69909400 1.0
O O43 1 0.50000000 0.19909400 0.00000000 1.0
O O44 1 0.05090600 0.75000000 0.25000000 1.0
O O45 1 0.25000000 0.75000000 0.44909400 1.0
O O46 1 0.25000000 0.94909400 0.25000000 1.0
O O47 1 0.44909400 0.75000000 0.25000000 1.0
O O48 1 0.25000000 0.75000000 0.05090600 1.0
O O49 1 0.25000000 0.55090600 0.25000000 1.0
O O50 1 0.19909400 0.00000000 0.50000000 1.0
O O51 1 0.50000000 0.00000000 0.80090600 1.0
O O52 1 0.50000000 0.30090600 0.50000000 1.0
O O53 1 0.30090600 0.50000000 0.50000000 1.0
O O54 1 0.50000000 0.00000000 0.19909400 1.0
O O55 1 0.50000000 0.69909400 0.50000000 1.0
O O56 1 0.55090600 0.25000000 0.25000000 1.0
O O57 1 0.75000000 0.25000000 0.44909400 1.0
O O58 1 0.75000000 0.44909400 0.25000000 1.0
O O59 1 0.94909400 0.25000000 0.25000000 1.0
O O60 1 0.75000000 0.25000000 0.05090600 1.0
O O61 1 0.75000000 0.05090600 0.25000000 1.0
O O62 1 0.69909400 0.50000000 0.50000000 1.0
O O63 1 0.00000000 0.50000000 0.80090600 1.0
O O64 1 0.00000000 0.80090600 0.50000000 1.0
O O65 1 0.80090600 0.00000000 0.50000000 1.0
O O66 1 0.00000000 0.50000000 0.19909400 1.0
O O67 1 0.00000000 0.19909400 0.50000000 1.0
O O68 1 0.55090600 0.75000000 0.75000000 1.0
O O69 1 0.75000000 0.75000000 0.94909400 1.0
O O70 1 0.75000000 0.94909400 0.75000000 1.0
O O71 1 0.94909400 0.75000000 0.75000000 1.0
O O72 1 0.75000000 0.75000000 0.55090600 1.0
O O73 1 0.75000000 0.55090600 0.75000000 1.0
O O74 1 0.69909400 0.00000000 0.00000000 1.0
O O75 1 0.00000000 0.00000000 0.30090600 1.0
O O76 1 0.00000000 0.30090600 0.00000000 1.0
O O77 1 0.80090600 0.50000000 0.00000000 1.0
O O78 1 0.00000000 0.00000000 0.69909400 1.0
O O79 1 0.00000000 0.69909400 0.00000000 1.0
| [
[
2.34763383512253,
4.263595492893426,
4.066221080000002
],
[
1.1203002566558122,
0.7921719084463533,
1.94041696426032
],
[
1.1203002566558122,
0.7921719084463533,
6.192025195739681
],
[
4.802300992055968,
0.7921719084463541,
4.066221080000002
],
[
... | [
[
7.042901505367592,
0,
4.066221080000001
],
[
2.3476338351225285,
6.640111218232489,
4.066221080000002
],
[
0,
0,
8.132442159999998
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.570023 | 2.5954 | 0.071704 | 227 | 227 | [
"Bi",
"O"
] |
mp-755529 | mp-755529 | SbPHO5 | # generated using pymatgen
data_SbPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22904700
_cell_length_b 5.64916235
_cell_length_c 7.70865302
_cell_angle_alpha 109.09856826
_cell_angle_beta 105.92804376
_cell_angle_gamma 94.84799401
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPHO5
_chemical_formula_sum 'Sb2 P2 H2 O10'
_cell_volume 203.07387231
_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
Sb Sb0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.57520500 0.87519300 0.22275700 1
P P3 1 0.42479500 0.12480700 0.77724300 1
H H4 1 0.94062700 0.26656500 0.30747100 1
H H5 1 0.05937300 0.73343500 0.69252900 1
O O6 1 0.90983800 0.70522900 0.74875000 1
O O7 1 0.68476700 0.15882800 0.35968500 1
O O8 1 0.34921200 0.31229000 0.67730100 1
O O9 1 0.69318600 0.82205500 0.04858500 1
O O10 1 0.25765000 0.81983900 0.13368700 1
O O11 1 0.74235000 0.18016100 0.86631300 1
O O12 1 0.30681400 0.17794500 0.95141500 1
O O13 1 0.65078800 0.68771000 0.32269900 1
O O14 1 0.31523300 0.84117200 0.64031500 1
O O15 1 0.09016200 0.29477100 0.25125000 1
| # generated using pymatgen
data_SbPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22904700
_cell_length_b 5.64916235
_cell_length_c 7.70865302
_cell_angle_alpha 109.09856826
_cell_angle_beta 105.92804376
_cell_angle_gamma 94.84799401
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPHO5
_chemical_formula_sum 'Sb2 P2 H2 O10'
_cell_volume 203.07387229
_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
Sb Sb0 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.57520500 0.87519300 0.22275700 1.0
P P3 1 0.42479500 0.12480700 0.77724300 1.0
H H4 1 0.94062700 0.26656500 0.30747100 1.0
H H5 1 0.05937300 0.73343500 0.69252900 1.0
O O6 1 0.90983800 0.70522900 0.74875000 1.0
O O7 1 0.68476700 0.15882800 0.35968500 1.0
O O8 1 0.34921200 0.31229000 0.67730100 1.0
O O9 1 0.69318600 0.82205500 0.04858500 1.0
O O10 1 0.25765000 0.81983900 0.13368700 1.0
O O11 1 0.74235000 0.18016100 0.86631300 1.0
O O12 1 0.30681400 0.17794500 0.95141500 1.0
O O13 1 0.65078800 0.68771000 0.32269900 1.0
O O14 1 0.31523300 0.84117200 0.64031500 1.0
O O15 1 0.09016200 0.29477100 0.25125000 1.0
| [
[
2.002150427474609,
2.6195418946733433,
2.212636225221592
],
[
0,
0,
0
],
[
1.9961097958701666,
4.585209458849695,
-0.7259504116463071
],
[
2.0081910590790506,
0.653874330496992,
5.151222862089491
],
[
4.456784821477846,
1.3965563703071995,
... | [
[
5.028288739134245,
0,
-1.4350069282427667
],
[
-1.0239878841850274,
5.239083789346687,
-1.8483736413140492
],
[
0,
0,
7.70865302
]
] | [
51,
51,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.081561 | 2.0954 | 0.029632 | 2 | 2 | [
"H",
"O",
"P",
"Sb"
] |
mp-1220468 | mp-1220468 | Nb6SnTe8 | # generated using pymatgen
data_Nb6SnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73417008
_cell_length_b 10.73417008
_cell_length_c 3.67139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnTe8
_chemical_formula_sum 'Nb6 Sn1 Te8'
_cell_volume 366.35160178
_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
Nb Nb0 1 0.38637800 0.89702700 0.74969900 1
Nb Nb1 1 0.10297300 0.48935100 0.74969900 1
Nb Nb2 1 0.51064900 0.61362200 0.74969900 1
Nb Nb3 1 0.61362200 0.10297300 0.25030100 1
Nb Nb4 1 0.89702700 0.51064900 0.25030100 1
Nb Nb5 1 0.48935100 0.38637800 0.25030100 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.06108300 0.72972400 0.75097900 1
Te Te8 1 0.27027600 0.33135800 0.75097900 1
Te Te9 1 0.66864200 0.93891700 0.75097900 1
Te Te10 1 0.93891700 0.27027600 0.24902100 1
Te Te11 1 0.72972400 0.66864200 0.24902100 1
Te Te12 1 0.33135800 0.06108300 0.24902100 1
Te Te13 1 0.66666700 0.33333300 0.74955900 1
Te Te14 1 0.33333300 0.66666700 0.25044100 1
| # generated using pymatgen
data_Nb6SnTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73417008
_cell_length_b 10.73417008
_cell_length_c 3.67139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6SnTe8
_chemical_formula_sum 'Nb6 Sn1 Te8'
_cell_volume 366.35160364
_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
Nb Nb0 1 0.38637800 0.89702700 0.74969900 1.0
Nb Nb1 1 0.10297300 0.48935100 0.74969900 1.0
Nb Nb2 1 0.51064900 0.61362200 0.74969900 1.0
Nb Nb3 1 0.61362200 0.10297300 0.25030100 1.0
Nb Nb4 1 0.89702700 0.51064900 0.25030100 1.0
Nb Nb5 1 0.48935100 0.38637800 0.25030100 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.06108300 0.72972400 0.75097900 1.0
Te Te8 1 0.27027600 0.33135900 0.75097900 1.0
Te Te9 1 0.66864100 0.93891700 0.75097900 1.0
Te Te10 1 0.93891700 0.27027600 0.24902100 1.0
Te Te11 1 0.72972400 0.66864100 0.24902100 1.0
Te Te12 1 0.33135900 0.06108300 0.24902100 1.0
Te Te13 1 0.66666667 0.33333333 0.74955900 1.0
Te Te14 1 0.33333333 0.66666667 0.25044100 1.0
| [
[
0.9189525883900026,
5.704269342034403,
2.1880318095505977
],
[
0.9189525883900036,
8.338820340661018,
-0.6669729536913066
],
[
0.9189525883900022,
4.549038181150411,
-1.5210586968573112
],
[
2.7524374116100017,
3.5917945898885124,
3.179053309950394
],
... | [
[
3.67139,
0,
2.2480780059608006e-16
],
[
3.559061939298386e-15,
9.296063931922916,
-5.367084960499011
],
[
0,
0,
10.73417008
]
] | [
41,
41,
41,
41,
41,
41,
50,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.59647 | 0 | 0.061703 | 147 | 147 | [
"Nb",
"Sn",
"Te"
] |
mp-971985 | mp-971985 | TbAlCu2 | # generated using pymatgen
data_TbAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57180455
_cell_length_b 4.57180455
_cell_length_c 4.57180455
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu2
_chemical_formula_sum 'Tb1 Al1 Cu2'
_cell_volume 67.56907427
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TbAlCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46550800
_cell_length_b 6.46550800
_cell_length_c 6.46550800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAlCu2
_chemical_formula_sum 'Tb4 Al4 Cu8'
_cell_volume 270.27629697
_cell_formula_units_Z 4
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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.6395325876248568,
1.8664313918724094,
4.5718045499999995
],
[
1.3197662938124277,
0.9332156959362046,
2.2859022749999998
],
[
3.959298881437284,
2.7996470878086153,
6.857706825000001
]
] | [
[
3.959298881437284,
0,
2.2859022750000006
],
[
1.3197662938124282,
3.7328627837448214,
2.2859022750000006
],
[
0,
0,
4.57180455
]
] | [
65,
13,
29,
29
] | [
1,
1,
1
] | -0.346615 | 0 | 0.011874 | 225 | 225 | [
"Tb",
"Al",
"Cu"
] |
mp-1217841 | mp-1217841 | Tb(CuSe)3 | # generated using pymatgen
data_Tb(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73699964
_cell_length_b 7.73699964
_cell_length_c 7.73699950
_cell_angle_alpha 53.75852111
_cell_angle_beta 53.75852111
_cell_angle_gamma 53.75851431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CuSe)3
_chemical_formula_sum 'Tb2 Cu6 Se6'
_cell_volume 279.70784379
_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
Tb Tb0 1 0.83358800 0.83358800 0.83358800 1
Tb Tb1 1 0.16641200 0.16641200 0.16641200 1
Cu Cu2 1 0.72126000 0.37482600 0.03202800 1
Cu Cu3 1 0.03202800 0.72126000 0.37482600 1
Cu Cu4 1 0.37482600 0.03202800 0.72126000 1
Cu Cu5 1 0.62517400 0.96797200 0.27874000 1
Cu Cu6 1 0.96797200 0.27874000 0.62517400 1
Cu Cu7 1 0.27874000 0.62517400 0.96797200 1
Se Se8 1 0.25567600 0.91122500 0.58189700 1
Se Se9 1 0.91122500 0.58189700 0.25567600 1
Se Se10 1 0.58189700 0.25567600 0.91122500 1
Se Se11 1 0.41810300 0.74432400 0.08877500 1
Se Se12 1 0.08877500 0.41810300 0.74432400 1
Se Se13 1 0.74432400 0.08877500 0.41810300 1
| # generated using pymatgen
data_Tb(CuSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99597838
_cell_length_b 6.99597838
_cell_length_c 19.79695226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CuSe)3
_chemical_formula_sum 'Tb6 Cu18 Se18'
_cell_volume 839.12350100
_cell_formula_units_Z 6
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
Tb Tb0 1 0.00000000 0.00000000 0.16641200 1.0
Tb Tb1 1 0.66666667 0.33333333 0.16692133 1.0
Tb Tb2 1 0.66666667 0.33333333 0.49974533 1.0
Tb Tb3 1 0.33333333 0.66666667 0.50025467 1.0
Tb Tb4 1 0.33333333 0.66666667 0.83307867 1.0
Tb Tb5 1 0.00000000 0.00000000 0.83358800 1.0
Cu Cu6 1 0.33454533 0.32265667 0.29062867 1.0
Cu Cu7 1 0.98811133 0.66545467 0.29062867 1.0
Cu Cu8 1 0.67734333 0.01188867 0.29062867 1.0
Cu Cu9 1 0.98932333 0.32144467 0.04270467 1.0
Cu Cu10 1 0.67855533 0.66787867 0.04270467 1.0
Cu Cu11 1 0.33212133 0.01067667 0.04270467 1.0
Cu Cu12 1 0.00121200 0.65599000 0.62396200 1.0
Cu Cu13 1 0.65477800 0.99878800 0.62396200 1.0
Cu Cu14 1 0.34401000 0.34522200 0.62396200 1.0
Cu Cu15 1 0.65599000 0.65477800 0.37603800 1.0
Cu Cu16 1 0.34522200 0.00121200 0.37603800 1.0
Cu Cu17 1 0.99878800 0.34401000 0.37603800 1.0
Cu Cu18 1 0.66787867 0.98932333 0.95729533 1.0
Cu Cu19 1 0.32144467 0.33212133 0.95729533 1.0
Cu Cu20 1 0.01067667 0.67855533 0.95729533 1.0
Cu Cu21 1 0.32265667 0.98811133 0.70937133 1.0
Cu Cu22 1 0.01188867 0.33454533 0.70937133 1.0
Cu Cu23 1 0.66545467 0.67734333 0.70937133 1.0
Se Se24 1 0.00504100 0.66563100 0.08373400 1.0
Se Se25 1 0.33436900 0.33941000 0.08373400 1.0
Se Se26 1 0.66059000 0.99495900 0.08373400 1.0
Se Se27 1 0.00607667 0.33837433 0.24959933 1.0
Se Se28 1 0.33229767 0.99392333 0.24959933 1.0
Se Se29 1 0.66162567 0.66770233 0.24959933 1.0
Se Se30 1 0.67170767 0.99896433 0.41706733 1.0
Se Se31 1 0.00103567 0.67274333 0.41706733 1.0
Se Se32 1 0.32725667 0.32829233 0.41706733 1.0
Se Se33 1 0.67274333 0.67170767 0.58293267 1.0
Se Se34 1 0.99896433 0.32725667 0.58293267 1.0
Se Se35 1 0.32829233 0.00103567 0.58293267 1.0
Se Se36 1 0.33837433 0.33229767 0.75040067 1.0
Se Se37 1 0.66770233 0.00607667 0.75040067 1.0
Se Se38 1 0.99392333 0.66162567 0.75040067 1.0
Se Se39 1 0.33941000 0.00504100 0.91626600 1.0
Se Se40 1 0.66563100 0.66059000 0.91626600 1.0
Se Se41 1 0.99495900 0.33436900 0.91626600 1.0
| [
[
7.134347587204272,
4.829354235463115,
9.135807945363801
],
[
1.4242540087931175,
0.9641003673659986,
4.927121466033437
],
[
4.0111796546882035,
4.178587066836528,
10.212663152488878
],
[
4.575020400708721,
0.18555276401941073,
9.128405091605302
],
[
... | [
[
6.2401419388422426,
0,
3.1629649556986204
],
[
2.3184596571551466,
5.793454602829115,
3.1629649556986204
],
[
0,
0,
7.7369995
]
] | [
65,
65,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.935801 | 1.2119 | 0.010045 | 148 | 148 | [
"Cu",
"Se",
"Tb"
] |
mp-867188 | mp-867188 | RbNpCuS3 | # generated using pymatgen
data_RbNpCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56607941
_cell_length_b 7.56607941
_cell_length_c 10.26608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.25563410
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNpCuS3
_chemical_formula_sum 'Rb2 Np2 Cu2 S6'
_cell_volume 300.43105182
_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
Rb Rb0 1 0.74164300 0.25835700 0.25000000 1
Rb Rb1 1 0.25835700 0.74164300 0.75000000 1
Np Np2 1 0.00000000 0.00000000 0.50000000 1
Np Np3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.46508500 0.53491500 0.25000000 1
Cu Cu5 1 0.53491500 0.46508500 0.75000000 1
S S6 1 0.38233400 0.61766600 0.44052600 1
S S7 1 0.05527900 0.94472100 0.25000000 1
S S8 1 0.38233400 0.61766600 0.05947400 1
S S9 1 0.61766600 0.38233400 0.94052600 1
S S10 1 0.94472100 0.05527900 0.75000000 1
S S11 1 0.61766600 0.38233400 0.55947400 1
| # generated using pymatgen
data_RbNpCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01135400
_cell_length_b 14.59079400
_cell_length_c 10.26608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNpCuS3
_chemical_formula_sum 'Rb4 Np4 Cu4 S12'
_cell_volume 600.86210390
_cell_formula_units_Z 4
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
Rb Rb0 1 0.00000000 0.25835700 0.75000000 1.0
Rb Rb1 1 0.50000000 0.24164300 0.25000000 1.0
Rb Rb2 1 0.50000000 0.75835700 0.75000000 1.0
Rb Rb3 1 0.00000000 0.74164300 0.25000000 1.0
Np Np4 1 0.00000000 0.00000000 0.50000000 1.0
Np Np5 1 0.00000000 0.00000000 0.00000000 1.0
Np Np6 1 0.50000000 0.50000000 0.50000000 1.0
Np Np7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.50000000 0.03491500 0.75000000 1.0
Cu Cu9 1 0.00000000 0.46508500 0.25000000 1.0
Cu Cu10 1 0.00000000 0.53491500 0.75000000 1.0
Cu Cu11 1 0.50000000 0.96508500 0.25000000 1.0
S S12 1 0.50000000 0.11766600 0.55947400 1.0
S S13 1 0.50000000 0.44472100 0.75000000 1.0
S S14 1 0.50000000 0.11766600 0.94052600 1.0
S S15 1 0.00000000 0.38233400 0.05947400 1.0
S S16 1 0.00000000 0.05527900 0.25000000 1.0
S S17 1 0.00000000 0.38233400 0.44052600 1.0
S S18 1 0.00000000 0.61766600 0.55947400 1.0
S S19 1 0.00000000 0.94472100 0.75000000 1.0
S S20 1 0.00000000 0.61766600 0.94052600 1.0
S S21 1 0.50000000 0.88233400 0.05947400 1.0
S S22 1 0.50000000 0.55527900 0.25000000 1.0
S S23 1 0.50000000 0.88233400 0.44052600 1.0
| [
[
2.4986257678718707e-16,
3.769633766186514,
7.6995645
],
[
2.0056770004777427,
3.5257632352233843,
2.566521500000001
],
[
0,
0,
5.133043
],
[
0,
0,
0
],
[
2.0056770004777427,
0.5094375726084532,
7.6995645
],
[
3.99094212070467e-16,... | [
[
4.011354000955485,
0,
1.1363241062324576e-15
],
[
-2.0056770004777422,
7.295397001409899,
4.632887465775597e-16
],
[
0,
0,
10.266086
]
] | [
37,
37,
93,
93,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.423027 | 0 | 0 | 63 | 63 | [
"Cu",
"Np",
"Rb",
"S"
] |
mp-780486 | mp-780486 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49334400
_cell_length_b 4.73215600
_cell_length_c 4.77165261
_cell_angle_alpha 85.51330380
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 213.70474327
_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 0.00000000 0.98160900 0.00606900 1
Mn Mn1 1 0.66087300 0.01239900 0.97481300 1
Mn Mn2 1 0.33912700 0.01239900 0.97481300 1
Mn Mn3 1 0.15824200 0.48190400 0.50820900 1
Mn Mn4 1 0.84175800 0.48190400 0.50820900 1
Mn Mn5 1 0.50000000 0.51077500 0.54098700 1
O O6 1 0.50000000 0.83299000 0.81146500 1
O O7 1 0.00000000 0.28124100 0.70447000 1
O O8 1 0.67502000 0.31684500 0.69280100 1
O O9 1 0.32498000 0.31684500 0.69280100 1
O O10 1 0.00000000 0.67893000 0.30688900 1
F F11 1 0.83583300 0.79882700 0.80585600 1
F F12 1 0.16416700 0.79882700 0.80585600 1
F F13 1 0.67374900 0.70730400 0.29526800 1
F F14 1 0.32625100 0.70730400 0.29526800 1
F F15 1 0.82564400 0.17969300 0.18152600 1
F F16 1 0.50000000 0.22050900 0.21317300 1
F F17 1 0.17435600 0.17969300 0.18152600 1
| # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73215600
_cell_length_b 9.49334400
_cell_length_c 4.77165261
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.48669620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 213.70474319
_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 0.01839100 0.00000000 0.00606900 1.0
Mn Mn1 1 0.98760100 0.33912700 0.97481300 1.0
Mn Mn2 1 0.98760100 0.66087300 0.97481300 1.0
Mn Mn3 1 0.51809600 0.84175800 0.50820900 1.0
Mn Mn4 1 0.51809600 0.15824200 0.50820900 1.0
Mn Mn5 1 0.48922500 0.50000000 0.54098700 1.0
O O6 1 0.16701000 0.50000000 0.81146500 1.0
O O7 1 0.71875900 0.00000000 0.70447000 1.0
O O8 1 0.68315500 0.32498000 0.69280100 1.0
O O9 1 0.68315500 0.67502000 0.69280100 1.0
O O10 1 0.32107000 0.00000000 0.30688900 1.0
F F11 1 0.20117300 0.16416700 0.80585600 1.0
F F12 1 0.20117300 0.83583300 0.80585600 1.0
F F13 1 0.29269600 0.32625100 0.29526800 1.0
F F14 1 0.29269600 0.67374900 0.29526800 1.0
F F15 1 0.82030700 0.17435600 0.18152600 1.0
F F16 1 0.77949100 0.50000000 0.21317300 1.0
F F17 1 0.82030700 0.82564400 0.18152600 1.0
| [
[
0.08476367502183552,
0.028870415059855804,
9.493344
],
[
4.309608675315247,
4.6372146837606385,
3.2194492706880005
],
[
4.309608675315247,
4.6372146837606385,
6.273894729312
],
[
2.2620093805709884,
2.417565458420549,
7.991098258752
],
[
2.262009... | [
[
4.732156000000001,
0,
2.8976098492329715e-16
],
[
-0.37327499986228446,
4.757029998328539,
2.921794547739807e-16
],
[
0,
0,
9.493344
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.433127 | 0 | 0.050825 | 6 | 6 | [
"F",
"Mn",
"O"
] |
mp-1205578 | mp-1205578 | NdSiOs2C | # generated using pymatgen
data_NdSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91668541
_cell_length_b 5.91668541
_cell_length_c 7.21446100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.72261595
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiOs2C
_chemical_formula_sum 'Nd2 Si2 Os4 C2'
_cell_volume 159.88814547
_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
Nd Nd0 1 0.54898800 0.45101200 0.25000000 1
Nd Nd1 1 0.45101200 0.54898800 0.75000000 1
Si Si2 1 0.27050000 0.72950000 0.25000000 1
Si Si3 1 0.72950000 0.27050000 0.75000000 1
Os Os4 1 0.83408900 0.16591100 0.05987500 1
Os Os5 1 0.16591100 0.83408900 0.94012500 1
Os Os6 1 0.16591100 0.83408900 0.55987500 1
Os Os7 1 0.83408900 0.16591100 0.44012500 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_NdSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97705000
_cell_length_b 11.14503200
_cell_length_c 7.21446100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSiOs2C
_chemical_formula_sum 'Nd4 Si4 Os8 C4'
_cell_volume 319.77629086
_cell_formula_units_Z 4
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
Nd Nd0 1 0.00000000 0.45101200 0.75000000 1.0
Nd Nd1 1 0.50000000 0.04898800 0.25000000 1.0
Nd Nd2 1 0.50000000 0.95101200 0.75000000 1.0
Nd Nd3 1 0.00000000 0.54898800 0.25000000 1.0
Si Si4 1 0.50000000 0.22950000 0.75000000 1.0
Si Si5 1 0.00000000 0.27050000 0.25000000 1.0
Si Si6 1 0.00000000 0.72950000 0.75000000 1.0
Si Si7 1 0.50000000 0.77050000 0.25000000 1.0
Os Os8 1 0.00000000 0.16591100 0.55987500 1.0
Os Os9 1 0.50000000 0.33408900 0.44012500 1.0
Os Os10 1 0.50000000 0.33408900 0.05987500 1.0
Os Os11 1 0.00000000 0.16591100 0.94012500 1.0
Os Os12 1 0.50000000 0.66591100 0.55987500 1.0
Os Os13 1 0.00000000 0.83408900 0.44012500 1.0
Os Os14 1 0.00000000 0.83408900 0.05987500 1.0
Os Os15 1 0.50000000 0.66591100 0.94012500 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-3.379824861066318e-16,
5.026543172080715,
5.410845750000001
],
[
1.9885249996915124,
0.5459728275830578,
1.8036152500000016
],
[
1.9885249996915122,
2.557784843845672,
5.410845750000001
],
[
-3.161594541953087e-16,
3.014731155818101,
1.8036152500000013
... | [
[
3.9770499993830244,
0,
1.12660657346977e-15
],
[
-1.9885249996915126,
5.572515999663773,
3.622924924459173e-16
],
[
0,
0,
7.214461
]
] | [
60,
60,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.474951 | 0 | 0 | 63 | 63 | [
"C",
"Nd",
"Os",
"Si"
] |
mp-998981 | mp-998981 | TiAl3 | # generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97597700
_cell_length_b 3.97597700
_cell_length_c 3.97597700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl3
_chemical_formula_sum 'Ti1 Al3'
_cell_volume 62.85380739
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_TiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97597700
_cell_length_b 3.97597700
_cell_length_c 3.97597700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl3
_chemical_formula_sum 'Ti1 Al3'
_cell_volume 62.85380739
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9879884999999997,
1.9879885,
2.434583753266748e-16
],
[
1.9879885,
0,
1.9879885000000002
],
[
-1.217291876633374e-16,
1.9879885,
1.9879885000000002
]
] | [
[
3.975977,
0,
2.434583753266748e-16
],
[
-2.434583753266748e-16,
3.975977,
2.434583753266748e-16
],
[
0,
0,
3.975977
]
] | [
22,
13,
13,
13
] | [
1,
1,
1
] | -0.373044 | 0 | 0.024496 | 221 | 221 | [
"Ti",
"Al"
] |
mp-1187615 | mp-1187615 | YbHoCd2 | # generated using pymatgen
data_YbHoCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30790978
_cell_length_b 5.30790978
_cell_length_c 5.30790978
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHoCd2
_chemical_formula_sum 'Yb1 Ho1 Cd2'
_cell_volume 105.74396717
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_YbHoCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50651800
_cell_length_b 7.50651800
_cell_length_c 7.50651800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHoCd2
_chemical_formula_sum 'Yb4 Ho4 Cd8'
_cell_volume 422.97586846
_cell_formula_units_Z 4
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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.0645231403172466,
2.166945093621419,
5.30790978
],
[
1.5322615701586237,
1.0834725468107105,
2.6539548900000014
],
[
4.59678471047587,
3.2504176404321288,
7.961864670000001
]
] | [
[
4.596784710475871,
0,
2.6539548900000005
],
[
1.5322615701586226,
4.333890187242838,
2.6539548900000005
],
[
0,
0,
5.307909779999999
]
] | [
70,
67,
48,
48
] | [
1,
1,
1
] | -0.354865 | 0 | 0.00226 | 225 | 225 | [
"Cd",
"Ho",
"Yb"
] |
mp-1222419 | mp-1222419 | Li4Mg | # generated using pymatgen
data_Li4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49980318
_cell_length_b 12.49980318
_cell_length_c 12.49980272
_cell_angle_alpha 14.28238337
_cell_angle_beta 14.28238337
_cell_angle_gamma 14.28238048
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mg
_chemical_formula_sum 'Li4 Mg1'
_cell_volume 103.47251220
_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
Li Li0 1 0.59948900 0.59948900 0.59948900 1
Li Li1 1 0.19997000 0.19997000 0.19997000 1
Li Li2 1 0.80003000 0.80003000 0.80003000 1
Li Li3 1 0.40051100 0.40051100 0.40051100 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10782228
_cell_length_b 3.10782228
_cell_length_c 37.11104959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mg
_chemical_formula_sum 'Li12 Mg3'
_cell_volume 310.41751798
_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
Li Li0 1 0.66666667 0.33333333 0.93282233 1.0
Li Li1 1 0.33333333 0.66666667 0.86663667 1.0
Li Li2 1 0.00000000 0.00000000 0.80003000 1.0
Li Li3 1 0.66666667 0.33333333 0.73384433 1.0
Li Li4 1 0.33333333 0.66666667 0.26615567 1.0
Li Li5 1 0.00000000 0.00000000 0.19997000 1.0
Li Li6 1 0.66666667 0.33333333 0.13336333 1.0
Li Li7 1 0.33333333 0.66666667 0.06717767 1.0
Li Li8 1 0.00000000 0.00000000 0.59948900 1.0
Li Li9 1 0.66666667 0.33333333 0.53330333 1.0
Li Li10 1 0.33333333 0.66666667 0.46669667 1.0
Li Li11 1 0.00000000 0.00000000 0.40051100 1.0
Mg Mg12 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg13 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg14 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
2.758470993453356,
1.6092698113011785,
2.982345592623532
],
[
0.920136056809829,
0.5367999815941521,
5.155562122291165
],
[
3.6812344328127593,
2.1476025867618618,
8.116936762365356
],
[
1.8428994961692324,
1.0751327570548352,
10.29015329203299
],
[
... | [
[
3.083714688457269,
0,
0.3863480823282601
],
[
1.517655801165319,
2.6844025683560138,
0.38634808232826007
],
[
0,
0,
12.49980272
]
] | [
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.011345 | 0 | 0.015729 | 166 | 166 | [
"Li",
"Mg"
] |
mp-1215343 | mp-1215343 | ZrO2F5 | # generated using pymatgen
data_ZrO2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90487631
_cell_length_b 5.82237382
_cell_length_c 7.15653800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.01285516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2F5
_chemical_formula_sum 'Zr2 O4 F10'
_cell_volume 233.98527391
_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
Zr Zr0 1 0.19440300 0.80725500 0.00000000 1
Zr Zr1 1 0.80559700 0.19274500 0.00000000 1
O O2 1 0.50000000 0.50000000 0.58254900 1
O O3 1 0.50000000 0.50000000 0.41745100 1
O O4 1 0.01973100 0.90678200 0.50000000 1
O O5 1 0.98026900 0.09321800 0.50000000 1
F F6 1 0.25236900 0.74165100 0.72037000 1
F F7 1 0.74763100 0.25834900 0.72037000 1
F F8 1 0.74763100 0.25834900 0.27963000 1
F F9 1 0.25236900 0.74165100 0.27963000 1
F F10 1 0.00000000 0.00000000 0.83615200 1
F F11 1 0.00000000 0.00000000 0.16384800 1
F F12 1 0.83451200 0.57041500 0.00000000 1
F F13 1 0.16548800 0.42958500 0.00000000 1
F F14 1 0.56538300 0.82912200 0.00000000 1
F F15 1 0.43461700 0.17087800 0.00000000 1
| # generated using pymatgen
data_ZrO2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82237382
_cell_length_b 7.15653800
_cell_length_c 5.90487631
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.01285516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2F5
_chemical_formula_sum 'Zr2 O4 F10'
_cell_volume 233.98527368
_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
Zr Zr0 1 0.80725500 0.00000000 0.19440300 1.0
Zr Zr1 1 0.19274500 0.00000000 0.80559700 1.0
O O2 1 0.50000000 0.41745100 0.50000000 1.0
O O3 1 0.50000000 0.58254900 0.50000000 1.0
O O4 1 0.90678200 0.50000000 0.01973100 1.0
O O5 1 0.09321800 0.50000000 0.98026900 1.0
F F6 1 0.74165100 0.27963000 0.25236900 1.0
F F7 1 0.25834900 0.27963000 0.74763100 1.0
F F8 1 0.25834900 0.72037000 0.74763100 1.0
F F9 1 0.74165100 0.72037000 0.25236900 1.0
F F10 1 0.00000000 0.16384800 0.00000000 1.0
F F11 1 0.00000000 0.83615200 0.00000000 1.0
F F12 1 0.57041500 0.00000000 0.83451200 1.0
F F13 1 0.42958500 0.00000000 0.16548800 1.0
F F14 1 0.82912200 0.00000000 0.56538300 1.0
F F15 1 0.17087800 0.00000000 0.43461700 1.0
| [
[
4.345166898312088,
1.0916625719032278,
3.5809076830490503e-16
],
[
-0.34876016602169907,
4.523798979118246,
7.156538
],
[
1.9982033661451943,
2.807730775510737,
2.9875039446380005
],
[
1.9982033661451943,
2.807730775510737,
4.169034055362
],
[
5.... | [
[
5.822373819999999,
0,
3.565175731051173e-16
],
[
-1.8259670877096104,
5.615461551021474,
3.615693936201267e-16
],
[
0,
0,
7.156538
]
] | [
40,
40,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.581608 | 0.3148 | 0.013259 | 10 | 10 | [
"F",
"O",
"Zr"
] |
mp-7609 | mp-7609 | SbOF | # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15738500
_cell_length_b 5.82045400
_cell_length_c 8.92841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOF
_chemical_formula_sum 'Sb4 O4 F4'
_cell_volume 216.04851219
_cell_formula_units_Z 4
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
Sb Sb0 1 0.25000000 0.29508800 0.56921700 1
Sb Sb1 1 0.75000000 0.70491200 0.43078300 1
Sb Sb2 1 0.75000000 0.79508800 0.93078300 1
Sb Sb3 1 0.25000000 0.20491200 0.06921700 1
O O4 1 0.25000000 0.59079600 0.44879100 1
O O5 1 0.25000000 0.90920400 0.94879100 1
O O6 1 0.75000000 0.09079600 0.05120900 1
O O7 1 0.75000000 0.40920400 0.55120900 1
F F8 1 0.75000000 0.94307300 0.72892000 1
F F9 1 0.75000000 0.55692700 0.22892000 1
F F10 1 0.25000000 0.44307300 0.77108000 1
F F11 1 0.25000000 0.05692700 0.27108000 1
| # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15738500
_cell_length_b 5.82045400
_cell_length_c 8.92841100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbOF
_chemical_formula_sum 'Sb4 O4 F4'
_cell_volume 216.04851219
_cell_formula_units_Z 4
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
Sb Sb0 1 0.25000000 0.29508800 0.56921700 1.0
Sb Sb1 1 0.75000000 0.70491200 0.43078300 1.0
Sb Sb2 1 0.75000000 0.79508800 0.93078300 1.0
Sb Sb3 1 0.25000000 0.20491200 0.06921700 1.0
O O4 1 0.25000000 0.59079600 0.44879100 1.0
O O5 1 0.25000000 0.90920400 0.94879100 1.0
O O6 1 0.75000000 0.09079600 0.05120900 1.0
O O7 1 0.75000000 0.40920400 0.55120900 1.0
F F8 1 0.75000000 0.94307300 0.72892000 1.0
F F9 1 0.75000000 0.55692700 0.22892000 1.0
F F10 1 0.25000000 0.44307300 0.77108000 1.0
F F11 1 0.25000000 0.05692700 0.27108000 1.0
| [
[
1.03934625,
1.717546129952,
5.082203324187001
],
[
3.1180387499999993,
4.102907870048,
3.846207675813001
],
[
3.1180387499999993,
4.627773129952,
8.310413175813002
],
[
1.03934625,
1.192680870048,
0.6179978241870002
],
[
1.0393462499999997,
3... | [
[
4.157385,
0,
2.5456641165366093e-16
],
[
-3.5640001803422043e-16,
5.820454,
3.5640001803422043e-16
],
[
0,
0,
8.928411
]
] | [
51,
51,
51,
51,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.200382 | 3.3541 | 0.000911 | 62 | 62 | [
"F",
"O",
"Sb"
] |
mp-29056 | mp-29056 | La3InC | # generated using pymatgen
data_La3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25005100
_cell_length_b 5.25005100
_cell_length_c 5.25005100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3InC
_chemical_formula_sum 'La3 In1 C1'
_cell_volume 144.70734210
_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
La La0 1 0.50000000 0.00000000 0.50000000 1
La La1 1 0.50000000 0.50000000 0.00000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_La3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25005100
_cell_length_b 5.25005100
_cell_length_c 5.25005100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3InC
_chemical_formula_sum 'La3 In1 C1'
_cell_volume 144.70734210
_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
La La0 1 0.50000000 0.00000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.6250255,
0,
2.6250255
],
[
2.6250255,
2.6250255,
3.21472907625518e-16
],
[
-1.60736453812759e-16,
2.6250255,
2.6250255
],
[
0,
0,
0
],
[
2.6250255,
2.6250255,
2.6250255000000005
]
] | [
[
5.250051,
0,
3.21472907625518e-16
],
[
-3.21472907625518e-16,
5.250051,
3.21472907625518e-16
],
[
0,
0,
5.250051
]
] | [
57,
57,
57,
49,
6
] | [
1,
1,
1
] | -0.32045 | 0 | 0 | 221 | 221 | [
"La",
"In",
"C"
] |
mp-1187447 | mp-1187447 | ThPa3 | # generated using pymatgen
data_ThPa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73658200
_cell_length_b 4.73658200
_cell_length_c 4.73658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPa3
_chemical_formula_sum 'Th1 Pa3'
_cell_volume 106.26620732
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ThPa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73658200
_cell_length_b 4.73658200
_cell_length_c 4.73658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPa3
_chemical_formula_sum 'Th1 Pa3'
_cell_volume 106.26620732
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
-1.4501599962997423e-16,
2.368291,
2.368291
],
[
2.368291,
0,
2.368291
],
[
2.368291,
2.368291,
2.9003199925994847e-16
]
] | [
[
4.736582,
0,
2.9003199925994847e-16
],
[
-2.9003199925994847e-16,
4.736582,
2.9003199925994847e-16
],
[
0,
0,
4.736582
]
] | [
90,
91,
91,
91
] | [
1,
1,
1
] | 0.076775 | 0 | 0.076775 | 221 | 221 | [
"Pa",
"Th"
] |
mp-997022 | mp-997022 | AgAsO2 | # generated using pymatgen
data_AgAsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27788010
_cell_length_b 5.27788010
_cell_length_c 6.91504916
_cell_angle_alpha 70.98095751
_cell_angle_beta 70.98095751
_cell_angle_gamma 51.64455619
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsO2
_chemical_formula_sum 'Ag2 As2 O4'
_cell_volume 140.80601625
_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
Ag Ag0 1 0.59755000 0.63585000 0.17180000 1
Ag Ag1 1 0.36415000 0.40245000 0.82820000 1
As As2 1 0.58971000 0.74107000 0.66777000 1
As As3 1 0.25893000 0.41029000 0.33223000 1
O O4 1 0.75118000 0.79692000 0.81975000 1
O O5 1 0.20308000 0.24882000 0.18025000 1
O O6 1 0.25386000 0.17172000 0.59694000 1
O O7 1 0.82828000 0.74614000 0.40306000 1
| # generated using pymatgen
data_AgAsO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50176199
_cell_length_b 4.59789000
_cell_length_c 6.91504916
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.22500440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAsO2
_chemical_formula_sum 'Ag4 As4 O8'
_cell_volume 281.61203202
_cell_formula_units_Z 4
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
Ag Ag0 1 0.61670000 0.01915000 0.82820000 1.0
Ag Ag1 1 0.88330000 0.51915000 0.17180000 1.0
Ag Ag2 1 0.11670000 0.51915000 0.82820000 1.0
Ag Ag3 1 0.38330000 0.01915000 0.17180000 1.0
As As4 1 0.66539000 0.07568000 0.33223000 1.0
As As5 1 0.83461000 0.57568000 0.66777000 1.0
As As6 1 0.16539000 0.57568000 0.33223000 1.0
As As7 1 0.33461000 0.07568000 0.66777000 1.0
O O8 1 0.77405000 0.02287000 0.18025000 1.0
O O9 1 0.72595000 0.52287000 0.81975000 1.0
O O10 1 0.71279000 0.45893000 0.40306000 1.0
O O11 1 0.78721000 0.95893000 0.59694000 1.0
O O12 1 0.27405000 0.52287000 0.18025000 1.0
O O13 1 0.22595000 0.02287000 0.81975000 1.0
O O14 1 0.21279000 0.95893000 0.40306000 1.0
O O15 1 0.28721000 0.45893000 0.59694000 1.0
| [
[
0.08804959344588152,
3.3949718448497035,
-0.1305221356250794
],
[
2.386994592032885,
1.0336373970622506,
5.325603148856127
],
[
0.3479683149861286,
2.963713876872318,
3.4666252943924816
],
[
2.6469133135731315,
1.4648953650396364,
1.728455718838566
],
... | [
[
4.597889997174006,
0,
2.8153956339353897e-16
],
[
-2.298944998587004,
4.428609241911955,
-1.7199681467689534
],
[
0,
0,
6.91504916
]
] | [
47,
47,
33,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.163266 | 2.4071 | 0.046348 | 5 | 5 | [
"Ag",
"As",
"O"
] |
mp-1078002 | mp-1078002 | Mn(GaSe2)2 | # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05358660
_cell_length_b 7.05358660
_cell_length_c 7.05358660
_cell_angle_alpha 133.54603891
_cell_angle_beta 133.54603891
_cell_angle_gamma 67.79791818
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(GaSe2)2
_chemical_formula_sum 'Mn1 Ga2 Se4'
_cell_volume 181.21656038
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.85757600 0.38869200 0.00000000 1
Se Se4 1 0.38869200 0.85757600 0.00000000 1
Se Se5 1 0.14242400 0.14242400 0.53111600 1
Se Se6 1 0.61130800 0.61130800 0.46888400 1
| # generated using pymatgen
data_Mn(GaSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56351200
_cell_length_b 5.56351200
_cell_length_c 11.70927001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(GaSe2)2
_chemical_formula_sum 'Mn2 Ga4 Se8'
_cell_volume 362.43312133
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.25000000 1.0
Se Se6 1 0.73444200 0.73444200 0.87686600 1.0
Se Se7 1 0.26555800 0.26555800 0.87686600 1.0
Se Se8 1 0.23444200 0.76555800 0.62313400 1.0
Se Se9 1 0.76555800 0.23444200 0.62313400 1.0
Se Se10 1 0.23444200 0.23444200 0.37686600 1.0
Se Se11 1 0.76555800 0.76555800 0.37686600 1.0
Se Se12 1 0.73444200 0.26555800 0.12313400 1.0
Se Se13 1 0.26555800 0.73444200 0.12313400 1.0
| [
[
0,
0,
0
],
[
3.5990360742580743,
1.256281908299298,
1.3326849998257528
],
[
0.5719325132200406,
3.7688457248978935,
1.3326850000144912
],
[
3.5769225573751315,
4.309428855166715,
-2.026156574289804
],
[
1.6212221222040428,
1.9532269100026833,... | [
[
5.11258785477709,
0,
-2.1941083002686166
],
[
-0.9416192672989758,
5.025127633197191,
-2.1941082998911403
],
[
0,
0,
7.053586600000001
]
] | [
25,
31,
31,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.819132 | 0.3326 | 0.011055 | 121 | 121 | [
"Ga",
"Mn",
"Se"
] |
mp-810 | mp-810 | NiSb | # generated using pymatgen
data_NiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96340079
_cell_length_b 3.96340079
_cell_length_c 5.14382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001322
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb
_chemical_formula_sum 'Ni2 Sb2'
_cell_volume 69.97651669
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1
Sb Sb2 1 0.33333300 0.66666700 0.25000000 1
Sb Sb3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_NiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96340079
_cell_length_b 3.96340079
_cell_length_c 5.14382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSb
_chemical_formula_sum 'Ni2 Sb2'
_cell_volume 69.97652593
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.25000000 1.0
Sb Sb3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
2.57191
],
[
1.9816999990161586,
1.1441353327135535,
3.8578650000000008
],
[
3.714288137045805e-16,
2.2882706654271074,
1.2859550000000004
]
] | [
[
3.963399998032316,
0,
1.1227398427895005e-15
],
[
-1.9816999990161575,
3.4324059981406605,
2.4268830456057954e-16
],
[
0,
0,
5.14382
]
] | [
28,
28,
51,
51
] | [
1,
1,
1
] | -0.366697 | 0 | 0 | 194 | 194 | [
"Ni",
"Sb"
] |
mp-1070907 | mp-1070907 | Hf2Sb3Pd | # generated using pymatgen
data_Hf2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94755600
_cell_length_b 3.94755600
_cell_length_c 8.61517400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Sb3Pd
_chemical_formula_sum 'Hf2 Sb3 Pd1'
_cell_volume 134.25196546
_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
Hf Hf0 1 0.50000000 0.00000000 0.73918000 1
Hf Hf1 1 0.00000000 0.50000000 0.26082000 1
Sb Sb2 1 0.50000000 0.00000000 0.38228100 1
Sb Sb3 1 0.00000000 0.50000000 0.61771900 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Hf2Sb3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94755600
_cell_length_b 3.94755600
_cell_length_c 8.61517400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Sb3Pd
_chemical_formula_sum 'Hf2 Sb3 Pd1'
_cell_volume 134.25196546
_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
Hf Hf0 1 0.50000000 0.00000000 0.73918000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.26082000 1.0
Sb Sb2 1 0.50000000 0.00000000 0.38228100 1.0
Sb Sb3 1 0.00000000 0.50000000 0.61771900 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.973778,
0,
6.36816431732
],
[
-1.2085904549637323e-16,
1.973778,
2.24700968268
],
[
1.973778,
0,
3.2934173318939997
],
[
-1.2085904549637323e-16,
1.973778,
5.3217566681060005
],
[
0,
0,
0
],
[
1.9737779999999998,
1.973778,
... | [
[
3.947556,
0,
2.4171809099274645e-16
],
[
-2.4171809099274645e-16,
3.947556,
2.4171809099274645e-16
],
[
0,
0,
8.615174
]
] | [
72,
72,
51,
51,
51,
46
] | [
1,
1,
1
] | -0.588787 | 0 | 0.037615 | 115 | 115 | [
"Hf",
"Pd",
"Sb"
] |
mp-1221531 | mp-1221531 | Mn2SbTe | # generated using pymatgen
data_Mn2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15825795
_cell_length_b 4.15825795
_cell_length_c 5.70795100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SbTe
_chemical_formula_sum 'Mn2 Sb1 Te1'
_cell_volume 85.47394002
_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 0.00000000 0.00000000 0.74221800 1
Mn Mn1 1 0.00000000 0.00000000 0.25778200 1
Sb Sb2 1 0.66666700 0.33333300 0.50000000 1
Te Te3 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_Mn2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15825795
_cell_length_b 4.15825795
_cell_length_c 5.70795100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SbTe
_chemical_formula_sum 'Mn2 Sb1 Te1'
_cell_volume 85.47393947
_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 0.00000000 0.00000000 0.74221800 1.0
Mn Mn1 1 0.00000000 0.00000000 0.25778200 1.0
Sb Sb2 1 0.66666667 0.33333333 0.50000000 1.0
Te Te3 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
1.471407024682
],
[
0,
0,
4.236543975318001
],
[
-2.0782730353212387e-15,
2.4007713362689835,
2.8539755000000007
],
[
2.079129002340639,
1.2003856681344915,
8.701657038742045e-16
]
] | [
[
4.158258004681279,
0,
1.1779386235988931e-15
],
[
-2.079129002340643,
3.601157004403475,
2.5461986442482673e-16
],
[
0,
0,
5.707951
]
] | [
25,
25,
51,
52
] | [
1,
1,
1
] | -0.201307 | 0 | 0.013567 | 187 | 187 | [
"Mn",
"Sb",
"Te"
] |
mp-675920 | mp-675920 | Ti6AgS12 | # generated using pymatgen
data_Ti6AgS12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75355437
_cell_length_b 8.75355437
_cell_length_c 5.92671058
_cell_angle_alpha 70.28794976
_cell_angle_beta 70.28794976
_cell_angle_gamma 71.75820891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6AgS12
_chemical_formula_sum 'Ti6 Ag1 S12'
_cell_volume 392.16240117
_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
Ti Ti0 1 0.91913100 0.58451800 0.25280800 1
Ti Ti1 1 0.75696400 0.75696400 0.74543300 1
Ti Ti2 1 0.58451800 0.91913100 0.25280800 1
Ti Ti3 1 0.41548200 0.08086900 0.74719200 1
Ti Ti4 1 0.24303600 0.24303600 0.25456700 1
Ti Ti5 1 0.08086900 0.41548200 0.74719200 1
Ag Ag6 1 0.50000000 0.50000000 0.00000000 1
S S7 1 0.96962300 0.30585900 0.52823900 1
S S8 1 0.80771100 0.47392500 0.02892900 1
S S9 1 0.64164500 0.64164500 0.52634000 1
S S10 1 0.86233200 0.86233200 0.97437300 1
S S11 1 0.69414100 0.03037700 0.47176100 1
S S12 1 0.47392500 0.80771100 0.02892900 1
S S13 1 0.30585900 0.96962300 0.52823900 1
S S14 1 0.52607500 0.19228900 0.97107100 1
S S15 1 0.13766800 0.13766800 0.02562700 1
S S16 1 0.35835500 0.35835500 0.47366000 1
S S17 1 0.19228900 0.52607500 0.97107100 1
S S18 1 0.03037700 0.69414100 0.47176100 1
| # generated using pymatgen
data_Ti6AgS12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.18522999
_cell_length_b 10.26051200
_cell_length_c 5.92671058
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.59995983
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6AgS12
_chemical_formula_sum 'Ti12 Ag2 S24'
_cell_volume 784.32480132
_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
Ti Ti0 1 0.75182450 0.83269350 0.74719200 1.0
Ti Ti1 1 0.75696400 0.00000000 0.25456700 1.0
Ti Ti2 1 0.75182450 0.16730650 0.74719200 1.0
Ti Ti3 1 0.24817550 0.83269350 0.25280800 1.0
Ti Ti4 1 0.24303600 0.00000000 0.74543300 1.0
Ti Ti5 1 0.24817550 0.16730650 0.25280800 1.0
Ti Ti6 1 0.25182450 0.33269350 0.74719200 1.0
Ti Ti7 1 0.25696400 0.50000000 0.25456700 1.0
Ti Ti8 1 0.25182450 0.66730650 0.74719200 1.0
Ti Ti9 1 0.74817550 0.33269350 0.25280800 1.0
Ti Ti10 1 0.74303600 0.50000000 0.74543300 1.0
Ti Ti11 1 0.74817550 0.66730650 0.25280800 1.0
Ag Ag12 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.00000000 1.0
S S14 1 0.63774100 0.66811800 0.47176100 1.0
S S15 1 0.64081800 0.83310700 0.97107100 1.0
S S16 1 0.64164500 0.00000000 0.47366000 1.0
S S17 1 0.86233200 0.00000000 0.02562700 1.0
S S18 1 0.36225900 0.66811800 0.52823900 1.0
S S19 1 0.64081800 0.16689300 0.97107100 1.0
S S20 1 0.63774100 0.33188200 0.47176100 1.0
S S21 1 0.35918200 0.83310700 0.02892900 1.0
S S22 1 0.13766800 0.00000000 0.97437300 1.0
S S23 1 0.35835500 0.00000000 0.52634000 1.0
S S24 1 0.35918200 0.16689300 0.02892900 1.0
S S25 1 0.36225900 0.33188200 0.52823900 1.0
S S26 1 0.13774100 0.16811800 0.47176100 1.0
S S27 1 0.14081800 0.33310700 0.97107100 1.0
S S28 1 0.14164500 0.50000000 0.47366000 1.0
S S29 1 0.36233200 0.50000000 0.02562700 1.0
S S30 1 0.86225900 0.16811800 0.52823900 1.0
S S31 1 0.14081800 0.66689300 0.97107100 1.0
S S32 1 0.13774100 0.83188200 0.47176100 1.0
S S33 1 0.85918200 0.33310700 0.02892900 1.0
S S34 1 0.63766800 0.50000000 0.97437300 1.0
S S35 1 0.85835500 0.50000000 0.52634000 1.0
S S36 1 0.85918200 0.66689300 0.02892900 1.0
S S37 1 0.86225900 0.83188200 0.52823900 1.0
| [
[
5.064063563217487,
3.3361532373771925,
3.340021962636144
],
[
1.9439659704863683,
1.9514812632056344,
3.302262569409768
],
[
4.343121967907081,
0.6493455219563208,
5.3522001897779665
],
[
3.390834618682977,
7.380251999421723,
8.140499018246468
],
[
... | [
[
5.579403131373418,
0,
1.9990395185449528
],
[
2.1545534552166403,
8.029597521378044,
2.7401053194794796
],
[
0,
0,
8.75355437
]
] | [
22,
22,
22,
22,
22,
22,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.530259 | 0 | 0 | 12 | 12 | [
"Ag",
"S",
"Ti"
] |
mp-1217836 | mp-1217836 | TaVSi4 | # generated using pymatgen
data_TaVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00531200
_cell_length_b 4.68190200
_cell_length_c 4.70431930
_cell_angle_alpha 60.39724405
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVSi4
_chemical_formula_sum 'Ta3 V3 Si12'
_cell_volume 249.05488891
_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
Ta Ta0 1 0.08262900 0.50000000 0.50000000 1
Ta Ta1 1 0.58538000 0.50000000 0.50000000 1
Ta Ta2 1 0.24856800 0.00000000 0.50000000 1
V V3 1 0.74903000 0.00000000 0.50000000 1
V V4 1 0.41838700 0.50000000 0.00000000 1
V V5 1 0.91603300 0.50000000 0.00000000 1
Si Si6 1 0.07851100 0.83448000 0.84506400 1
Si Si7 1 0.58467900 0.83655500 0.83760500 1
Si Si8 1 0.25328500 0.32322400 0.84392800 1
Si Si9 1 0.75336900 0.32108100 0.84681300 1
Si Si10 1 0.41785800 0.84225600 0.31617500 1
Si Si11 1 0.91228500 0.84504200 0.32344800 1
Si Si12 1 0.07851100 0.16552000 0.15493600 1
Si Si13 1 0.58467900 0.16344500 0.16239500 1
Si Si14 1 0.25328500 0.67677600 0.15607200 1
Si Si15 1 0.75336900 0.67891900 0.15318700 1
Si Si16 1 0.41785800 0.15774400 0.68382500 1
Si Si17 1 0.91228500 0.15495800 0.67655200 1
| # generated using pymatgen
data_TaVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68190200
_cell_length_b 13.00531200
_cell_length_c 4.70431930
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.60275595
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVSi4
_chemical_formula_sum 'Ta3 V3 Si12'
_cell_volume 249.05488918
_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
Ta Ta0 1 0.50000000 0.91737100 0.50000000 1.0
Ta Ta1 1 0.50000000 0.41462000 0.50000000 1.0
Ta Ta2 1 0.00000000 0.75143200 0.50000000 1.0
V V3 1 0.00000000 0.25097000 0.50000000 1.0
V V4 1 0.50000000 0.58161300 0.00000000 1.0
V V5 1 0.50000000 0.08396700 0.00000000 1.0
Si Si6 1 0.16552000 0.92148900 0.84506400 1.0
Si Si7 1 0.16344500 0.41532100 0.83760500 1.0
Si Si8 1 0.67677600 0.74671500 0.84392800 1.0
Si Si9 1 0.67891900 0.24663100 0.84681300 1.0
Si Si10 1 0.15774400 0.58214200 0.31617500 1.0
Si Si11 1 0.15495800 0.08771500 0.32344800 1.0
Si Si12 1 0.83448000 0.92148900 0.15493600 1.0
Si Si13 1 0.83655500 0.41532100 0.16239500 1.0
Si Si14 1 0.32322400 0.74671500 0.15607200 1.0
Si Si15 1 0.32108100 0.24663100 0.15318700 1.0
Si Si16 1 0.84225600 0.58214200 0.68382500 1.0
Si Si17 1 0.84504200 0.08771500 0.67655200 1.0
| [
[
1.1790224988160107,
2.045135002200209,
11.930696074752001
],
[
1.179022498816011,
2.0451350022002086,
5.3922624614400005
],
[
-1.1619285011839895,
2.0451350022002086,
9.772607606784
],
[
-1.1619285011839895,
2.0451350022002086,
3.2639431526400005
],
... | [
[
4.681902000000001,
0,
2.866838149110796e-16
],
[
-2.3238570023679794,
4.090270004400418,
2.8805647864560583e-16
],
[
0,
0,
13.005312
]
] | [
73,
73,
73,
23,
23,
23,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.411653 | 0 | 0.021749 | 3 | 3 | [
"Si",
"Ta",
"V"
] |
mp-1173060 | mp-1173060 | AgBiS2 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00583825
_cell_length_b 7.00583825
_cell_length_c 7.00583825
_cell_angle_alpha 132.69671277
_cell_angle_beta 132.69671277
_cell_angle_gamma 69.13084578
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag2 Bi2 S4'
_cell_volume 182.28886944
_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
Ag Ag0 1 0.25000000 0.75000000 0.50000000 1
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.75000000 0.25000000 0.50000000 1
S S4 1 0.50338800 0.00338800 0.50000000 1
S S5 1 0.99661200 0.49661200 0.50000000 1
S S6 1 0.75338800 0.75338800 0.00000000 1
S S7 1 0.24661200 0.24661200 0.00000000 1
| # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62113200
_cell_length_b 5.62113200
_cell_length_c 11.53832000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiS2
_chemical_formula_sum 'Ag4 Bi4 S8'
_cell_volume 364.57773881
_cell_formula_units_Z 4
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
Ag Ag0 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.25000000 1.0
S S8 1 0.50000000 0.00000000 0.99661200 1.0
S S9 1 0.50000000 0.00000000 0.50338800 1.0
S S10 1 0.50000000 0.50000000 0.74661200 1.0
S S11 1 0.00000000 0.00000000 0.75338800 1.0
S S12 1 0.00000000 0.50000000 0.49661200 1.0
S S13 1 0.00000000 0.50000000 0.00338800 1.0
S S14 1 0.00000000 0.00000000 0.24661200 1.0
S S15 1 0.50000000 0.50000000 0.25338800 1.0
| [
[
0.5465176652202094,
3.7900185782760545,
1.2478624259255344
],
[
2.0806668954595766,
2.5266790521840363,
-2.2550566992159107
],
[
0,
0,
0
],
[
3.614816125698943,
1.2633395260920182,
1.2478624256426438
],
[
2.5885812768527887,
0.017120777257598... | [
[
5.14896535593831,
0,
-2.2550566994988013
],
[
-0.9876315650191576,
5.053358104368073,
-2.2550566989330196
],
[
0,
0,
7.00583825
]
] | [
47,
47,
83,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.447524 | 0.6052 | 0.046136 | 141 | 141 | [
"Ag",
"Bi",
"S"
] |
mp-1210309 | mp-1210309 | Na3TbBr6 | # generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73977000
_cell_length_b 7.38234000
_cell_length_c 13.16935394
_cell_angle_alpha 56.66832378
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TbBr6
_chemical_formula_sum 'Na6 Tb2 Br12'
_cell_volume 628.68767718
_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
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.06630000 0.72821000 0.75831400 1
Na Na3 1 0.93370000 0.27179000 0.24168600 1
Na Na4 1 0.56630000 0.27179000 0.74168600 1
Na Na5 1 0.43370000 0.72821000 0.25831400 1
Tb Tb6 1 0.50000000 0.00000000 0.50000000 1
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80759900 0.75595500 0.57864000 1
Br Br9 1 0.19240100 0.24404500 0.42136000 1
Br Br10 1 0.30759900 0.24404500 0.92136000 1
Br Br11 1 0.69240100 0.75595500 0.07864000 1
Br Br12 1 0.42857800 0.89908700 0.73757200 1
Br Br13 1 0.57142200 0.10091300 0.26242800 1
Br Br14 1 0.92857800 0.10091300 0.76242800 1
Br Br15 1 0.07142200 0.89908700 0.23757200 1
Br Br16 1 0.32181900 0.61814400 0.56563400 1
Br Br17 1 0.67818100 0.38185600 0.43436600 1
Br Br18 1 0.82181900 0.38185600 0.93436600 1
Br Br19 1 0.17818100 0.61814400 0.06563400 1
| # generated using pymatgen
data_Na3TbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38234000
_cell_length_b 7.73977000
_cell_length_c 13.16935394
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.33167622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TbBr6
_chemical_formula_sum 'Na6 Tb2 Br12'
_cell_volume 628.68767696
_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
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.27179000 0.93370000 0.75831400 1.0
Na Na3 1 0.72821000 0.06630000 0.24168600 1.0
Na Na4 1 0.72821000 0.43370000 0.74168600 1.0
Na Na5 1 0.27179000 0.56630000 0.25831400 1.0
Tb Tb6 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.24404500 0.19240100 0.57864000 1.0
Br Br9 1 0.75595500 0.80759900 0.42136000 1.0
Br Br10 1 0.75595500 0.69240100 0.92136000 1.0
Br Br11 1 0.24404500 0.30759900 0.07864000 1.0
Br Br12 1 0.10091300 0.57142200 0.73757200 1.0
Br Br13 1 0.89908700 0.42857800 0.26242800 1.0
Br Br14 1 0.89908700 0.07142200 0.76242800 1.0
Br Br15 1 0.10091300 0.92857800 0.23757200 1.0
Br Br16 1 0.38185600 0.67818100 0.56563400 1.0
Br Br17 1 0.61814400 0.32181900 0.43436600 1.0
Br Br18 1 0.61814400 0.17818100 0.93436600 1.0
Br Br19 1 0.38185600 0.82181900 0.06563400 1.0
| [
[
3.690845183742827,
3.869885,
10.955045008199384
],
[
-1.3868427144358781e-49,
2.2648860314687503e-33,
5.502006164683709
],
[
3.790320843135064,
7.226623249,
2.6092286354273404
],
[
3.5913695243505908,
0.5131467509999993,
8.29684905160401
],
[
7.2... | [
[
7.381690367485655,
0,
-0.09793464233606745
],
[
-4.739242278318355e-16,
7.73977,
4.739242278318355e-16
],
[
0,
0,
11.004012329367418
]
] | [
11,
11,
11,
11,
11,
11,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.016929 | 4.4469 | 0 | 14 | 14 | [
"Br",
"Na",
"Tb"
] |
mp-18192 | mp-18192 | Sr3Sn5 | # generated using pymatgen
data_Sr3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91375105
_cell_length_b 6.91375105
_cell_length_c 11.00725400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.35460311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn5
_chemical_formula_sum 'Sr6 Sn10'
_cell_volume 513.96179439
_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 0.14591500 0.14591500 0.25000000 1
Sr Sr1 1 0.85408500 0.85408500 0.75000000 1
Sr Sr2 1 0.29722300 0.70277700 0.00000000 1
Sr Sr3 1 0.70277700 0.29722300 0.50000000 1
Sr Sr4 1 0.70277700 0.29722300 0.00000000 1
Sr Sr5 1 0.29722300 0.70277700 0.50000000 1
Sn Sn6 1 0.54253000 0.54253000 0.25000000 1
Sn Sn7 1 0.45747000 0.45747000 0.75000000 1
Sn Sn8 1 0.99230400 0.59149200 0.25000000 1
Sn Sn9 1 0.00769600 0.40850800 0.75000000 1
Sn Sn10 1 0.59149200 0.99230400 0.25000000 1
Sn Sn11 1 0.40850800 0.00769600 0.75000000 1
Sn Sn12 1 0.18780700 0.18780700 0.55323500 1
Sn Sn13 1 0.81219300 0.81219300 0.05323500 1
Sn Sn14 1 0.18780700 0.18780700 0.94676500 1
Sn Sn15 1 0.81219300 0.81219300 0.44676500 1
| # generated using pymatgen
data_Sr3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66863400
_cell_length_b 10.77286400
_cell_length_c 11.00725400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn5
_chemical_formula_sum 'Sr12 Sn20'
_cell_volume 1027.92358953
_cell_formula_units_Z 4
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 0.14591500 0.00000000 0.25000000 1.0
Sr Sr1 1 0.85408500 0.00000000 0.75000000 1.0
Sr Sr2 1 0.50000000 0.79722300 0.00000000 1.0
Sr Sr3 1 0.50000000 0.20277700 0.50000000 1.0
Sr Sr4 1 0.50000000 0.20277700 0.00000000 1.0
Sr Sr5 1 0.50000000 0.79722300 0.50000000 1.0
Sr Sr6 1 0.64591500 0.50000000 0.25000000 1.0
Sr Sr7 1 0.35408500 0.50000000 0.75000000 1.0
Sr Sr8 1 0.00000000 0.29722300 0.00000000 1.0
Sr Sr9 1 0.00000000 0.70277700 0.50000000 1.0
Sr Sr10 1 0.00000000 0.70277700 0.00000000 1.0
Sr Sr11 1 0.00000000 0.29722300 0.50000000 1.0
Sn Sn12 1 0.54253000 0.00000000 0.25000000 1.0
Sn Sn13 1 0.45747000 0.00000000 0.75000000 1.0
Sn Sn14 1 0.79189800 0.20040600 0.25000000 1.0
Sn Sn15 1 0.20810200 0.79959400 0.75000000 1.0
Sn Sn16 1 0.79189800 0.79959400 0.25000000 1.0
Sn Sn17 1 0.20810200 0.20040600 0.75000000 1.0
Sn Sn18 1 0.18780700 0.00000000 0.55323500 1.0
Sn Sn19 1 0.81219300 0.00000000 0.05323500 1.0
Sn Sn20 1 0.18780700 0.00000000 0.94676500 1.0
Sn Sn21 1 0.81219300 0.00000000 0.44676500 1.0
Sn Sn22 1 0.04253000 0.50000000 0.25000000 1.0
Sn Sn23 1 0.95747000 0.50000000 0.75000000 1.0
Sn Sn24 1 0.29189800 0.70040600 0.25000000 1.0
Sn Sn25 1 0.70810200 0.29959400 0.75000000 1.0
Sn Sn26 1 0.29189800 0.29959400 0.25000000 1.0
Sn Sn27 1 0.70810200 0.70040600 0.75000000 1.0
Sn Sn28 1 0.68780700 0.50000000 0.55323500 1.0
Sn Sn29 1 0.31219300 0.50000000 0.05323500 1.0
Sn Sn30 1 0.68780700 0.50000000 0.94676500 1.0
Sn Sn31 1 0.31219300 0.50000000 0.44676500 1.0
| [
[
0.7929714302947486,
0.9854578442083834,
8.2554405
],
[
4.641503642828294,
5.768185333041274,
2.751813500000001
],
[
4.419150377990549,
2.0073380860716745,
11.007254
],
[
1.0153246951324917,
4.746305091177981,
5.503627
],
[
1.0153246951324917,
... | [
[
6.91375105,
0,
4.2334515467420765e-16
],
[
-1.4792759768769586,
6.753643177249656,
4.2334515467420765e-16
],
[
0,
0,
11.007254
]
] | [
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.565356 | 0 | 0 | 63 | 63 | [
"Sn",
"Sr"
] |
mp-1025436 | mp-1025436 | YU2S3O2 | # generated using pymatgen
data_YU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95227676
_cell_length_b 10.95227676
_cell_length_c 10.95227676
_cell_angle_alpha 159.94805508
_cell_angle_beta 159.94805508
_cell_angle_gamma 28.50633954
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU2S3O2
_chemical_formula_sum 'Y1 U2 S3 O2'
_cell_volume 154.37069680
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.31305000 0.31305000 0.00000000 1
U U2 1 0.68695000 0.68695000 0.00000000 1
S S3 1 0.12883000 0.12883000 0.00000000 1
S S4 1 0.87117000 0.87117000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_YU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81346400
_cell_length_b 3.81346400
_cell_length_c 21.23027201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU2S3O2
_chemical_formula_sum 'Y2 U4 S6 O4'
_cell_volume 308.74139404
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
U U2 1 0.00000000 0.00000000 0.68695000 1.0
U U3 1 0.50000000 0.50000000 0.81305000 1.0
U U4 1 0.50000000 0.50000000 0.18695000 1.0
U U5 1 0.00000000 0.00000000 0.31305000 1.0
S S6 1 0.00000000 0.00000000 0.87117000 1.0
S S7 1 0.50000000 0.50000000 0.62883000 1.0
S S8 1 0.50000000 0.50000000 0.00000000 1.0
S S9 1 0.50000000 0.50000000 0.37117000 1.0
S S10 1 0.00000000 0.00000000 0.12883000 1.0
S S11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.00000000 0.75000000 1.0
O O13 1 0.00000000 0.50000000 0.75000000 1.0
O O14 1 0.00000000 0.50000000 0.25000000 1.0
O O15 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.138830173813177,
1.1749998536230692,
6.441550556932653
],
[
2.4990237594664166,
2.578393705307035,
3.182919391045794
],
[
0.46866472222441,
0.4835496921969654,
2.6509022783888634
],
[
3.1691892110551834,
3.269843866733139,
... | [
[
3.755228350271373,
0,
-0.6639034057472957
],
[
-0.11737441699177958,
3.753393558930105,
-0.663903406274256
],
[
0,
0,
10.95227676
]
] | [
39,
92,
92,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.690225 | 0 | 0.017462 | 139 | 139 | [
"O",
"S",
"U",
"Y"
] |
mp-759670 | mp-759670 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49597490
_cell_length_b 10.49597490
_cell_length_c 3.08490300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.99249034
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 204.56231615
_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
Ni Ni0 1 0.00061300 0.99938700 0.00000000 1
Ni Ni1 1 0.49787400 0.50212600 0.50000000 1
Ni Ni2 1 0.16829600 0.83170400 0.50000000 1
Ni Ni3 1 0.33730300 0.66269700 0.00000000 1
Ni Ni4 1 0.66495200 0.33504800 0.00000000 1
Ni Ni5 1 0.83253200 0.16746800 0.50000000 1
O O6 1 0.39841500 0.60158500 0.50000000 1
F F7 1 0.06637700 0.93362300 0.50000000 1
F F8 1 0.69800500 0.69855100 0.00000000 1
F F9 1 0.63763700 0.97113200 0.00000000 1
F F10 1 0.30144900 0.30199500 0.00000000 1
F F11 1 0.97036600 0.63615300 0.00000000 1
F F12 1 0.59939200 0.40060800 0.50000000 1
F F13 1 0.26916500 0.73083500 0.50000000 1
F F14 1 0.73096300 0.26903700 0.50000000 1
F F15 1 0.02886800 0.36236300 0.00000000 1
F F16 1 0.36384700 0.02963400 0.00000000 1
F F17 1 0.93420000 0.06580000 0.50000000 1
| # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66214800
_cell_length_b 19.90672601
_cell_length_c 3.08490300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni12 O2 F22'
_cell_volume 409.12463267
_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
Ni Ni0 1 0.50000000 0.49938700 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00212600 0.50000000 1.0
Ni Ni2 1 0.50000000 0.33170400 0.50000000 1.0
Ni Ni3 1 0.50000000 0.16269700 0.00000000 1.0
Ni Ni4 1 0.00000000 0.33504800 0.00000000 1.0
Ni Ni5 1 0.00000000 0.16746800 0.50000000 1.0
Ni Ni6 1 0.00000000 0.99938700 0.00000000 1.0
Ni Ni7 1 0.00000000 0.50212600 0.50000000 1.0
Ni Ni8 1 0.00000000 0.83170400 0.50000000 1.0
Ni Ni9 1 0.00000000 0.66269700 0.00000000 1.0
Ni Ni10 1 0.50000000 0.83504800 0.00000000 1.0
Ni Ni11 1 0.50000000 0.66746800 0.50000000 1.0
O O12 1 0.50000000 0.10158500 0.50000000 1.0
O O13 1 0.00000000 0.60158500 0.50000000 1.0
F F14 1 0.50000000 0.43362300 0.50000000 1.0
F F15 1 0.30172200 0.00027300 0.00000000 1.0
F F16 1 0.19561550 0.16674750 0.00000000 1.0
F F17 1 0.69827800 0.00027300 0.00000000 1.0
F F18 1 0.69674050 0.33289350 0.00000000 1.0
F F19 1 0.00000000 0.40060800 0.50000000 1.0
F F20 1 0.50000000 0.23083500 0.50000000 1.0
F F21 1 0.00000000 0.26903700 0.50000000 1.0
F F22 1 0.80438450 0.16674750 0.00000000 1.0
F F23 1 0.30325950 0.33289350 0.00000000 1.0
F F24 1 0.00000000 0.06580000 0.50000000 1.0
F F25 1 0.00000000 0.93362300 0.50000000 1.0
F F26 1 0.80172200 0.50027300 0.00000000 1.0
F F27 1 0.69561550 0.66674750 0.00000000 1.0
F F28 1 0.19827800 0.50027300 0.00000000 1.0
F F29 1 0.19674050 0.83289350 0.00000000 1.0
F F30 1 0.50000000 0.90060800 0.50000000 1.0
F F31 1 0.00000000 0.73083500 0.50000000 1.0
F F32 1 0.50000000 0.76903700 0.50000000 1.0
F F33 1 0.30438450 0.66674750 0.00000000 1.0
F F34 1 0.80325950 0.83289350 0.00000000 1.0
F F35 1 0.50000000 0.56580000 0.50000000 1.0
| [
[
1.0153463245636515e-15,
6.313861226740501,
8.370058313113729
],
[
1.5424515000000005,
3.172298501319611,
-1.0170385188303983
],
[
1.542451500000001,
5.254484636807345,
5.204604842861917
],
[
3.084903000000001,
4.1867433670612595,
2.0141574233450403
],
... | [
[
3.084903,
0,
1.8889582923150338e-16
],
[
1.015969113630307e-15,
6.317733997681081,
-2.1143446149078082
],
[
0,
0,
10.4959749
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.155832 | 0.5235 | 0.038084 | 38 | 38 | [
"F",
"Ni",
"O"
] |
mp-1018684 | mp-1018684 | Er2Mg3Ru | # generated using pymatgen
data_Er2Mg3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35828300
_cell_length_b 3.35828300
_cell_length_c 12.49684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Mg3Ru
_chemical_formula_sum 'Er2 Mg3 Ru1'
_cell_volume 140.94018144
_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
Er Er0 1 0.50000000 0.50000000 0.86814100 1
Er Er1 1 0.50000000 0.50000000 0.13185900 1
Mg Mg2 1 0.00000000 0.00000000 0.66476800 1
Mg Mg3 1 0.00000000 0.00000000 0.33523200 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Er2Mg3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35828300
_cell_length_b 3.35828300
_cell_length_c 12.49684100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Mg3Ru
_chemical_formula_sum 'Er2 Mg3 Ru1'
_cell_volume 140.94018144
_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
Er Er0 1 0.50000000 0.50000000 0.86814100 1.0
Er Er1 1 0.50000000 0.50000000 0.13185900 1.0
Mg Mg2 1 0.00000000 0.00000000 0.66476800 1.0
Mg Mg3 1 0.00000000 0.00000000 0.33523200 1.0
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6791415,
1.6791415,
10.849020042581001
],
[
1.6791415,
1.6791415,
1.6478209574190001
],
[
0,
0,
8.307499997888
],
[
0,
0,
4.189341002111999
],
[
1.6791415,
1.6791415,
6.2484205
],
[
0,
0,
0
]
] | [
[
3.358283,
0,
2.0563552632904854e-16
],
[
-2.0563552632904854e-16,
3.358283,
2.0563552632904854e-16
],
[
0,
0,
12.496841
]
] | [
68,
68,
12,
12,
12,
44
] | [
1,
1,
1
] | -0.238923 | 0 | 0.015125 | 123 | 123 | [
"Er",
"Mg",
"Ru"
] |
mp-568228 | mp-568228 | RbLaSi(CN2)4 | # generated using pymatgen
data_RbLaSi(CN2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01689481
_cell_length_b 7.01689481
_cell_length_c 7.01689481
_cell_angle_alpha 104.18894042
_cell_angle_beta 104.18894042
_cell_angle_gamma 120.64781107
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLaSi(CN2)4
_chemical_formula_sum 'Rb1 La1 Si1 C4 N8'
_cell_volume 258.24520506
_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
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.75000000 0.25000000 0.50000000 1
C C3 1 0.05886100 0.14591600 0.46970900 1
C C4 1 0.41084800 0.94113900 0.08705500 1
C C5 1 0.85408400 0.32379300 0.91294500 1
C C6 1 0.67620700 0.58915200 0.53029100 1
N N7 1 0.00456800 0.43064400 0.09980000 1
N N8 1 0.49264400 0.97211600 0.28402000 1
N N9 1 0.79137600 0.50735600 0.47947200 1
N N10 1 0.02788400 0.31190400 0.52052800 1
N N11 1 0.56935600 0.66915700 0.57392500 1
N N12 1 0.09523200 0.99543200 0.42607500 1
N N13 1 0.68809600 0.20862400 0.71598000 1
N N14 1 0.33084300 0.90476800 0.90020000 1
| # generated using pymatgen
data_RbLaSi(CN2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62181799
_cell_length_b 8.62181799
_cell_length_c 6.94807600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLaSi(CN2)4
_chemical_formula_sum 'Rb2 La2 Si2 C8 N16'
_cell_volume 516.49040917
_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
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.00000000 0.50000000 0.25000000 1.0
La La3 1 0.50000000 0.00000000 0.75000000 1.0
Si Si4 1 0.00000000 0.50000000 0.75000000 1.0
Si Si5 1 0.50000000 0.00000000 0.25000000 1.0
C C6 1 0.77838200 0.69132700 0.63246600 1.0
C C7 1 0.80867300 0.27838200 0.86753400 1.0
C C8 1 0.19132700 0.72161800 0.86753400 1.0
C C9 1 0.22161800 0.30867300 0.63246600 1.0
C C10 1 0.27838200 0.19132700 0.13246600 1.0
C C11 1 0.30867300 0.77838200 0.36753400 1.0
C C12 1 0.69132700 0.22161800 0.36753400 1.0
C C13 1 0.72161800 0.80867300 0.13246600 1.0
N N14 1 0.76293800 0.33686200 0.33229400 1.0
N N15 1 0.88174600 0.40227400 0.90963000 1.0
N N16 1 0.09772600 0.38174600 0.59037000 1.0
N N17 1 0.90227400 0.61825400 0.59037000 1.0
N N18 1 0.83686200 0.73706200 0.16770600 1.0
N N19 1 0.16313800 0.26293800 0.16770600 1.0
N N20 1 0.11825400 0.59772600 0.90963000 1.0
N N21 1 0.23706200 0.66313800 0.33229400 1.0
N N22 1 0.26293800 0.83686200 0.83229400 1.0
N N23 1 0.38174600 0.90227400 0.40963000 1.0
N N24 1 0.59772600 0.88174600 0.09037000 1.0
N N25 1 0.40227400 0.11825400 0.09037000 1.0
N N26 1 0.33686200 0.23706200 0.66770600 1.0
N N27 1 0.66313800 0.76293800 0.66770600 1.0
N N28 1 0.61825400 0.09772600 0.40963000 1.0
N N29 1 0.73706200 0.16313800 0.83229400 1.0
| [
[
3.018376779037791,
4.659296357262414e-16,
1.719983032020578
],
[
3.0183767794156355,
3.0482729852317583,
5.228430437235888
],
[
6.036753558453426,
3.048272985231757,
6.948413469256465
],
[
5.499853752105631,
2.863602511240447,
9.540059674772147
],
[
... | [
[
6.036753558075581,
0,
3.439966064041155
],
[
3.0183767797934804,
6.096545970463515,
1.7199830324511978
],
[
0,
0,
7.01689481
]
] | [
37,
57,
14,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.716011 | 3.8911 | 0 | 82 | 82 | [
"C",
"La",
"N",
"Rb",
"Si"
] |
mp-1173150 | mp-1173150 | SrNbO3 | # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75417800
_cell_length_b 5.74073100
_cell_length_c 8.22887100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbO3
_chemical_formula_sum 'Sr4 Nb4 O12'
_cell_volume 271.82584297
_cell_formula_units_Z 4
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 0.00000000 0.00000000 0.99932700 1
Sr Sr1 1 0.00000000 0.00000000 0.49742600 1
Sr Sr2 1 0.50000000 0.50000000 0.50257400 1
Sr Sr3 1 0.50000000 0.50000000 0.00067300 1
Nb Nb4 1 0.50000000 0.00000000 0.24996900 1
Nb Nb5 1 0.50000000 0.00000000 0.75023300 1
Nb Nb6 1 0.00000000 0.50000000 0.24976700 1
Nb Nb7 1 0.00000000 0.50000000 0.75003100 1
O O8 1 0.28120600 0.28186800 0.24965000 1
O O9 1 0.50000000 0.00000000 0.50011600 1
O O10 1 0.71831800 0.71818000 0.75007700 1
O O11 1 0.78120600 0.21813200 0.75035000 1
O O12 1 0.00000000 0.50000000 0.99984700 1
O O13 1 0.00000000 0.50000000 0.49988400 1
O O14 1 0.21831800 0.78182000 0.24992300 1
O O15 1 0.28168200 0.28182000 0.75007700 1
O O16 1 0.50000000 0.00000000 0.00015300 1
O O17 1 0.71879400 0.71813200 0.24965000 1
O O18 1 0.78168200 0.21818000 0.24992300 1
O O19 1 0.21879400 0.78186800 0.75035000 1
| # generated using pymatgen
data_SrNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74745450
_cell_length_b 5.74745450
_cell_length_c 4.11443550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbO3
_chemical_formula_sum 'Sr2 Nb2 O6'
_cell_volume 135.91310748
_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 0.50000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.78164400 0.28164400 0.50000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.21835600 0.71835600 0.50000000 1.0
O O7 1 0.71835600 0.78164400 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.00000000 1.0
O O9 1 0.28164400 0.21835600 0.50000000 1.0
| [
[
0,
0,
0.005538030183000285
],
[
0,
0,
4.135616613954
],
[
2.8703655,
2.877089,
4.0932543860460004
],
[
2.8703655,
2.877089,
8.223332969817
],
[
-1.7617089173560295e-16,
2.877089,
6.171908345001
],
[
-1.7617089173560295e-16,
2.... | [
[
5.740731,
0,
3.5151839219579924e-16
],
[
-3.523417834712059e-16,
5.754178,
3.523417834712059e-16
],
[
0,
0,
8.228871
]
] | [
38,
38,
38,
38,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.179246 | 0 | 0.009587 | 127 | 127 | [
"Nb",
"O",
"Sr"
] |
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