material_id
stringlengths 4
10
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
17.9
| pretty_formula
stringlengths 1
18
| e_above_hull
float64 0
0.08
| elements
stringlengths 5
40
| cif
stringlengths 692
1.73k
| spacegroup.number
int64 1
229
| atomic_numbers
listlengths 1
20
| natoms
int64 1
20
| positions
listlengths 1
20
| cell
listlengths 3
3
| pbc
listlengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-755568
| -1.91439
| 3.0727
|
GaBiO3
| 0.051113
|
['Ga', 'Bi', 'O']
|
# generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64157234
_cell_length_b 5.64157234
_cell_length_c 5.64157261
_cell_angle_alpha 59.33723539
_cell_angle_beta 59.33723539
_cell_angle_gamma 59.33722595
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBiO3
_chemical_formula_sum 'Ga2 Bi2 O6'
_cell_volume 125.04979165
_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
Ga Ga0 1 0.48905600 0.48905600 0.48905600 1
Ga Ga1 1 0.98905600 0.98905600 0.98905600 1
Bi Bi2 1 0.21356900 0.21356900 0.21356900 1
Bi Bi3 1 0.71356900 0.71356900 0.71356900 1
O O4 1 0.27389100 0.81761400 0.67876700 1
O O5 1 0.81761400 0.67876700 0.27389100 1
O O6 1 0.67876700 0.27389100 0.81761400 1
O O7 1 0.31761400 0.77389100 0.17876700 1
O O8 1 0.17876700 0.31761400 0.77389100 1
O O9 1 0.77389100 0.17876700 0.31761400 1
| 161
|
[
31,
31,
83,
83,
8,
8,
8,
8,
8,
8
] | 10
|
[
[
0.489056,
0.489056,
0.489056
],
[
0.989056,
0.989056,
0.989056
],
[
0.213569,
0.213569,
0.213569
],
[
0.713569,
0.713569,
0.713569
],
[
0.273891,
0.817614,
0.678767
],
[
0.817614,
0.678767,
0.273891
],
[
0.678767,
0.273891,
0.817614
],
[
0.317614,
0.773891,
0.178767
],
[
0.178767,
0.317614,
0.773891
],
[
0.773891,
0.178767,
0.317614
]
] |
[
[
4.852789594350375,
0,
2.877111680212952
],
[
1.6389885466477334,
4.5676343320139825,
2.877111680212952
],
[
0,
0,
5.64157261
]
] |
[
true,
true,
true
] |
mp-1096882
| -0.548073
| 0
|
Cr3N2
| 0.032212
|
['Cr', 'N']
|
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48768064
_cell_length_b 5.48768064
_cell_length_c 5.48768050
_cell_angle_alpha 50.95083713
_cell_angle_beta 50.95083713
_cell_angle_gamma 50.95083296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3N2
_chemical_formula_sum 'Cr6 N4'
_cell_volume 91.92532406
_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
Cr Cr0 1 0.75000000 0.42467000 0.07533000 1
Cr Cr1 1 0.07533000 0.75000000 0.42467000 1
Cr Cr2 1 0.42467000 0.07533000 0.75000000 1
Cr Cr3 1 0.57533000 0.92467000 0.25000000 1
Cr Cr4 1 0.25000000 0.57533000 0.92467000 1
Cr Cr5 1 0.92467000 0.25000000 0.57533000 1
N N6 1 0.34064400 0.34064400 0.34064400 1
N N7 1 0.84064400 0.84064400 0.84064400 1
N N8 1 0.65935600 0.65935600 0.65935600 1
N N9 1 0.15935600 0.15935600 0.15935600 1
| 167
|
[
24,
24,
24,
24,
24,
24,
7,
7,
7,
7
] | 10
|
[
[
0.75,
0.42467,
0.07533
],
[
0.07533,
0.75,
0.42467
],
[
0.42467,
0.07533,
0.75
],
[
0.57533,
0.92467,
0.25
],
[
0.25,
0.57533,
0.92467
],
[
0.92467,
0.25,
0.57533
],
[
0.340644,
0.340644,
0.340644
],
[
0.840644,
0.840644,
0.840644
],
[
0.659356,
0.659356,
0.659356
],
[
0.159356,
0.159356,
0.159356
]
] |
[
[
4.261763980214921,
0,
3.457167421976188
],
[
1.6471643859113148,
3.930582871387236,
3.457167421976188
],
[
0,
0,
5.4876805
]
] |
[
true,
true,
true
] |
mp-1183305
| -0.515338
| 0
|
BaSrHg2
| 0.016308
|
['Ba', 'Hg', 'Sr']
|
# generated using pymatgen
data_BaSrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83723860
_cell_length_b 5.83723860
_cell_length_c 5.83723860
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrHg2
_chemical_formula_sum 'Ba1 Sr1 Hg2'
_cell_volume 140.63950850
_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
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
56,
38,
80,
80
] | 4
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
5.055196915551111,
0,
2.9186193000000005
],
[
1.6850656385170373,
4.766085358959346,
2.9186193000000005
],
[
0,
0,
5.8372386
]
] |
[
true,
true,
true
] |
mp-1221656
| -0.468009
| 0
|
MnAl2Ni
| 0
|
['Al', 'Mn', 'Ni']
|
# generated using pymatgen
data_MnAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80449500
_cell_length_b 2.80449500
_cell_length_c 6.40694500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Ni
_chemical_formula_sum 'Mn1 Al2 Ni1'
_cell_volume 50.39185387
_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 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.73593800 1
Al Al2 1 0.00000000 0.00000000 0.26406200 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
| 123
|
[
25,
13,
13,
28
] | 4
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.735938
],
[
0,
0,
0.264062
],
[
0.5,
0.5,
0.5
]
] |
[
[
2.804495,
0,
1.7172579124873782e-16
],
[
4.509971930404879e-16,
2.804495,
1.7172579124873782e-16
],
[
0,
0,
6.406945
]
] |
[
true,
true,
true
] |
mp-632286
| 0.058885
| 0
|
Sb
| 0.058885
|
['Sb']
|
# generated using pymatgen
data_Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 3.16464100
_cell_length_c 4.40773884
_cell_angle_alpha 88.34043171
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb
_chemical_formula_sum Sb2
_cell_volume 60.56536267
_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 0.75000000 0.04335200 0.76353500 1
Sb Sb1 1 0.25000000 0.95664800 0.23646500 1
| 11
|
[
51,
51
] | 2
|
[
[
0.75,
0.043352,
0.763535
],
[
0.25,
0.956648,
0.236465
]
] |
[
[
4.343764,
0,
2.659788339425752e-16
],
[
5.086996212460984e-16,
3.163313577782071,
0.09165079105274393
],
[
0,
0,
4.40773884
]
] |
[
true,
true,
true
] |
mp-1216765
| -0.135247
| 0
|
V2Co9W
| 0.007859
|
['Co', 'V', 'W']
|
# generated using pymatgen
data_V2Co9W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73741210
_cell_length_b 6.73741210
_cell_length_c 6.73741222
_cell_angle_alpha 43.69409715
_cell_angle_beta 43.69409715
_cell_angle_gamma 43.69409535
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Co9W
_chemical_formula_sum 'V2 Co9 W1'
_cell_volume 132.47503700
_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
V V0 1 0.78191100 0.78191100 0.78191100 1
V V1 1 0.99973100 0.99973100 0.99973100 1
Co Co2 1 0.28159100 0.76598400 0.28159100 1
Co Co3 1 0.76598400 0.28159100 0.28159100 1
Co Co4 1 0.28159100 0.28159100 0.76598400 1
Co Co5 1 0.71840500 0.23082700 0.71840500 1
Co Co6 1 0.23082700 0.71840500 0.71840500 1
Co Co7 1 0.71840500 0.71840500 0.23082700 1
Co Co8 1 0.99728500 0.50247300 0.50247300 1
Co Co9 1 0.50247300 0.50247300 0.99728500 1
Co Co10 1 0.50247300 0.99728500 0.50247300 1
W W11 1 0.21932500 0.21932500 0.21932500 1
| 160
|
[
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
74
] | 12
|
[
[
0.781911,
0.781911,
0.781911
],
[
0.999731,
0.999731,
0.999731
],
[
0.281591,
0.765984,
0.281591
],
[
0.765984,
0.281591,
0.281591
],
[
0.281591,
0.281591,
0.765984
],
[
0.718405,
0.230827,
0.718405
],
[
0.230827,
0.718405,
0.718405
],
[
0.718405,
0.718405,
0.230827
],
[
0.997285,
0.502473,
0.502473
],
[
0.502473,
0.502473,
0.997285
],
[
0.502473,
0.997285,
0.502473
],
[
0.219325,
0.219325,
0.219325
]
] |
[
[
4.654257668102694,
0,
4.871407123628005
],
[
1.953065680495312,
4.224647782805581,
4.871407123628005
],
[
0,
0,
6.73741222
]
] |
[
true,
true,
true
] |
mp-1185750
| -0.234271
| 0
|
Mg2AgHg
| 0
|
['Ag', 'Hg', 'Mg']
|
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg2 Ag1 Hg1'
_cell_volume 79.08003482
_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
| 225
|
[
12,
12,
47,
80
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
[
[
4.172451029391995,
0,
2.4089657250000003
],
[
1.3908170097973318,
3.9338245560691605,
2.4089657250000003
],
[
0,
0,
4.81793145
]
] |
[
true,
true,
true
] |
mp-1222453
| -3.135026
| 0.0002
|
LiLa4CuO8
| 0.046671
|
['Cu', 'La', 'Li', 'O']
|
# generated using pymatgen
data_LiLa4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03221085
_cell_length_b 7.03221085
_cell_length_c 7.56149593
_cell_angle_alpha 74.43248294
_cell_angle_beta 74.43248294
_cell_angle_gamma 31.48770029
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa4CuO8
_chemical_formula_sum 'Li1 La4 Cu1 O8'
_cell_volume 187.56382342
_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 0.00000000 0.00000000 0.00000000 1
La La1 1 0.36150700 0.36150700 0.30979700 1
La La2 1 0.36429000 0.36429000 0.82681500 1
La La3 1 0.63849300 0.63849300 0.69020300 1
La La4 1 0.63571000 0.63571000 0.17318500 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.99893300 0.99893300 0.25932400 1
O O7 1 0.00106700 0.00106700 0.74067600 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.18063300 0.18063300 0.40845300 1
O O11 1 0.18162700 0.18162700 0.91010200 1
O O12 1 0.81936700 0.81936700 0.59154700 1
O O13 1 0.81837300 0.81837300 0.08989800 1
| 12
|
[
3,
57,
57,
57,
57,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
|
[
[
0,
0,
0
],
[
0.361507,
0.361507,
0.309797
],
[
0.36429,
0.36429,
0.826815
],
[
0.638493,
0.638493,
0.690203
],
[
0.63571,
0.63571,
0.173185
],
[
0,
0,
0.5
],
[
0.998933,
0.998933,
0.259324
],
[
0.001067,
0.001067,
0.740676
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.180633,
0.180633,
0.408453
],
[
0.181627,
0.181627,
0.910102
],
[
0.819367,
0.819367,
0.591547
],
[
0.818373,
0.818373,
0.089898
]
] |
[
[
6.774233293861137,
0,
1.8872606389158368
],
[
5.699323276794714,
3.661686893529084,
1.8872606389158368
],
[
0,
0,
7.56149593
]
] |
[
true,
true,
true
] |
mp-1095673
| -0.337199
| 0
|
CrCoSi
| 0.079815
|
['Co', 'Cr', 'Si']
|
# generated using pymatgen
data_CrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60066500
_cell_length_b 5.75563000
_cell_length_c 6.71716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoSi
_chemical_formula_sum 'Cr4 Co4 Si4'
_cell_volume 139.20708601
_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 0.25000000 0.02608400 0.32161600 1
Cr Cr1 1 0.25000000 0.52608400 0.17838400 1
Cr Cr2 1 0.75000000 0.97391600 0.67838400 1
Cr Cr3 1 0.75000000 0.47391600 0.82161600 1
Co Co4 1 0.25000000 0.14553800 0.94225200 1
Co Co5 1 0.25000000 0.64553800 0.55774800 1
Co Co6 1 0.75000000 0.85446200 0.05774800 1
Co Co7 1 0.75000000 0.35446200 0.44225200 1
Si Si8 1 0.25000000 0.26062700 0.62482400 1
Si Si9 1 0.25000000 0.76062700 0.87517600 1
Si Si10 1 0.75000000 0.73937300 0.37517600 1
Si Si11 1 0.75000000 0.23937300 0.12482400 1
| 62
|
[
24,
24,
24,
24,
27,
27,
27,
27,
14,
14,
14,
14
] | 12
|
[
[
0.25,
0.026084,
0.321616
],
[
0.25,
0.526084,
0.178384
],
[
0.75,
0.973916,
0.678384
],
[
0.75,
0.473916,
0.821616
],
[
0.25,
0.145538,
0.942252
],
[
0.25,
0.645538,
0.557748
],
[
0.75,
0.854462,
0.057748
],
[
0.75,
0.354462,
0.442252
],
[
0.25,
0.260627,
0.624824
],
[
0.25,
0.760627,
0.875176
],
[
0.75,
0.739373,
0.375176
],
[
0.75,
0.239373,
0.124824
]
] |
[
[
3.600665,
0,
2.204771433525952e-16
],
[
9.25575896615834e-16,
5.75563,
3.52430692828824e-16
],
[
0,
0,
6.717161
]
] |
[
true,
true,
true
] |
mp-1221275
| -0.278449
| 0
|
Na2Zn3GeAs4
| 0.042602
|
['As', 'Ge', 'Na', 'Zn']
|
# generated using pymatgen
data_Na2Zn3GeAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58291030
_cell_length_b 8.58291030
_cell_length_c 7.17896092
_cell_angle_alpha 65.50587103
_cell_angle_beta 65.50587103
_cell_angle_gamma 27.85161106
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Zn3GeAs4
_chemical_formula_sum 'Na2 Zn3 Ge1 As4'
_cell_volume 223.39434934
_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 0.50828800 0.50828800 0.49233300 1
Na Na1 1 0.00420200 0.00420200 0.99414600 1
Zn Zn2 1 0.80264200 0.80264200 0.51840900 1
Zn Zn3 1 0.67249600 0.67249600 0.97860600 1
Zn Zn4 1 0.18102300 0.18102300 0.49969300 1
Ge Ge5 1 0.31339000 0.31339000 0.03038400 1
As As6 1 0.62797200 0.62797200 0.69941000 1
As As7 1 0.14720200 0.14720200 0.19008400 1
As As8 1 0.37016300 0.37016300 0.30156800 1
As As9 1 0.86673700 0.86673700 0.79536700 1
| 8
|
[
11,
11,
30,
30,
30,
32,
33,
33,
33,
33
] | 10
|
[
[
0.508288,
0.508288,
0.492333
],
[
0.004202,
0.004202,
0.994146
],
[
0.802642,
0.802642,
0.518409
],
[
0.672496,
0.672496,
0.978606
],
[
0.181023,
0.181023,
0.499693
],
[
0.31339,
0.31339,
0.030384
],
[
0.627972,
0.627972,
0.69941
],
[
0.147202,
0.147202,
0.190084
],
[
0.370163,
0.370163,
0.301568
],
[
0.866737,
0.866737,
0.795367
]
] |
[
[
7.810480638046622,
0,
3.5584745918082548
],
[
6.717913712296268,
3.9841238875620992,
3.5584745918082548
],
[
0,
0,
7.17896092
]
] |
[
true,
true,
true
] |
mp-1103567
| -0.652526
| 0
|
Zr4NiP
| 0.074203
|
['Ni', 'P', 'Zr']
|
# generated using pymatgen
data_Zr4NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48255900
_cell_length_b 6.48255900
_cell_length_c 5.35538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NiP
_chemical_formula_sum 'Zr8 Ni2 P2'
_cell_volume 225.05236077
_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 0.16146000 0.66160700 0.50000000 1
Zr Zr1 1 0.83854000 0.33839300 0.50000000 1
Zr Zr2 1 0.66160700 0.83854000 0.50000000 1
Zr Zr3 1 0.33839300 0.16146000 0.50000000 1
Zr Zr4 1 0.16146000 0.33839300 0.00000000 1
Zr Zr5 1 0.83854000 0.66160700 0.00000000 1
Zr Zr6 1 0.66160700 0.16146000 0.00000000 1
Zr Zr7 1 0.33839300 0.83854000 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.25000000 1
Ni Ni9 1 0.00000000 0.00000000 0.75000000 1
P P10 1 0.50000000 0.50000000 0.25000000 1
P P11 1 0.50000000 0.50000000 0.75000000 1
| 124
|
[
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
15,
15
] | 12
|
[
[
0.16146,
0.661607,
0.5
],
[
0.83854,
0.338393,
0.5
],
[
0.661607,
0.83854,
0.5
],
[
0.338393,
0.16146,
0.5
],
[
0.16146,
0.338393,
0
],
[
0.83854,
0.661607,
0
],
[
0.661607,
0.16146,
0
],
[
0.338393,
0.83854,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
[
[
6.482559,
0,
3.9694225648169336e-16
],
[
1.0424749955765126e-15,
6.482559,
3.9694225648169336e-16
],
[
0,
0,
5.355384
]
] |
[
true,
true,
true
] |
mp-1227325
| -2.685521
| 1.9918
|
BaSrMgTeO6
| 0.007189
|
['Ba', 'Mg', 'O', 'Sr', 'Te']
|
# generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMgTeO6
_chemical_formula_sum 'Ba1 Sr1 Mg1 Te1 O6'
_cell_volume 134.28802140
_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
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74015500 0.74015500 0.25984500 1
O O5 1 0.25984500 0.74015500 0.25984500 1
O O6 1 0.74015500 0.25984500 0.25984500 1
O O7 1 0.25984500 0.25984500 0.74015500 1
O O8 1 0.74015500 0.25984500 0.74015500 1
O O9 1 0.25984500 0.74015500 0.74015500 1
| 216
|
[
56,
38,
12,
52,
8,
8,
8,
8,
8,
8
] | 10
|
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.740155,
0.740155,
0.259845
],
[
0.259845,
0.740155,
0.259845
],
[
0.740155,
0.259845,
0.259845
],
[
0.259845,
0.259845,
0.740155
],
[
0.740155,
0.259845,
0.740155
],
[
0.259845,
0.740155,
0.740155
]
] |
[
[
4.977921641976506,
0,
2.8740044000000005
],
[
1.6593072139921687,
4.693229532342481,
2.8740044000000005
],
[
0,
0,
5.7480088
]
] |
[
true,
true,
true
] |
mp-6732
| -2.94292
| 0
|
La2MgIrO6
| 0
|
['Ir', 'La', 'Mg', 'O']
|
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71753800
_cell_length_b 5.59841100
_cell_length_c 9.72872952
_cell_angle_alpha 54.94272960
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La4 Mg2 Ir2 O12'
_cell_volume 254.91195397
_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
La La0 1 0.54856200 0.73826300 0.75078200 1
La La1 1 0.04856200 0.26173700 0.74921800 1
La La2 1 0.95143800 0.73826300 0.25078200 1
La La3 1 0.45143800 0.26173700 0.24921800 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1
Ir Ir6 1 0.50000000 0.00000000 0.00000000 1
Ir Ir7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.52292200 0.83910000 0.24810400 1
O O9 1 0.02292200 0.16090000 0.25189600 1
O O10 1 0.47707800 0.16090000 0.75189600 1
O O11 1 0.97707800 0.83910000 0.74810400 1
O O12 1 0.79426300 0.66120800 0.54701900 1
O O13 1 0.29426300 0.33879200 0.95298100 1
O O14 1 0.20573700 0.33879200 0.45298100 1
O O15 1 0.70573700 0.66120800 0.04701900 1
O O16 1 0.21099500 0.75070700 0.04718200 1
O O17 1 0.71099500 0.24929300 0.45281800 1
O O18 1 0.78900500 0.24929300 0.95281800 1
O O19 1 0.28900500 0.75070700 0.54718200 1
| 14
|
[
57,
57,
57,
57,
12,
12,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.548562,
0.738263,
0.750782
],
[
0.048562,
0.261737,
0.749218
],
[
0.951438,
0.738263,
0.250782
],
[
0.451438,
0.261737,
0.249218
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.522922,
0.8391,
0.248104
],
[
0.022922,
0.1609,
0.251896
],
[
0.477078,
0.1609,
0.751896
],
[
0.977078,
0.8391,
0.748104
],
[
0.794263,
0.661208,
0.547019
],
[
0.294263,
0.338792,
0.952981
],
[
0.205737,
0.338792,
0.452981
],
[
0.705737,
0.661208,
0.047019
],
[
0.210995,
0.750707,
0.047182
],
[
0.710995,
0.249293,
0.452818
],
[
0.789005,
0.249293,
0.952818
],
[
0.289005,
0.750707,
0.547182
]
] |
[
[
5.717538,
0,
3.50098230535168e-16
],
[
-2.80611760788809e-16,
4.582737830763643,
3.2156989441502053
],
[
0,
0,
9.72872952
]
] |
[
true,
true,
true
] |
mp-768221
| -2.773301
| 3.1467
|
YBiO3
| 0.033022
|
['Bi', 'O', 'Y']
|
# generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16586678
_cell_length_b 6.16586678
_cell_length_c 6.16586669
_cell_angle_alpha 58.51184125
_cell_angle_beta 58.51184125
_cell_angle_gamma 58.51183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiO3
_chemical_formula_sum 'Y2 Bi2 O6'
_cell_volume 160.11286608
_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 0.77654400 0.77654400 0.77654400 1
Y Y1 1 0.27654400 0.27654400 0.27654400 1
Bi Bi2 1 0.99023200 0.99023200 0.99023200 1
Bi Bi3 1 0.49023200 0.49023200 0.49023200 1
O O4 1 0.14786300 0.59067900 0.91627100 1
O O5 1 0.09067900 0.64786300 0.41627100 1
O O6 1 0.41627100 0.09067900 0.64786300 1
O O7 1 0.91627100 0.14786300 0.59067900 1
O O8 1 0.59067900 0.91627100 0.14786300 1
O O9 1 0.64786300 0.41627100 0.09067900 1
| 161
|
[
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] | 10
|
[
[
0.776544,
0.776544,
0.776544
],
[
0.276544,
0.276544,
0.276544
],
[
0.990232,
0.990232,
0.990232
],
[
0.490232,
0.490232,
0.490232
],
[
0.147863,
0.590679,
0.916271
],
[
0.090679,
0.647863,
0.416271
],
[
0.416271,
0.090679,
0.647863
],
[
0.916271,
0.147863,
0.590679
],
[
0.590679,
0.916271,
0.147863
],
[
0.647863,
0.416271,
0.090679
]
] |
[
[
5.257931368297626,
0,
3.220569961199324
],
[
1.8040438858440775,
4.938751657218325,
3.220569961199324
],
[
0,
0,
6.16586669
]
] |
[
true,
true,
true
] |
mp-21419
| 0.018563
| 0
|
CeMg2
| 0.043637
|
['Ce', 'Mg']
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09889781
_cell_length_b 6.09889781
_cell_length_c 6.09889781
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 160.41281948
_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 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.62500000 0.62500000 0.62500000 1
Mg Mg3 1 0.12500000 0.62500000 0.62500000 1
Mg Mg4 1 0.62500000 0.12500000 0.62500000 1
Mg Mg5 1 0.62500000 0.62500000 0.12500000 1
| 227
|
[
58,
58,
12,
12,
12,
12
] | 6
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
]
] |
[
[
5.281800438545279,
0,
3.049448905000001
],
[
1.7606001461817598,
4.979729209292596,
3.049448905000001
],
[
0,
0,
6.09889781
]
] |
[
true,
true,
true
] |
mp-11258
| -0.85406
| 0
|
TbAu
| 0.020839
|
['Au', 'Tb']
|
# generated using pymatgen
data_TbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62207500
_cell_length_b 3.62207500
_cell_length_c 3.62207500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAu
_chemical_formula_sum 'Tb1 Au1'
_cell_volume 47.51954966
_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
Au Au1 1 0.00000000 0.00000000 0.00000000 1
| 221
|
[
65,
79
] | 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
[
[
3.622075,
0,
2.2178812775108249e-16
],
[
5.824740846327503e-16,
3.622075,
2.2178812775108249e-16
],
[
0,
0,
3.622075
]
] |
[
true,
true,
true
] |
mp-850956
| -2.06195
| 0.0755
|
Li2Mn3Cr3O12
| 0.074943
|
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3Cr3O12
_chemical_formula_sum 'Li2 Mn3 Cr3 O12'
_cell_volume 223.82220294
_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 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Mn Mn2 1 0.33177700 0.00000000 0.50000000 1
Mn Mn3 1 0.66822300 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.50000000 0.50000000 0.50000000 1
Cr Cr6 1 0.82889100 0.50000000 0.50000000 1
Cr Cr7 1 0.17110900 0.50000000 0.50000000 1
O O8 1 0.50000000 0.78094700 0.70257000 1
O O9 1 0.83685700 0.76890700 0.70252400 1
O O10 1 0.16314300 0.76890700 0.70252400 1
O O11 1 0.33515600 0.25307100 0.70293500 1
O O12 1 0.66484400 0.25307100 0.70293500 1
O O13 1 0.00000000 0.27124700 0.69260100 1
O O14 1 0.33515600 0.74692900 0.29706500 1
O O15 1 0.66484400 0.74692900 0.29706500 1
O O16 1 0.00000000 0.72875300 0.30739900 1
O O17 1 0.50000000 0.21905300 0.29743000 1
O O18 1 0.83685700 0.23109300 0.29747600 1
O O19 1 0.16314300 0.23109300 0.29747600 1
| 10
|
[
3,
3,
25,
25,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.331777,
0,
0.5
],
[
0.668223,
0,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.828891,
0.5,
0.5
],
[
0.171109,
0.5,
0.5
],
[
0.5,
0.780947,
0.70257
],
[
0.836857,
0.768907,
0.702524
],
[
0.163143,
0.768907,
0.702524
],
[
0.335156,
0.253071,
0.702935
],
[
0.664844,
0.253071,
0.702935
],
[
0,
0.271247,
0.692601
],
[
0.335156,
0.746929,
0.297065
],
[
0.664844,
0.746929,
0.297065
],
[
0,
0.728753,
0.307399
],
[
0.5,
0.219053,
0.29743
],
[
0.836857,
0.231093,
0.297476
],
[
0.163143,
0.231093,
0.297476
]
] |
[
[
8.803145,
0,
5.390371673340014e-16
],
[
-2.960825403722993e-16,
4.835394835122151,
1.6742754932776251
],
[
0,
0,
5.25815481
]
] |
[
true,
true,
true
] |
mp-849731
| -2.740893
| 1.3877
|
LiTiV2O6
| 0.072045
|
['Li', 'O', 'Ti', 'V']
|
# generated using pymatgen
data_LiTiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02463457
_cell_length_b 12.54719310
_cell_length_c 6.02511660
_cell_angle_alpha 102.82076524
_cell_angle_beta 89.97221962
_cell_angle_gamma 90.01686328
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiV2O6
_chemical_formula_sum 'Li2 Ti2 V4 O12'
_cell_volume 222.95655124
_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 0.49810400 0.16709100 0.83421500 1
Li Li1 1 0.99810600 0.66707100 0.83411100 1
Ti Ti2 1 0.00032400 0.34945100 0.63122700 1
Ti Ti3 1 0.50028100 0.84955200 0.63130500 1
V V4 1 0.00054500 0.98691800 0.02638100 1
V V5 1 0.49987000 0.16242500 0.33808700 1
V V6 1 0.50052300 0.48686300 0.02638100 1
V V7 1 0.99985600 0.66266400 0.33790700 1
O O8 1 0.00076900 0.49676000 0.79595700 1
O O9 1 0.50078200 0.99677400 0.79594100 1
O O10 1 0.50029400 0.33384100 0.43381400 1
O O11 1 0.00043800 0.83394200 0.43385400 1
O O12 1 0.99993000 0.14663200 0.09749000 1
O O13 1 0.49993200 0.64666600 0.09749300 1
O O14 1 0.50017200 0.34060300 0.87362300 1
O O15 1 0.00011000 0.84060400 0.87369700 1
O O16 1 0.99975400 0.18457900 0.57358800 1
O O17 1 0.49980400 0.68456300 0.57335900 1
O O18 1 0.50019400 0.99758200 0.23379800 1
O O19 1 0.00020900 0.49755400 0.23373100 1
| 8
|
[
3,
3,
22,
22,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.498104,
0.167091,
0.834215
],
[
0.998106,
0.667071,
0.834111
],
[
0.000324,
0.349451,
0.631227
],
[
0.500281,
0.849552,
0.631305
],
[
0.000545,
0.986918,
0.026381
],
[
0.49987,
0.162425,
0.338087
],
[
0.500523,
0.486863,
0.026381
],
[
0.999856,
0.662664,
0.337907
],
[
0.000769,
0.49676,
0.795957
],
[
0.500782,
0.996774,
0.795941
],
[
0.500294,
0.333841,
0.433814
],
[
0.000438,
0.833942,
0.433854
],
[
0.99993,
0.146632,
0.09749
],
[
0.499932,
0.646666,
0.097493
],
[
0.500172,
0.340603,
0.873623
],
[
0.00011,
0.840604,
0.873697
],
[
0.999754,
0.184579,
0.573588
],
[
0.499804,
0.684563,
0.573359
],
[
0.500194,
0.997582,
0.233798
],
[
0.000209,
0.497554,
0.233731
]
] |
[
[
3.0246342144718388,
0,
0.0014665215333057675
],
[
-0.0023429201298675734,
12.23437875752842,
-2.7842459691539867
],
[
0,
0,
6.0251166
]
] |
[
true,
true,
true
] |
mp-559847
| -0.548182
| 1.2689
|
Ag5P(S2Cl)2
| 0
|
['Ag', 'P', 'S', 'Cl']
|
# generated using pymatgen
data_Ag5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45252596
_cell_length_b 6.45252596
_cell_length_c 7.48753600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.21661694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag5P(S2Cl)2
_chemical_formula_sum 'Ag5 P1 S4 Cl2'
_cell_volume 266.60803775
_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
Ag Ag0 1 0.32011200 0.93816600 0.78127500 1
Ag Ag1 1 0.59532000 0.59532000 0.50000000 1
Ag Ag2 1 0.32011200 0.93816600 0.21872600 1
Ag Ag3 1 0.93816600 0.32011200 0.21872600 1
Ag Ag4 1 0.93816600 0.32011200 0.78127400 1
P P5 1 0.53888300 0.53888300 0.00000000 1
S S6 1 0.34997800 0.34997800 0.77218900 1
S S7 1 0.34997800 0.34997800 0.22781100 1
S S8 1 0.88526600 0.58930500 0.00000000 1
S S9 1 0.58930500 0.88526600 0.00000000 1
Cl Cl10 1 0.71200600 0.05651900 0.50000000 1
Cl Cl11 1 0.05651900 0.71200600 0.50000000 1
| 38
|
[
47,
47,
47,
47,
47,
15,
16,
16,
16,
16,
17,
17
] | 12
|
[
[
0.320112,
0.938166,
0.781275
],
[
0.59532,
0.59532,
0.5
],
[
0.320112,
0.938166,
0.218726
],
[
0.938166,
0.320112,
0.218726
],
[
0.938166,
0.320112,
0.781274
],
[
0.538883,
0.538883,
0
],
[
0.349978,
0.349978,
0.772189
],
[
0.349978,
0.349978,
0.227811
],
[
0.885266,
0.589305,
0
],
[
0.589305,
0.885266,
0
],
[
0.712006,
0.056519,
0.5
],
[
0.056519,
0.712006,
0.5
]
] |
[
[
6.45252596,
0,
3.951032631664601e-16
],
[
-3.3441832829123914,
5.518290444944269,
3.951032631664601e-16
],
[
0,
0,
7.487536
]
] |
[
true,
true,
true
] |
mp-1106203
| -0.640792
| 0.2712
|
Ce(Tl3Te2)3
| 0.031282
|
['Ce', 'Te', 'Tl']
|
# generated using pymatgen
data_Ce(Tl3Te2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07549600
_cell_length_b 9.07549600
_cell_length_c 9.37207720
_cell_angle_alpha 118.95859564
_cell_angle_beta 118.95858866
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Tl3Te2)3
_chemical_formula_sum 'Ce1 Tl9 Te6'
_cell_volume 562.57824607
_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
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.79604000 0.31459200 0.31432100 1
Tl Tl3 1 0.51828100 0.99972900 0.31432100 1
Tl Tl4 1 0.99972900 0.79604000 0.31432100 1
Tl Tl5 1 0.31459200 0.51828100 0.31432100 1
Tl Tl6 1 0.20396000 0.68540800 0.68567900 1
Tl Tl7 1 0.48171900 0.00027100 0.68567900 1
Tl Tl8 1 0.00027100 0.20396000 0.68567900 1
Tl Tl9 1 0.68540800 0.48171900 0.68567900 1
Te Te10 1 0.23735800 0.23735800 0.47471500 1
Te Te11 1 0.76264200 0.76264200 0.52528500 1
Te Te12 1 0.84850900 0.32502500 0.00000000 1
Te Te13 1 0.15149100 0.67497500 0.00000000 1
Te Te14 1 0.67497500 0.84850900 0.00000000 1
Te Te15 1 0.32502500 0.15149100 0.00000000 1
| 87
|
[
58,
81,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52
] | 16
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.79604,
0.314592,
0.314321
],
[
0.518281,
0.999729,
0.314321
],
[
0.999729,
0.79604,
0.314321
],
[
0.314592,
0.518281,
0.314321
],
[
0.20396,
0.685408,
0.685679
],
[
0.481719,
0.000271,
0.685679
],
[
0.000271,
0.20396,
0.685679
],
[
0.685408,
0.481719,
0.685679
],
[
0.237358,
0.237358,
0.474715
],
[
0.762642,
0.762642,
0.525285
],
[
0.848509,
0.325025,
0
],
[
0.151491,
0.674975,
0
],
[
0.674975,
0.848509,
0
],
[
0.325025,
0.151491,
0
]
] |
[
[
7.940785661630539,
0,
-4.394149601693008
],
[
-2.4315673279233345,
7.559335205699231,
-4.394150569071106
],
[
0,
0,
9.3720772
]
] |
[
true,
true,
true
] |
mp-754382
| 0.003787
| 16.5964
|
He
| 0.003787
|
['He']
|
# generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71543415
_cell_length_b 2.71543415
_cell_length_c 2.47123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000367
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He1
_cell_volume 15.78058276
_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
He He0 1 0.00000000 0.00000000 0.00000000 1
| 191
|
[
2
] | 1
|
[
[
0,
0,
0
]
] |
[
[
2.71543415,
0,
1.662723870046457e-16
],
[
-1.3577172256306438,
2.351634869237155,
1.662723870046457e-16
],
[
0,
0,
2.471234
]
] |
[
true,
true,
true
] |
mp-560262
| -0.848908
| 0.1306
|
Zn(InS2)2
| 0.059375
|
['In', 'S', 'Zn']
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63013894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1
In In2 1 0.66666700 0.33333300 0.59735500 1
In In3 1 0.33333300 0.66666700 0.09735500 1
In In4 1 0.33333300 0.66666700 0.75556200 1
In In5 1 0.66666700 0.33333300 0.25556200 1
S S6 1 0.33333300 0.66666700 0.93172300 1
S S7 1 0.66666700 0.33333300 0.43172300 1
S S8 1 0.66666700 0.33333300 0.69435800 1
S S9 1 0.00000000 0.00000000 0.80514000 1
S S10 1 0.00000000 0.00000000 0.05447300 1
S S11 1 0.33333300 0.66666700 0.19435800 1
S S12 1 0.00000000 0.00000000 0.30514000 1
S S13 1 0.00000000 0.00000000 0.55447300 1
| 186
|
[
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
|
[
[
0,
0,
0.911889
],
[
0,
0,
0.411889
],
[
0.6666666666666666,
0.3333333333333333,
0.597355
],
[
0.3333333333333333,
0.6666666666666666,
0.097355
],
[
0.3333333333333333,
0.6666666666666666,
0.755562
],
[
0.6666666666666666,
0.3333333333333333,
0.255562
],
[
0.3333333333333333,
0.6666666666666666,
0.931723
],
[
0.6666666666666666,
0.3333333333333333,
0.431723
],
[
0.6666666666666666,
0.3333333333333333,
0.694358
],
[
0,
0,
0.80514
],
[
0,
0,
0.054473
],
[
0.3333333333333333,
0.6666666666666666,
0.194358
],
[
0,
0,
0.30514
],
[
0,
0,
0.554473
]
] |
[
[
3.92475875,
0,
2.4032216203065333e-16
],
[
-1.962380127211886,
3.3989403469354134,
2.4032216203065333e-16
],
[
0,
0,
25.309566
]
] |
[
true,
true,
true
] |
mp-21521
| -1.540856
| 1.6807
|
Cs2PbO3
| 0
|
['Cs', 'Pb', 'O']
|
# generated using pymatgen
data_Cs2PbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02035996
_cell_length_b 7.02035996
_cell_length_c 6.21160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.50227445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PbO3
_chemical_formula_sum 'Cs4 Pb2 O6'
_cell_volume 284.83509146
_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 0.80785300 0.48264800 0.25404800 1
Cs Cs1 1 0.51735200 0.19214700 0.75404900 1
Cs Cs2 1 0.19214700 0.51735200 0.75404900 1
Cs Cs3 1 0.48264800 0.80785300 0.25404900 1
Pb Pb4 1 0.91216000 0.91216000 0.73480300 1
Pb Pb5 1 0.08784000 0.08784000 0.23480300 1
O O6 1 0.65185600 0.65185600 0.69037900 1
O O7 1 0.34814400 0.34814400 0.19037900 1
O O8 1 0.10906800 0.86135700 0.99186100 1
O O9 1 0.89093200 0.13864300 0.49186100 1
O O10 1 0.86135700 0.10906800 0.99186100 1
O O11 1 0.13864300 0.89093200 0.49186100 1
| 36
|
[
55,
55,
55,
55,
82,
82,
8,
8,
8,
8,
8,
8
] | 12
|
[
[
0.807853,
0.482648,
0.254048
],
[
0.517352,
0.192147,
0.754049
],
[
0.192147,
0.517352,
0.754049
],
[
0.482648,
0.807853,
0.254049
],
[
0.91216,
0.91216,
0.734803
],
[
0.08784,
0.08784,
0.234803
],
[
0.651856,
0.651856,
0.690379
],
[
0.348144,
0.348144,
0.190379
],
[
0.109068,
0.861357,
0.991861
],
[
0.890932,
0.138643,
0.491861
],
[
0.861357,
0.109068,
0.991861
],
[
0.138643,
0.890932,
0.491861
]
] |
[
[
7.02035996,
0,
4.2987306769381204e-16
],
[
-2.5732298285091217,
6.531764096906908,
4.2987306769381204e-16
],
[
0,
0,
6.211602
]
] |
[
true,
true,
true
] |
mp-1018020
| -0.363437
| 0
|
NiAgSe2
| 0.077254
|
['Ni', 'Ag', 'Se']
|
# generated using pymatgen
data_NiAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23260319
_cell_length_b 7.23260319
_cell_length_c 7.23260333
_cell_angle_alpha 29.15958771
_cell_angle_beta 29.15958771
_cell_angle_gamma 29.15958416
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgSe2
_chemical_formula_sum 'Ni1 Ag1 Se2'
_cell_volume 79.46382986
_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 0.99714100 0.99714100 0.99714100 1
Ag Ag1 1 0.14892800 0.14892800 0.14892800 1
Se Se2 1 0.27231900 0.27231900 0.27231900 1
Se Se3 1 0.72561200 0.72561200 0.72561200 1
| 160
|
[
28,
47,
34,
34
] | 4
|
[
[
0.997141,
0.997141,
0.997141
],
[
0.148928,
0.148928,
0.148928
],
[
0.272319,
0.272319,
0.272319
],
[
0.725612,
0.725612,
0.725612
]
] |
[
[
3.524041365053342,
0,
6.315986174889172
],
[
1.6428132858298046,
3.1176965937223753,
6.315986174889172
],
[
0,
0,
7.23260333
]
] |
[
true,
true,
true
] |
mp-570558
| -2.021577
| 0
|
Rb2NbCl6
| 0
|
['Rb', 'Nb', 'Cl']
|
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb2 Nb1 Cl6'
_cell_volume 274.06502752
_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 0.75000000 0.25000000 0.50000000 1
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.24077600 0.24077600 0.00000000 1
Cl Cl4 1 0.75922400 0.75922400 0.00000000 1
Cl Cl5 1 0.76528000 0.23472000 0.00000000 1
Cl Cl6 1 0.76528000 0.76528000 0.53056000 1
Cl Cl7 1 0.23472000 0.76528000 0.00000000 1
Cl Cl8 1 0.23472000 0.23472000 0.46944000 1
| 139
|
[
37,
37,
41,
17,
17,
17,
17,
17,
17
] | 9
|
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0,
0
],
[
0.240776,
0.240776,
0
],
[
0.759224,
0.759224,
0
],
[
0.76528,
0.23472,
0
],
[
0.76528,
0.76528,
0.53056
],
[
0.23472,
0.76528,
0
],
[
0.23472,
0.23472,
0.46944
]
] |
[
[
6.346825703045024,
0,
-3.51498292935848
],
[
-2.204078370686777,
5.951826193757987,
-3.51498292935848
],
[
0,
0,
7.25515689
]
] |
[
true,
true,
true
] |
mp-1227213
| -0.120881
| 0
|
Ce4UC10
| 0.072775
|
['C', 'Ce', 'U']
|
# generated using pymatgen
data_Ce4UC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73153400
_cell_length_b 6.23027500
_cell_length_c 9.95741253
_cell_angle_alpha 108.23082958
_cell_angle_beta 100.79960723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4UC10
_chemical_formula_sum 'Ce4 U1 C10'
_cell_volume 215.55356422
_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 0.59640100 0.59640100 0.19280200 1
Ce Ce1 1 0.19500100 0.19500100 0.39000200 1
Ce Ce2 1 0.80499900 0.80499900 0.60999800 1
Ce Ce3 1 0.40359900 0.40359900 0.80719800 1
U U4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.40583400 0.79819100 0.81166800 1
C C6 1 0.20063300 0.59637200 0.40126500 1
C C7 1 0.00000000 0.39111700 0.00000000 1
C C8 1 0.79936700 0.19510700 0.59873400 1
C C9 1 0.59416600 0.98652300 0.18833200 1
C C10 1 0.79936700 0.40362800 0.59873400 1
C C11 1 0.59416600 0.20180900 0.18833200 1
C C12 1 0.40583400 0.01347700 0.81166800 1
C C13 1 0.20063300 0.80489300 0.40126500 1
C C14 1 0.00000000 0.60888300 0.00000000 1
| 71
|
[
58,
58,
58,
58,
92,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 15
|
[
[
0.596401,
0.596401,
0.192802
],
[
0.195001,
0.195001,
0.390002
],
[
0.804999,
0.804999,
0.609998
],
[
0.403599,
0.403599,
0.807198
],
[
0,
0,
0
],
[
0.405834,
0.798191,
0.811668
],
[
0.200633,
0.596372,
0.401265
],
[
0,
0.391117,
0
],
[
0.799367,
0.195107,
0.598734
],
[
0.594166,
0.986523,
0.188332
],
[
0.799367,
0.403628,
0.598734
],
[
0.594166,
0.201809,
0.188332
],
[
0.405834,
0.013477,
0.811668
],
[
0.200633,
0.804893,
0.401265
],
[
0,
0.608883,
0
]
] |
[
[
3.665443067016554,
0,
-0.6991946192701126
],
[
-0.37180006959583634,
5.905847520575567,
-1.9491168121959646
],
[
0,
0,
9.95741253
]
] |
[
true,
true,
true
] |
mvc-16572
| -2.609684
| 1.1044
|
CaMoO3
| 0.009695
|
['Ca', 'Mo', 'O']
|
# generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoO3
_chemical_formula_sum 'Ca4 Mo4 O12'
_cell_volume 251.89585819
_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 0.00990000 0.04819300 0.75174400 1
Ca Ca1 1 0.51381700 0.44420700 0.24938700 1
Ca Ca2 1 0.48618300 0.55579300 0.75061300 1
Ca Ca3 1 0.99010000 0.95180700 0.24825600 1
Mo Mo4 1 0.50000000 0.00000000 0.00000000 1
Mo Mo5 1 0.00000000 0.50000000 0.00000000 1
Mo Mo6 1 0.00000000 0.50000000 0.50000000 1
Mo Mo7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.28847300 0.30973500 0.54775300 1
O O9 1 0.81007400 0.20899400 0.44318600 1
O O10 1 0.19339200 0.79377900 0.94759800 1
O O11 1 0.69847800 0.69989900 0.05612600 1
O O12 1 0.71152700 0.69026500 0.45224700 1
O O13 1 0.18992600 0.79100600 0.55681400 1
O O14 1 0.80660800 0.20622100 0.05240200 1
O O15 1 0.30152200 0.30010100 0.94387400 1
O O16 1 0.89804600 0.45826100 0.74471300 1
O O17 1 0.39842200 0.03986800 0.24296400 1
O O18 1 0.60157800 0.96013200 0.75703600 1
O O19 1 0.10195400 0.54173900 0.25528700 1
| 2
|
[
20,
20,
20,
20,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.0099,
0.048193,
0.751744
],
[
0.513817,
0.444207,
0.249387
],
[
0.486183,
0.555793,
0.750613
],
[
0.9901,
0.951807,
0.248256
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.288473,
0.309735,
0.547753
],
[
0.810074,
0.208994,
0.443186
],
[
0.193392,
0.793779,
0.947598
],
[
0.698478,
0.699899,
0.056126
],
[
0.711527,
0.690265,
0.452247
],
[
0.189926,
0.791006,
0.556814
],
[
0.806608,
0.206221,
0.052402
],
[
0.301522,
0.300101,
0.943874
],
[
0.898046,
0.458261,
0.744713
],
[
0.398422,
0.039868,
0.242964
],
[
0.601578,
0.960132,
0.757036
],
[
0.101954,
0.541739,
0.255287
]
] |
[
[
5.504764876790176,
0,
0.010557077353285023
],
[
0.07269133840634054,
5.729820589978182,
0.019707692936817324
],
[
0,
0,
7.98621926
]
] |
[
true,
true,
true
] |
mp-864657
| -1.645124
| 2.2173
|
HoI3
| 0
|
['Ho', 'I']
|
# generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoI3
_chemical_formula_sum 'Ho2 I6'
_cell_volume 476.21246744
_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
Ho Ho0 1 0.33333300 0.66666700 0.75000000 1
Ho Ho1 1 0.66666700 0.33333300 0.25000000 1
I I2 1 0.21987800 0.43975600 0.25000000 1
I I3 1 0.56024400 0.78012200 0.25000000 1
I I4 1 0.21987800 0.78012200 0.25000000 1
I I5 1 0.78012200 0.56024400 0.75000000 1
I I6 1 0.43975600 0.21987800 0.75000000 1
I I7 1 0.78012200 0.21987800 0.75000000 1
| 194
|
[
67,
67,
53,
53,
53,
53,
53,
53
] | 8
|
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.219878,
0.439756,
0.25
],
[
0.560244,
0.780122,
0.25
],
[
0.219878,
0.780122,
0.25
],
[
0.780122,
0.560244,
0.75
],
[
0.439756,
0.219878,
0.75
],
[
0.780122,
0.219878,
0.75
]
] |
[
[
11.75706751,
0,
7.199127546740422e-16
],
[
-5.878533268080037,
10.181919418792011,
7.199127546740422e-16
],
[
0,
0,
3.978067
]
] |
[
true,
true,
true
] |
mp-865730
| -0.350654
| 0
|
TiZnAu2
| 0
|
['Ti', 'Zn', 'Au']
|
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti1 Zn1 Au2'
_cell_volume 66.98953397
_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
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
22,
30,
79,
79
] | 4
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
3.94794672599584,
0,
2.2793481050000004
],
[
1.3159822419986134,
3.7221598689531827,
2.2793481050000004
],
[
0,
0,
4.55869621
]
] |
[
true,
true,
true
] |
mp-1177618
| -2.306694
| 1.7173
|
Li3MnCr3O8
| 0.017146
|
['Cr', 'Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li3MnCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32100753
_cell_length_b 10.32099945
_cell_length_c 14.60925249
_cell_angle_alpha 19.32594088
_cell_angle_beta 19.32589881
_cell_angle_gamma 33.30940721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnCr3O8
_chemical_formula_sum 'Li3 Mn1 Cr3 O8'
_cell_volume 147.60655655
_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 0.00000200 0.50000100 0.49999800 1
Li Li1 1 0.50000200 0.00000200 0.49999800 1
Li Li2 1 0.50000200 0.50000100 0.49999800 1
Mn Mn3 1 0.00000100 0.99999100 0.00000700 1
Cr Cr4 1 0.00000200 0.49999700 0.00000100 1
Cr Cr5 1 0.49999400 0.00000200 0.00000400 1
Cr Cr6 1 0.49998300 0.50000500 0.00000700 1
O O7 1 0.99999500 0.99999100 0.25915200 1
O O8 1 0.99998000 0.52251800 0.24670200 1
O O9 1 0.52251900 0.99997800 0.24670300 1
O O10 1 0.00001100 0.00000900 0.74084400 1
O O11 1 0.47745900 0.47745600 0.29175700 1
O O12 1 0.00002500 0.47748600 0.75329100 1
O O13 1 0.47748600 0.00002400 0.75329200 1
O O14 1 0.52253900 0.52254000 0.70824700 1
| 166
|
[
3,
3,
3,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
|
[
[
0.000002,
0.500001,
0.499998
],
[
0.500002,
0.000002,
0.499998
],
[
0.500002,
0.500001,
0.499998
],
[
0.000001,
0.999991,
0.000007
],
[
0.000002,
0.499997,
0.000001
],
[
0.499994,
0.000002,
0.000004
],
[
0.499983,
0.500005,
0.000007
],
[
0.999995,
0.999991,
0.259152
],
[
0.99998,
0.522518,
0.246702
],
[
0.522519,
0.999978,
0.246703
],
[
0.000011,
0.000009,
0.740844
],
[
0.477459,
0.477456,
0.291757
],
[
0.000025,
0.477486,
0.753291
],
[
0.477486,
0.000024,
0.753292
],
[
0.522539,
0.52254,
0.708247
]
] |
[
[
3.415644298818256,
0,
9.739433785301228
],
[
-1.707810493103774,
2.9580466326984753,
9.739423652625764
],
[
0,
0,
14.60925249
]
] |
[
true,
true,
true
] |
mp-1211294
| -1.024994
| 0
|
La3NbSb5
| 0.016649
|
['La', 'Nb', 'Sb']
|
# generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NbSb5
_chemical_formula_sum 'La6 Nb2 Sb10'
_cell_volume 502.08222058
_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
La La0 1 0.61900900 0.00000000 0.75000000 1
La La1 1 0.38099100 0.00000000 0.25000000 1
La La2 1 0.00000000 0.61900900 0.75000000 1
La La3 1 0.00000000 0.38099100 0.25000000 1
La La4 1 0.38099100 0.38099100 0.75000000 1
La La5 1 0.61900900 0.61900900 0.25000000 1
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1
Sb Sb8 1 0.25580200 0.00000000 0.75000000 1
Sb Sb9 1 0.74419800 0.00000000 0.25000000 1
Sb Sb10 1 0.00000000 0.25580200 0.75000000 1
Sb Sb11 1 0.00000000 0.74419800 0.25000000 1
Sb Sb12 1 0.74419800 0.74419800 0.75000000 1
Sb Sb13 1 0.25580200 0.25580200 0.25000000 1
Sb Sb14 1 0.33333300 0.66666700 0.50000000 1
Sb Sb15 1 0.66666700 0.33333300 0.50000000 1
Sb Sb16 1 0.66666700 0.33333300 0.00000000 1
Sb Sb17 1 0.33333300 0.66666700 0.00000000 1
| 193
|
[
57,
57,
57,
57,
57,
57,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 18
|
[
[
0.619009,
0,
0.75
],
[
0.380991,
0,
0.25
],
[
0,
0.619009,
0.75
],
[
0,
0.380991,
0.25
],
[
0.380991,
0.380991,
0.75
],
[
0.619009,
0.619009,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.255802,
0,
0.75
],
[
0.744198,
0,
0.25
],
[
0,
0.255802,
0.75
],
[
0,
0.744198,
0.25
],
[
0.744198,
0.744198,
0.75
],
[
0.255802,
0.255802,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
]
] |
[
[
9.57406071,
0,
5.862421401671967e-16
],
[
-4.787031066982418,
8.291379381171197,
5.862421401671967e-16
],
[
0,
0,
6.324874
]
] |
[
true,
true,
true
] |
mp-37045
| -2.308335
| 0
|
Ce2SmS4
| 0.025088
|
['Ce', 'S', 'Sm']
|
# generated using pymatgen
data_Ce2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38780885
_cell_length_b 7.38780885
_cell_length_c 7.38780885
_cell_angle_alpha 109.69740010
_cell_angle_beta 109.69740010
_cell_angle_gamma 109.01980260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SmS4
_chemical_formula_sum 'Ce4 Sm2 S8'
_cell_volume 310.38795497
_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 0.87500000 0.49907300 0.12407300 1
Ce Ce1 1 0.24907300 0.12500000 0.62407300 1
Ce Ce2 1 0.37500000 0.75092700 0.87592700 1
Ce Ce3 1 0.50092700 0.62500000 0.37592700 1
Sm Sm4 1 0.75000000 0.25000000 0.50000000 1
Sm Sm5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.62865400 0.02773700 0.75047400 1
S S7 1 0.62818000 0.52726300 0.74952600 1
S S8 1 0.77773700 0.87865400 0.25047400 1
S S9 1 0.97226300 0.72273700 0.60091800 1
S S10 1 0.27726300 0.87818000 0.24952600 1
S S11 1 0.12134600 0.37182000 0.89908200 1
S S12 1 0.12182000 0.37134600 0.39908200 1
S S13 1 0.47273700 0.22226300 0.10091800 1
| 122
|
[
58,
58,
58,
58,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
|
[
[
0.875,
0.499073,
0.124073
],
[
0.249073,
0.125,
0.624073
],
[
0.375,
0.750927,
0.875927
],
[
0.500927,
0.625,
0.375927
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.628654,
0.027737,
0.750474
],
[
0.62818,
0.527263,
0.749526
],
[
0.777737,
0.878654,
0.250474
],
[
0.972263,
0.722737,
0.600918
],
[
0.277263,
0.87818,
0.249526
],
[
0.121346,
0.37182,
0.899082
],
[
0.12182,
0.371346,
0.399082
],
[
0.472737,
0.222263,
0.100918
]
] |
[
[
6.955517422024753,
0,
-2.4900797168059587
],
[
-3.4487370535286184,
6.040317486995912,
-2.4900797168059587
],
[
0,
0,
7.38780885
]
] |
[
true,
true,
true
] |
mp-753776
| -1.121876
| 0
|
Li4SbS4
| 0.073375
|
['Li', 'S', 'Sb']
|
# generated using pymatgen
data_Li4SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89020178
_cell_length_b 6.89020178
_cell_length_c 8.00181700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.97963869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4SbS4
_chemical_formula_sum 'Li8 Sb2 S8'
_cell_volume 376.20705295
_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 0.84256000 0.15744000 0.50000000 1
Li Li1 1 0.84256000 0.15744000 0.00000000 1
Li Li2 1 0.41760800 0.11520400 0.75000000 1
Li Li3 1 0.88479600 0.58239200 0.25000000 1
Li Li4 1 0.58239200 0.88479600 0.25000000 1
Li Li5 1 0.11520400 0.41760800 0.75000000 1
Li Li6 1 0.15744000 0.84256000 0.00000000 1
Li Li7 1 0.15744000 0.84256000 0.50000000 1
Sb Sb8 1 0.64640900 0.64640900 0.75000000 1
Sb Sb9 1 0.35359100 0.35359100 0.25000000 1
S S10 1 0.69224100 0.24966800 0.25000000 1
S S11 1 0.75033200 0.30775900 0.75000000 1
S S12 1 0.79640900 0.79640900 0.00915000 1
S S13 1 0.20359100 0.20359100 0.50915000 1
S S14 1 0.79640900 0.79640900 0.49085000 1
S S15 1 0.20359100 0.20359100 0.99085000 1
S S16 1 0.30775900 0.75033200 0.75000000 1
S S17 1 0.24966800 0.69224100 0.25000000 1
| 63
|
[
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
|
[
[
0.84256,
0.15744,
0.5
],
[
0.84256,
0.15744,
0
],
[
0.417608,
0.115204,
0.75
],
[
0.884796,
0.582392,
0.25
],
[
0.582392,
0.884796,
0.25
],
[
0.115204,
0.417608,
0.75
],
[
0.15744,
0.84256,
0
],
[
0.15744,
0.84256,
0.5
],
[
0.646409,
0.646409,
0.75
],
[
0.353591,
0.353591,
0.25
],
[
0.692241,
0.249668,
0.25
],
[
0.750332,
0.307759,
0.75
],
[
0.796409,
0.796409,
0.00915
],
[
0.203591,
0.203591,
0.50915
],
[
0.796409,
0.796409,
0.49085
],
[
0.203591,
0.203591,
0.99085
],
[
0.307759,
0.750332,
0.75
],
[
0.249668,
0.692241,
0.25
]
] |
[
[
6.89020178,
0,
4.219031777678198e-16
],
[
-0.9565059328203676,
6.823487156109741,
4.219031777678198e-16
],
[
0,
0,
8.001817
]
] |
[
true,
true,
true
] |
mp-1668
| -0.811231
| 0
|
YbAu2
| 0
|
['Au', 'Yb']
|
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb1 Au2'
_cell_volume 63.89169702
_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
Au Au1 1 0.66470900 0.66470900 0.00000000 1
Au Au2 1 0.33529100 0.33529100 0.00000000 1
| 139
|
[
70,
79,
79
] | 3
|
[
[
0,
0,
0
],
[
0.664709,
0.664709,
0
],
[
0.335291,
0.335291,
0
]
] |
[
[
3.5035967430350152,
0,
-3.92455117755403
],
[
-0.5097290074679298,
3.466318865417797,
-3.92455117755403
],
[
0,
0,
5.26092122
]
] |
[
true,
true,
true
] |
mp-867270
| -0.591862
| 0
|
Be2CoPt
| 0
|
['Be', 'Co', 'Pt']
|
# generated using pymatgen
data_Be2CoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85567650
_cell_length_b 3.85567650
_cell_length_c 3.85567650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2CoPt
_chemical_formula_sum 'Be2 Co1 Pt1'
_cell_volume 40.53094857
_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 0.25000000 0.25000000 0.25000000 1
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
| 225
|
[
4,
4,
27,
78
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
[
[
3.339113797774671,
0,
1.9278382500000004
],
[
1.1130379325915571,
3.148146679413381,
1.9278382500000004
],
[
0,
0,
3.8556765
]
] |
[
true,
true,
true
] |
mp-16180
| -2.153975
| 3.1257
|
Na6S2O9
| 0
|
['Na', 'O', 'S']
|
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na6 S2 O9'
_cell_volume 234.07862771
_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 0.76429600 0.23570400 0.23570400 1
Na Na1 1 0.23570400 0.76429600 0.23570400 1
Na Na2 1 0.76429600 0.23570400 0.76429600 1
Na Na3 1 0.23570400 0.23570400 0.76429600 1
Na Na4 1 0.76429600 0.76429600 0.23570400 1
Na Na5 1 0.23570400 0.76429600 0.76429600 1
S S6 1 0.25000000 0.25000000 0.25000000 1
S S7 1 0.75000000 0.75000000 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.33820800 0.33820800 0.98537600 1
O O10 1 0.66179200 0.01462400 0.66179200 1
O O11 1 0.66179200 0.66179200 0.66179200 1
O O12 1 0.01462400 0.66179200 0.66179200 1
O O13 1 0.98537600 0.33820800 0.33820800 1
O O14 1 0.33820800 0.98537600 0.33820800 1
O O15 1 0.33820800 0.33820800 0.33820800 1
O O16 1 0.66179200 0.66179200 0.01462400 1
| 225
|
[
11,
11,
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17
|
[
[
0.764296,
0.235704,
0.235704
],
[
0.235704,
0.764296,
0.235704
],
[
0.764296,
0.235704,
0.764296
],
[
0.235704,
0.235704,
0.764296
],
[
0.764296,
0.764296,
0.235704
],
[
0.235704,
0.764296,
0.764296
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.338208,
0.338208,
0.985376
],
[
0.661792,
0.014624,
0.661792
],
[
0.661792,
0.661792,
0.661792
],
[
0.014624,
0.661792,
0.661792
],
[
0.985376,
0.338208,
0.338208
],
[
0.338208,
0.985376,
0.338208
],
[
0.338208,
0.338208,
0.338208
],
[
0.661792,
0.661792,
0.014624
]
] |
[
[
5.990865259065077,
0,
3.4588276700000007
],
[
1.996955086355026,
5.6482419331464255,
3.4588276700000007
],
[
0,
0,
6.91765534
]
] |
[
true,
true,
true
] |
mp-1094439
| -0.059819
| 0
|
MgZn2
| 0.073279
|
['Mg', 'Zn']
|
# generated using pymatgen
data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54913902
_cell_length_b 7.54913902
_cell_length_c 4.64241700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.43353819
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 101.52964698
_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
Mg Mg0 1 0.43838100 0.56161900 0.25000000 1
Mg Mg1 1 0.56161900 0.43838100 0.75000000 1
Zn Zn2 1 0.11727100 0.88272900 0.25000000 1
Zn Zn3 1 0.77238900 0.22761100 0.25000000 1
Zn Zn4 1 0.22761100 0.77238900 0.75000000 1
Zn Zn5 1 0.88272900 0.11727100 0.75000000 1
| 63
|
[
12,
12,
30,
30,
30,
30
] | 6
|
[
[
0.438381,
0.561619,
0.25
],
[
0.561619,
0.438381,
0.75
],
[
0.117271,
0.882729,
0.25
],
[
0.772389,
0.227611,
0.25
],
[
0.227611,
0.772389,
0.75
],
[
0.882729,
0.117271,
0.75
]
] |
[
[
7.54913902,
0,
4.622514468580694e-16
],
[
-6.971139243111299,
2.8970187428527607,
4.622514468580694e-16
],
[
0,
0,
4.642417
]
] |
[
true,
true,
true
] |
mp-30354
| -0.198988
| 0
|
ScAg4
| 0
|
['Sc', 'Ag']
|
# generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg4
_chemical_formula_sum 'Sc1 Ag4'
_cell_volume 92.10755838
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.79988200 0.59958200 0.39946400 1
Ag Ag2 1 0.40041800 0.79988200 0.20030000 1
Ag Ag3 1 0.59958200 0.20011800 0.79970000 1
Ag Ag4 1 0.20011800 0.40041800 0.60053600 1
| 87
|
[
21,
47,
47,
47,
47
] | 5
|
[
[
0,
0,
0
],
[
0.799882,
0.599582,
0.399464
],
[
0.400418,
0.799882,
0.2003
],
[
0.599582,
0.200118,
0.7997
],
[
0.200118,
0.400418,
0.600536
]
] |
[
[
5.091953319304194,
0,
-0.8222321045571516
],
[
-3.6917303301413176,
3.507009520301831,
-0.8222321045571516
],
[
0,
0,
5.15791181
]
] |
[
true,
true,
true
] |
mp-1080622
| -2.163919
| 0
|
KRhF6
| 0
|
['F', 'K', 'Rh']
|
# generated using pymatgen
data_KRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98343889
_cell_length_b 4.98343889
_cell_length_c 4.98343832
_cell_angle_alpha 97.92275066
_cell_angle_beta 97.92275066
_cell_angle_gamma 97.92274346
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRhF6
_chemical_formula_sum 'K1 Rh1 F6'
_cell_volume 119.84896203
_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 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.68287600 0.07525300 0.78021700 1
F F3 1 0.78021700 0.68287600 0.07525300 1
F F4 1 0.07525300 0.78021700 0.68287600 1
F F5 1 0.31712400 0.92474700 0.21978300 1
F F6 1 0.21978300 0.31712400 0.92474700 1
F F7 1 0.92474700 0.21978300 0.31712400 1
| 148
|
[
19,
45,
9,
9,
9,
9,
9,
9
] | 8
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.682876,
0.075253,
0.780217
],
[
0.780217,
0.682876,
0.075253
],
[
0.075253,
0.780217,
0.682876
],
[
0.317124,
0.924747,
0.219783
],
[
0.219783,
0.317124,
0.924747
],
[
0.924747,
0.219783,
0.317124
]
] |
[
[
4.935871016493902,
0,
-0.686906455712776
],
[
-0.7891198372178433,
4.8723826382965685,
-0.686906455712776
],
[
0,
0,
4.98343832
]
] |
[
true,
true,
true
] |
mp-30349
| -0.274711
| 0
|
Li2AgPb
| 0
|
['Li', 'Ag', 'Pb']
|
# generated using pymatgen
data_Li2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78734625
_cell_length_b 4.78734625
_cell_length_c 4.78734625
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgPb
_chemical_formula_sum 'Li2 Ag1 Pb1'
_cell_volume 77.58352745
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| 216
|
[
3,
3,
47,
82
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] |
[
[
4.145963469212168,
0,
2.3936731250000003
],
[
1.3819878230707228,
3.9088518448421703,
2.3936731250000003
],
[
0,
0,
4.78734625
]
] |
[
true,
true,
true
] |
mp-1221781
| -0.412022
| 0.0229
|
MnInCuTe3
| 0.00987
|
['Cu', 'In', 'Mn', 'Te']
|
# generated using pymatgen
data_MnInCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47745529
_cell_length_b 6.27181400
_cell_length_c 7.70368051
_cell_angle_alpha 65.97916546
_cell_angle_beta 73.10581789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCuTe3
_chemical_formula_sum 'Mn1 In1 Cu1 Te3'
_cell_volume 187.33031548
_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 0.33686900 0.33640200 0.32626100 1
In In1 1 0.66456000 0.67511800 0.67088100 1
Cu Cu2 1 0.99878400 0.99078600 0.00243300 1
Te Te3 1 0.49316600 0.76782900 0.01366700 1
Te Te4 1 0.84542800 0.09650000 0.30914300 1
Te Te5 1 0.16119300 0.38336500 0.67761600 1
| 8
|
[
25,
49,
29,
52,
52,
52
] | 6
|
[
[
0.336869,
0.336402,
0.326261
],
[
0.66456,
0.675118,
0.670881
],
[
0.998784,
0.990786,
0.002433
],
[
0.493166,
0.767829,
0.013667
],
[
0.845428,
0.0965,
0.309143
],
[
0.161193,
0.383365,
0.677616
]
] |
[
[
4.284222188216285,
0,
1.3011710556050091
],
[
-0.7753957307621421,
5.675940244346053,
2.5530598610147597
],
[
0,
0,
7.70368051
]
] |
[
true,
true,
true
] |
mp-866153
| -0.98301
| 0
|
TiAlRh2
| 0
|
['Ti', 'Al', 'Rh']
|
# generated using pymatgen
data_TiAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33337522
_cell_length_b 4.33337522
_cell_length_c 4.33337522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlRh2
_chemical_formula_sum 'Ti1 Al1 Rh2'
_cell_volume 57.53920900
_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 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
22,
13,
45,
45
] | 4
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
3.75281302464998,
0,
2.1666876100000003
],
[
1.2509376748833267,
3.538186051006932,
2.1666876100000003
],
[
0,
0,
4.33337522
]
] |
[
true,
true,
true
] |
mp-776323
| -2.301106
| 0.7748
|
Li2V5NiO12
| 0.064552
|
['Li', 'Ni', 'O', 'V']
|
# generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94170952
_cell_length_b 6.94170952
_cell_length_c 5.60124787
_cell_angle_alpha 72.31609383
_cell_angle_beta 72.31609383
_cell_angle_gamma 76.66040362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V5NiO12
_chemical_formula_sum 'Li2 V5 Ni1 O12'
_cell_volume 242.13718680
_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 0.73020700 0.26979300 0.00000000 1
Li Li1 1 0.27179900 0.72820100 0.50000000 1
V V2 1 0.91498800 0.08501200 0.50000000 1
V V3 1 0.83519400 0.61858200 0.45324300 1
V V4 1 0.61820100 0.80880200 0.99107700 1
V V5 1 0.38141800 0.16480600 0.54675700 1
V V6 1 0.19119800 0.38179900 0.00892300 1
Ni Ni7 1 0.08744100 0.91255900 0.00000000 1
O O8 1 0.00586500 0.81515200 0.39733300 1
O O9 1 0.90480100 0.33332600 0.56133800 1
O O10 1 0.79934600 0.97940300 0.89619600 1
O O11 1 0.58384200 0.70018300 0.32569000 1
O O12 1 0.66667400 0.09519900 0.43866200 1
O O13 1 0.68865000 0.61846800 0.82808600 1
O O14 1 0.29981700 0.41615800 0.67431000 1
O O15 1 0.38817000 0.95458400 0.93865900 1
O O16 1 0.38153200 0.31135000 0.17191400 1
O O17 1 0.18484800 0.99413500 0.60266700 1
O O18 1 0.04541600 0.61183000 0.06134100 1
O O19 1 0.02059700 0.20065400 0.10380400 1
| 5
|
[
3,
3,
23,
23,
23,
23,
23,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.730207,
0.269793,
0
],
[
0.271799,
0.728201,
0.5
],
[
0.914988,
0.085012,
0.5
],
[
0.835194,
0.618582,
0.453243
],
[
0.618201,
0.808802,
0.991077
],
[
0.381418,
0.164806,
0.546757
],
[
0.191198,
0.381799,
0.008923
],
[
0.087441,
0.912559,
0
],
[
0.005865,
0.815152,
0.397333
],
[
0.904801,
0.3333333333333333,
0.561338
],
[
0.799346,
0.979403,
0.896196
],
[
0.583842,
0.700183,
0.32569
],
[
0.6666666666666666,
0.095199,
0.438662
],
[
0.68865,
0.618468,
0.828086
],
[
0.299817,
0.416158,
0.67431
],
[
0.38817,
0.954584,
0.938659
],
[
0.381532,
0.31135,
0.171914
],
[
0.184848,
0.994135,
0.602667
],
[
0.045416,
0.61183,
0.061341
],
[
0.020597,
0.200654,
0.103804
]
] |
[
[
6.613691834471353,
0,
2.108651554597292
],
[
1.0087372446030767,
6.536311563313337,
2.108651554597292
],
[
0,
0,
5.60124787
]
] |
[
true,
true,
true
] |
mp-1220006
| -0.136869
| 0
|
Pr(InCu)6
| 0.010769
|
['Cu', 'In', 'Pr']
|
# generated using pymatgen
data_Pr(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13018608
_cell_length_b 7.13018608
_cell_length_c 7.13018608
_cell_angle_alpha 133.80612653
_cell_angle_beta 99.23638848
_cell_angle_gamma 98.46884295
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(InCu)6
_chemical_formula_sum 'Pr1 In6 Cu6'
_cell_volume 240.63077727
_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 0.66073000 0.00000000 0.66073000 1
In In2 1 0.33927000 0.00000000 0.33927000 1
In In3 1 0.65564500 0.65564500 0.00000000 1
In In4 1 0.34435500 0.34435500 0.00000000 1
In In5 1 0.18784200 0.68784200 0.50000000 1
In In6 1 0.81215800 0.31215800 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1
Cu Cu11 1 0.23707400 0.50000000 0.73707400 1
Cu Cu12 1 0.76292600 0.50000000 0.26292600 1
| 71
|
[
59,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] | 13
|
[
[
0,
0,
0
],
[
0.66073,
0,
0.66073
],
[
0.33927,
0,
0.33927
],
[
0.655645,
0.655645,
0
],
[
0.344355,
0.344355,
0
],
[
0.187842,
0.687842,
0.5
],
[
0.812158,
0.312158,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.237074,
0.5,
0.737074
],
[
0.762926,
0.5,
0.262926
]
] |
[
[
7.0377398352740865,
0,
-1.144452509465566
],
[
-1.8664868938041417,
4.795314565180017,
-4.93565987803612
],
[
0,
0,
7.13018608
]
] |
[
true,
true,
true
] |
mvc-15272
| -0.785516
| 0
|
Ca2CoN2
| 0
|
['Ca', 'Co', 'N']
|
# generated using pymatgen
data_Ca2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747053
_cell_length_b 5.93747053
_cell_length_c 6.71116610
_cell_angle_alpha 61.15956850
_cell_angle_beta 61.15956850
_cell_angle_gamma 49.24859309
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CoN2
_chemical_formula_sum 'Ca4 Co2 N4'
_cell_volume 151.91659448
_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 0.31839100 0.31839100 0.60043200 1
Ca Ca1 1 0.68160900 0.68160900 0.39956800 1
Ca Ca2 1 0.95833500 0.95833500 0.77259500 1
Ca Ca3 1 0.04166500 0.04166500 0.22740500 1
Co Co4 1 0.62353900 0.62353900 0.87728300 1
Co Co5 1 0.37646100 0.37646100 0.12271700 1
N N6 1 0.81112100 0.81112100 0.61587900 1
N N7 1 0.18887900 0.18887900 0.38412100 1
N N8 1 0.52105100 0.52105100 0.19704500 1
N N9 1 0.47894900 0.47894900 0.80295500 1
| 12
|
[
20,
20,
20,
20,
27,
27,
7,
7,
7,
7
] | 10
|
[
[
0.318391,
0.318391,
0.600432
],
[
0.681609,
0.681609,
0.399568
],
[
0.958335,
0.958335,
0.772595
],
[
0.041665,
0.041665,
0.227405
],
[
0.623539,
0.623539,
0.877283
],
[
0.376461,
0.376461,
0.122717
],
[
0.811121,
0.811121,
0.615879
],
[
0.188879,
0.188879,
0.384121
],
[
0.521051,
0.521051,
0.197045
],
[
0.478949,
0.478949,
0.802955
]
] |
[
[
5.201025316092928,
0,
2.8640691255587614
],
[
2.847489794784045,
4.352294361281215,
2.8640691255587614
],
[
0,
0,
6.7111661
]
] |
[
true,
true,
true
] |
mp-1190311
| -1.630749
| 3.7876
|
NaH2(SO2)2
| 0.034326
|
['H', 'Na', 'O', 'S']
|
# generated using pymatgen
data_NaH2(SO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21140476
_cell_length_b 8.21140476
_cell_length_c 5.47208302
_cell_angle_alpha 75.78771026
_cell_angle_beta 75.78771026
_cell_angle_gamma 46.54433042
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaH2(SO2)2
_chemical_formula_sum 'Na2 H4 S4 O8'
_cell_volume 258.09300831
_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 0.68851600 0.85032700 0.98216800 1
Na Na1 1 0.14967300 0.31148400 0.01783200 1
H H2 1 0.66255100 0.51962300 0.24122300 1
H H3 1 0.48037700 0.33744900 0.75877700 1
H H4 1 0.68426800 0.52291900 0.94639200 1
H H5 1 0.47708100 0.31573200 0.05360800 1
S S6 1 0.02548000 0.02265400 0.65446700 1
S S7 1 0.97734600 0.97452000 0.34553300 1
S S8 1 0.36484300 0.90337700 0.58210400 1
S S9 1 0.09662300 0.63515700 0.41789600 1
O O10 1 0.52777600 0.65536500 0.61415100 1
O O11 1 0.34463500 0.47222400 0.38584900 1
O O12 1 0.35871500 0.99950000 0.78143200 1
O O13 1 0.00050000 0.64128500 0.21856800 1
O O14 1 0.38312300 0.99964300 0.32376100 1
O O15 1 0.00035700 0.61687700 0.67623900 1
O O16 1 0.75886900 0.49967600 0.08291200 1
O O17 1 0.50032400 0.24113100 0.91708800 1
| 5
|
[
11,
11,
1,
1,
1,
1,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
|
[
[
0.688516,
0.850327,
0.982168
],
[
0.149673,
0.311484,
0.017832
],
[
0.662551,
0.519623,
0.241223
],
[
0.480377,
0.337449,
0.758777
],
[
0.684268,
0.522919,
0.946392
],
[
0.477081,
0.315732,
0.053608
],
[
0.02548,
0.022654,
0.654467
],
[
0.977346,
0.97452,
0.345533
],
[
0.364843,
0.903377,
0.582104
],
[
0.096623,
0.635157,
0.417896
],
[
0.527776,
0.655365,
0.614151
],
[
0.344635,
0.472224,
0.385849
],
[
0.358715,
0.9995,
0.781432
],
[
0.0005,
0.641285,
0.218568
],
[
0.383123,
0.999643,
0.323761
],
[
0.000357,
0.616877,
0.676239
],
[
0.758869,
0.499676,
0.082912
],
[
0.500324,
0.241131,
0.917088
]
] |
[
[
7.96007591350083,
0,
2.016025690276441
],
[
5.315474940265507,
5.925245539900054,
2.016025690276441
],
[
0,
0,
5.47208302
]
] |
[
true,
true,
true
] |
mp-1070844
| -1.23363
| 0
|
ThPt2
| 0
|
['Pt', 'Th']
|
# generated using pymatgen
data_ThPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84620758
_cell_length_b 7.84620758
_cell_length_c 7.84620758
_cell_angle_alpha 148.94035371
_cell_angle_beta 148.94035371
_cell_angle_gamma 44.49910985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPt2
_chemical_formula_sum 'Th2 Pt4'
_cell_volume 128.19244914
_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
Th Th0 1 0.65595800 0.65595800 0.00000000 1
Th Th1 1 0.34404200 0.34404200 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
Pt Pt4 1 0.86335500 0.86335500 0.00000000 1
Pt Pt5 1 0.13664500 0.13664500 0.00000000 1
| 139
|
[
90,
90,
78,
78,
78,
78
] | 6
|
[
[
0.655958,
0.655958,
0
],
[
0.344042,
0.344042,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.863355,
0.863355,
0
],
[
0.136645,
0.136645,
0
]
] |
[
[
4.048094877341765,
0,
-6.721302050383453
],
[
-0.312594564643136,
4.036007528996472,
-6.721302050383453
],
[
0,
0,
7.84620758
]
] |
[
true,
true,
true
] |
mp-30244
| -2.28761
| 3.5667
|
Mg2H2O3
| 0.020142
|
['Mg', 'H', 'O']
|
# generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2H2O3
_chemical_formula_sum 'Mg2 H2 O3'
_cell_volume 62.71143672
_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 0.33333300 0.66666700 0.16292200 1
Mg Mg1 1 0.66666700 0.33333300 0.83707800 1
H H2 1 0.33333300 0.66666700 0.56876500 1
H H3 1 0.66666700 0.33333300 0.43123500 1
O O4 1 0.33333300 0.66666700 0.69726300 1
O O5 1 0.66666700 0.33333300 0.30273700 1
O O6 1 0.00000000 0.00000000 0.00000000 1
| 164
|
[
12,
12,
1,
1,
8,
8,
8
] | 7
|
[
[
0.3333333333333333,
0.6666666666666666,
0.162922
],
[
0.6666666666666666,
0.3333333333333333,
0.837078
],
[
0.3333333333333333,
0.6666666666666666,
0.568765
],
[
0.6666666666666666,
0.3333333333333333,
0.431235
],
[
0.3333333333333333,
0.6666666666666666,
0.697263
],
[
0.6666666666666666,
0.3333333333333333,
0.302737
],
[
0,
0,
0
]
] |
[
[
3.09962835,
0,
1.897974968686946e-16
],
[
-1.5498145296610428,
2.684356688626764,
1.897974968686946e-16
],
[
0,
0,
7.536972
]
] |
[
true,
true,
true
] |
mp-1189549
| -0.587777
| 3.5461
|
LiH2N
| 0.004425
|
['H', 'Li', 'N']
|
# generated using pymatgen
data_LiH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86517053
_cell_length_b 4.86517053
_cell_length_c 6.36415180
_cell_angle_alpha 112.27563451
_cell_angle_beta 112.27563451
_cell_angle_gamma 90.47514631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH2N
_chemical_formula_sum 'Li4 H8 N4'
_cell_volume 126.94574533
_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 0.99253100 0.74253100 0.48506200 1
Li Li1 1 0.75746900 0.50746900 0.01493800 1
Li Li2 1 0.00746900 0.25746900 0.51493800 1
Li Li3 1 0.24253100 0.49253100 0.98506200 1
H H4 1 0.59892600 0.01485500 0.16844800 1
H H5 1 0.06952200 0.15359300 0.16844800 1
H H6 1 0.34640700 0.43047800 0.33155200 1
H H7 1 0.48514500 0.90107400 0.33155200 1
H H8 1 0.40107400 0.98514500 0.83155200 1
H H9 1 0.93047800 0.84640700 0.83155200 1
H H10 1 0.65359300 0.56952200 0.66844800 1
H H11 1 0.51485500 0.09892600 0.66844800 1
N N12 1 0.63552400 0.86447600 0.25000000 1
N N13 1 0.11447600 0.38552400 0.25000000 1
N N14 1 0.36447600 0.13552400 0.75000000 1
N N15 1 0.88552400 0.61447600 0.75000000 1
| 70
|
[
3,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16
|
[
[
0.992531,
0.742531,
0.485062
],
[
0.757469,
0.507469,
0.014938
],
[
0.007469,
0.257469,
0.514938
],
[
0.242531,
0.492531,
0.985062
],
[
0.598926,
0.014855,
0.168448
],
[
0.069522,
0.153593,
0.168448
],
[
0.346407,
0.430478,
0.331552
],
[
0.485145,
0.901074,
0.331552
],
[
0.401074,
0.985145,
0.831552
],
[
0.930478,
0.846407,
0.831552
],
[
0.653593,
0.569522,
0.668448
],
[
0.514855,
0.098926,
0.668448
],
[
0.635524,
0.864476,
0.25
],
[
0.114476,
0.385524,
0.25
],
[
0.364476,
0.135524,
0.75
],
[
0.885524,
0.614476,
0.75
]
] |
[
[
4.502087725805437,
0,
-1.8442045426504392
],
[
-0.7990469265336989,
4.430611458934875,
-1.8442045426504392
],
[
0,
0,
6.3641518
]
] |
[
true,
true,
true
] |
mp-541150
| -2.108862
| 0
|
BaMn4O8
| 0.058587
|
['Ba', 'Mn', 'O']
|
# generated using pymatgen
data_BaMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09430791
_cell_length_b 7.09430791
_cell_length_c 7.09430791
_cell_angle_alpha 92.85074165
_cell_angle_beta 92.85074165
_cell_angle_gamma 154.22800500
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O8
_chemical_formula_sum 'Ba1 Mn4 O8'
_cell_volume 151.33283388
_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 0.00000000 1
Mn Mn1 1 0.34916700 0.83550400 0.18467000 1
Mn Mn2 1 0.65083300 0.16449600 0.81533000 1
Mn Mn3 1 0.83550400 0.65083300 0.48633700 1
Mn Mn4 1 0.16449600 0.34916700 0.51366300 1
O O5 1 0.54237500 0.82968800 0.37206300 1
O O6 1 0.45762500 0.17031200 0.62793700 1
O O7 1 0.17031200 0.54237500 0.71268700 1
O O8 1 0.82968800 0.45762500 0.28731300 1
O O9 1 0.15097200 0.80636400 0.95733600 1
O O10 1 0.80636400 0.84902800 0.65539200 1
O O11 1 0.84902800 0.19363600 0.04266400 1
O O12 1 0.19363600 0.15097200 0.34460800 1
| 87
|
[
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 13
|
[
[
0.5,
0.5,
0
],
[
0.349167,
0.835504,
0.18467
],
[
0.650833,
0.164496,
0.81533
],
[
0.835504,
0.650833,
0.486337
],
[
0.164496,
0.349167,
0.513663
],
[
0.542375,
0.829688,
0.372063
],
[
0.457625,
0.170312,
0.627937
],
[
0.170312,
0.542375,
0.712687
],
[
0.829688,
0.457625,
0.287313
],
[
0.150972,
0.806364,
0.957336
],
[
0.806364,
0.849028,
0.655392
],
[
0.849028,
0.193636,
0.042664
],
[
0.193636,
0.150972,
0.344608
]
] |
[
[
7.085528589564268,
0,
-0.352830452704936
],
[
-6.414132373476597,
3.010584874912528,
-0.352830452704936
],
[
0,
0,
7.09430791
]
] |
[
true,
true,
true
] |
mp-1220096
| -0.043844
| 0
|
NdTiFe11C
| 0.07187
|
['C', 'Fe', 'Nd', 'Ti']
|
# generated using pymatgen
data_NdTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95467300
_cell_length_b 6.52996819
_cell_length_c 6.52996819
_cell_angle_alpha 97.98396887
_cell_angle_beta 112.29525211
_cell_angle_gamma 67.70474789
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiFe11C
_chemical_formula_sum 'Nd1 Ti1 Fe11 C1'
_cell_volume 180.85874464
_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 0.00670600 0.99329400 0.00670600 1
Ti Ti1 1 0.63349800 0.36650200 0.63349800 1
Fe Fe2 1 0.72487300 0.77512700 0.22487300 1
Fe Fe3 1 0.27691400 0.22308600 0.77691400 1
Fe Fe4 1 0.49777200 0.78082100 0.77636600 1
Fe Fe5 1 0.49777200 0.22363400 0.21917900 1
Fe Fe6 1 0.50013600 0.99750700 0.49902900 1
Fe Fe7 1 0.00138600 0.99750700 0.49902900 1
Fe Fe8 1 0.50013600 0.50097100 0.00249300 1
Fe Fe9 1 0.00138600 0.50097100 0.00249300 1
Fe Fe10 1 0.35841700 0.64158300 0.35841700 1
Fe Fe11 1 0.99976100 0.36028800 0.35981000 1
Fe Fe12 1 0.99976100 0.64019000 0.63971200 1
C C13 1 0.50148200 0.99851800 0.00148200 1
| 44
|
[
60,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | 14
|
[
[
0.006706,
0.993294,
0.006706
],
[
0.633498,
0.366502,
0.633498
],
[
0.724873,
0.775127,
0.224873
],
[
0.276914,
0.223086,
0.776914
],
[
0.497772,
0.780821,
0.776366
],
[
0.497772,
0.223634,
0.219179
],
[
0.500136,
0.997507,
0.499029
],
[
0.001386,
0.997507,
0.499029
],
[
0.500136,
0.500971,
0.002493
],
[
0.001386,
0.500971,
0.002493
],
[
0.358417,
0.641583,
0.358417
],
[
0.999761,
0.360288,
0.35981
],
[
0.999761,
0.64019,
0.639712
],
[
0.501482,
0.998518,
0.001482
]
] |
[
[
4.584267390680568,
0,
-1.879701313419705
],
[
2.3056085004259295,
6.041690930300221,
-0.9069866084477848
],
[
0,
0,
6.52996819
]
] |
[
true,
true,
true
] |
mp-9676
| -0.500323
| 1.0602
|
K2NaGaAs2
| 0
|
['As', 'Ga', 'K', 'Na']
|
# generated using pymatgen
data_K2NaGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91038154
_cell_length_b 8.91038154
_cell_length_c 8.91038154
_cell_angle_alpha 136.14591670
_cell_angle_beta 135.12823514
_cell_angle_gamma 64.54550142
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaGaAs2
_chemical_formula_sum 'K4 Na2 Ga2 As4'
_cell_volume 340.98814972
_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 0.08218200 0.32705400 0.75512800 1
K K1 1 0.57192600 0.82705400 0.74487200 1
K K2 1 0.42807400 0.17294600 0.25512800 1
K K3 1 0.91781800 0.67294600 0.24487200 1
Na Na4 1 0.50000000 0.75000000 0.25000000 1
Na Na5 1 0.50000000 0.25000000 0.75000000 1
Ga Ga6 1 0.00000000 0.25000000 0.25000000 1
Ga Ga7 1 0.00000000 0.75000000 0.75000000 1
As As8 1 0.29693100 0.59481200 0.70211800 1
As As9 1 0.70306900 0.40518800 0.29788200 1
As As10 1 0.10730600 0.90518800 0.20211800 1
As As11 1 0.89269400 0.09481200 0.79788200 1
| 72
|
[
19,
19,
19,
19,
11,
11,
31,
31,
33,
33,
33,
33
] | 12
|
[
[
0.082182,
0.327054,
0.755128
],
[
0.571926,
0.827054,
0.744872
],
[
0.428074,
0.172946,
0.255128
],
[
0.917818,
0.672946,
0.244872
],
[
0.5,
0.75,
0.25
],
[
0.5,
0.25,
0.75
],
[
0,
0.25,
0.25
],
[
0,
0.75,
0.75
],
[
0.296931,
0.594812,
0.702118
],
[
0.703069,
0.405188,
0.297882
],
[
0.107306,
0.905188,
0.202118
],
[
0.892694,
0.094812,
0.797882
]
] |
[
[
6.2864739279119695,
0,
-6.314676930932873
],
[
-1.0260835665505375,
6.087456446983854,
-6.425334676801077
],
[
0,
0,
8.91038154
]
] |
[
true,
true,
true
] |
mp-1224007
| -2.528745
| 2.7065
|
K2NaMo(OF)3
| 0.022132
|
['F', 'K', 'Mo', 'Na', 'O']
|
# generated using pymatgen
data_K2NaMo(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11212771
_cell_length_b 6.05254955
_cell_length_c 6.01512595
_cell_angle_alpha 60.85936367
_cell_angle_beta 59.87280862
_cell_angle_gamma 59.26782771
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaMo(OF)3
_chemical_formula_sum 'K2 Na1 Mo1 O3 F3'
_cell_volume 157.28562970
_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 0.75933800 0.75933800 0.74066200 1
K K1 1 0.25933800 0.25933800 0.24066200 1
Na Na2 1 0.50347900 0.50347900 0.49652100 1
Mo Mo3 1 0.02084000 0.02084000 0.97916000 1
O O4 1 0.19519400 0.76716500 0.80480600 1
O O5 1 0.22546400 0.22546400 0.77453600 1
O O6 1 0.76716500 0.19519400 0.23283500 1
F F7 1 0.23822300 0.76728200 0.23271800 1
F F8 1 0.76367600 0.76367600 0.23632400 1
F F9 1 0.76728200 0.23822300 0.76177700 1
| 42
|
[
19,
19,
11,
42,
8,
8,
8,
9,
9,
9
] | 10
|
[
[
0.759338,
0.759338,
0.740662
],
[
0.259338,
0.259338,
0.240662
],
[
0.503479,
0.503479,
0.496521
],
[
0.02084,
0.02084,
0.97916
],
[
0.195194,
0.767165,
0.804806
],
[
0.225464,
0.225464,
0.774536
],
[
0.767165,
0.195194,
0.232835
],
[
0.238223,
0.767282,
0.232718
],
[
0.763676,
0.763676,
0.236324
],
[
0.767282,
0.238223,
0.761777
]
] |
[
[
5.28646064933908,
0,
3.067806862620149
],
[
1.8657198914040716,
4.946287046370648,
2.947319086378385
],
[
0,
0,
6.01512595
]
] |
[
true,
true,
true
] |
mp-1293376
| -1.673588
| 0
|
FeRe(PbO3)2
| 0.078241
|
['Fe', 'O', 'Pb', 'Re']
|
# generated using pymatgen
data_FeRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68459619
_cell_length_b 5.68811421
_cell_length_c 5.68850180
_cell_angle_alpha 60.08041674
_cell_angle_beta 60.11504604
_cell_angle_gamma 90.15465703
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe(PbO3)2
_chemical_formula_sum 'Fe1 Re1 Pb2 O6'
_cell_volume 130.27037259
_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 0.51008300 0.50981500 0.97996800 1
Re Re1 1 0.00427800 0.00442800 0.99133600 1
Pb Pb2 1 0.27715400 0.77785400 0.44534200 1
Pb Pb3 1 0.77788900 0.27695800 0.44517800 1
O O4 1 0.25092300 0.22910400 0.00966600 1
O O5 1 0.73918600 0.76116100 0.00995200 1
O O6 1 0.76107900 0.25056400 0.01020800 1
O O7 1 0.22874800 0.73937600 0.00986800 1
O O8 1 0.75866200 0.75856000 0.48361500 1
O O9 1 0.24399800 0.24417900 0.51086600 1
| 79
|
[
26,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | 10
|
[
[
0.510083,
0.509815,
0.979968
],
[
0.004278,
0.004428,
0.991336
],
[
0.277154,
0.777854,
0.445342
],
[
0.777889,
0.276958,
0.445178
],
[
0.250923,
0.229104,
0.009666
],
[
0.739186,
0.761161,
0.009952
],
[
0.761079,
0.250564,
0.010208
],
[
0.228748,
0.739376,
0.009868
],
[
0.758662,
0.75856,
0.483615
],
[
0.243998,
0.244179,
0.510866
]
] |
[
[
4.9287019245366235,
0,
2.8324073122401554
],
[
-1.6481453554390377,
4.646385093900688,
2.837140411140441
],
[
0,
0,
5.6885018
]
] |
[
true,
true,
true
] |
mp-998429
| -1.859758
| 1.8303
|
NiAgF3
| 0.025468
|
['Ag', 'F', 'Ni']
|
# generated using pymatgen
data_NiAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314249
_cell_length_b 5.67314249
_cell_length_c 7.63391100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.82498593
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAgF3
_chemical_formula_sum 'Ni2 Ag2 F6'
_cell_volume 127.18444673
_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 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.74549900 0.25450100 0.75000000 1
Ag Ag3 1 0.25450100 0.74549900 0.25000000 1
F F4 1 0.62028500 0.37971500 0.45201800 1
F F5 1 0.37971500 0.62028500 0.95201800 1
F F6 1 0.62028500 0.37971500 0.04798200 1
F F7 1 0.37971500 0.62028500 0.54798200 1
F F8 1 0.06070800 0.93929200 0.75000000 1
F F9 1 0.93929200 0.06070800 0.25000000 1
| 63
|
[
28,
28,
47,
47,
9,
9,
9,
9,
9,
9
] | 10
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.745499,
0.254501,
0.75
],
[
0.254501,
0.745499,
0.25
],
[
0.620285,
0.379715,
0.452018
],
[
0.379715,
0.620285,
0.952018
],
[
0.620285,
0.379715,
0.047982
],
[
0.379715,
0.620285,
0.547982
],
[
0.060708,
0.939292,
0.75
],
[
0.939292,
0.060708,
0.25
]
] |
[
[
5.67314249,
0,
3.4737978957426728e-16
],
[
-4.853884456912355,
2.9367246024760396,
3.4737978957426728e-16
],
[
0,
0,
7.633911
]
] |
[
true,
true,
true
] |
mp-1185393
| -0.590665
| 0
|
LiLuRh2
| 0.018547
|
['Li', 'Lu', 'Rh']
|
# generated using pymatgen
data_LiLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48420816
_cell_length_b 4.48420816
_cell_length_c 4.48420816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLuRh2
_chemical_formula_sum 'Li1 Lu1 Rh2'
_cell_volume 63.75911743
_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 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
| 225
|
[
3,
71,
45,
45
] | 4
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
[
[
3.883438182417474,
0,
2.2421040800000003
],
[
1.2944793941391581,
3.661340630808209,
2.2421040800000003
],
[
0,
0,
4.48420816
]
] |
[
true,
true,
true
] |
mp-1179515
| -0.470876
| 0
|
Sc3RuC4
| 0
|
['C', 'Ru', 'Sc']
|
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81245692
_cell_length_b 6.81245692
_cell_length_c 6.66091297
_cell_angle_alpha 75.87343908
_cell_angle_beta 75.87343908
_cell_angle_gamma 38.57802452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc6 Ru2 C8'
_cell_volume 186.21123427
_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
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Sc Sc2 1 0.18890800 0.18890800 0.90752500 1
Sc Sc3 1 0.81109200 0.81109200 0.09247500 1
Sc Sc4 1 0.19060900 0.19060900 0.40598200 1
Sc Sc5 1 0.80939100 0.80939100 0.59401800 1
Ru Ru6 1 0.99972200 0.99972200 0.73825000 1
Ru Ru7 1 0.00027800 0.00027800 0.26175000 1
C C8 1 0.46930000 0.78787000 0.68540000 1
C C9 1 0.78787000 0.46930000 0.68540000 1
C C10 1 0.53070000 0.21213000 0.31460000 1
C C11 1 0.21213000 0.53070000 0.31460000 1
C C12 1 0.21166600 0.52933200 0.81442000 1
C C13 1 0.52933200 0.21166600 0.81442000 1
C C14 1 0.78833400 0.47066800 0.18558000 1
C C15 1 0.47066800 0.78833400 0.18558000 1
| 12
|
[
21,
21,
21,
21,
21,
21,
44,
44,
6,
6,
6,
6,
6,
6,
6,
6
] | 16
|
[
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.188908,
0.188908,
0.907525
],
[
0.811092,
0.811092,
0.092475
],
[
0.190609,
0.190609,
0.405982
],
[
0.809391,
0.809391,
0.594018
],
[
0.999722,
0.999722,
0.73825
],
[
0.000278,
0.000278,
0.26175
],
[
0.4693,
0.78787,
0.6854
],
[
0.78787,
0.4693,
0.6854
],
[
0.5307,
0.21213,
0.3146
],
[
0.21213,
0.5307,
0.3146
],
[
0.211666,
0.529332,
0.81442
],
[
0.529332,
0.211666,
0.81442
],
[
0.788334,
0.470668,
0.18558
],
[
0.470668,
0.788334,
0.18558
]
] |
[
[
6.606441254430358,
0,
1.6626795357544146
],
[
5.07332563128327,
4.231599353341898,
1.6626795357544146
],
[
0,
0,
6.66091297
]
] |
[
true,
true,
true
] |
mp-1103290
| -0.306338
| 5.7238
|
Mg(BH4)2
| 0.043721
|
['B', 'H', 'Mg']
|
# generated using pymatgen
data_Mg(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27702362
_cell_length_b 4.27702362
_cell_length_c 5.36588300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BH4)2
_chemical_formula_sum 'Mg1 B2 H8'
_cell_volume 85.00709087
_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
B B1 1 0.66666700 0.33333300 0.79563300 1
B B2 1 0.33333300 0.66666700 0.20436700 1
H H3 1 0.36125400 0.18062700 0.70876500 1
H H4 1 0.81937300 0.63874600 0.70876500 1
H H5 1 0.81937300 0.18062700 0.70876500 1
H H6 1 0.63874600 0.81937300 0.29123500 1
H H7 1 0.18062700 0.36125400 0.29123500 1
H H8 1 0.18062700 0.81937300 0.29123500 1
H H9 1 0.66666700 0.33333300 0.02296500 1
H H10 1 0.33333300 0.66666700 0.97703500 1
| 164
|
[
12,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | 11
|
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.795633
],
[
0.3333333333333333,
0.6666666666666666,
0.204367
],
[
0.361254,
0.180627,
0.708765
],
[
0.819373,
0.638746,
0.708765
],
[
0.819373,
0.180627,
0.708765
],
[
0.638746,
0.819373,
0.291235
],
[
0.180627,
0.361254,
0.291235
],
[
0.180627,
0.819373,
0.291235
],
[
0.6666666666666666,
0.3333333333333333,
0.022965
],
[
0.3333333333333333,
0.6666666666666666,
0.977035
]
] |
[
[
4.27702362,
0,
2.6189216430553124e-16
],
[
-2.138511431813932,
3.704011325851883,
2.6189216430553124e-16
],
[
0,
0,
5.365883
]
] |
[
true,
true,
true
] |
mp-1017981
| 0.001089
| 0
|
Hg
| 0.001089
|
['Hg']
|
# generated using pymatgen
data_Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40436145
_cell_length_b 3.40436145
_cell_length_c 3.40436145
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg
_chemical_formula_sum Hg1
_cell_volume 30.37281897
_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
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1
| 229
|
[
80
] | 1
|
[
[
0,
0,
0
]
] |
[
[
3.2096627559623654,
0,
-1.1347871497484354
],
[
-1.6048313774475336,
2.779649484552284,
-1.1347871497484354
],
[
0,
0,
3.40436145
]
] |
[
true,
true,
true
] |
mp-1186338
| -0.4487
| 0
|
NdTmIn2
| 0.005068
|
['In', 'Nd', 'Tm']
|
# generated using pymatgen
data_NdTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37881138
_cell_length_b 5.37881138
_cell_length_c 5.37881138
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTmIn2
_chemical_formula_sum 'Nd1 Tm1 In2'
_cell_volume 110.03831888
_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
| 225
|
[
60,
69,
49,
49
] | 4
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
[
[
4.658187297244834,
0,
2.6894056900000005
],
[
1.5527290990816114,
4.391781101225144,
2.6894056900000005
],
[
0,
0,
5.37881138
]
] |
[
true,
true,
true
] |
mp-12802
| -0.189439
| 0
|
AlCu3
| 0
|
['Al', 'Cu']
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23988500
_cell_length_b 4.51430700
_cell_length_c 5.18148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.17438058
_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
Al Al0 1 0.00000000 0.66656600 0.00000000 1
Al Al1 1 0.50000000 0.33343400 0.50000000 1
Cu Cu2 1 0.00000000 0.66755800 0.50000000 1
Cu Cu3 1 0.50000000 0.33244200 0.00000000 1
Cu Cu4 1 0.00000000 0.16571200 0.25099000 1
Cu Cu5 1 0.00000000 0.16571200 0.74901000 1
Cu Cu6 1 0.50000000 0.83428800 0.24901000 1
Cu Cu7 1 0.50000000 0.83428800 0.75099000 1
| 59
|
[
13,
13,
29,
29,
29,
29,
29,
29
] | 8
|
[
[
0,
0.666566,
0
],
[
0.5,
0.333434,
0.5
],
[
0,
0.667558,
0.5
],
[
0.5,
0.332442,
0
],
[
0,
0.165712,
0.25099
],
[
0,
0.165712,
0.74901
],
[
0.5,
0.834288,
0.24901
],
[
0.5,
0.834288,
0.75099
]
] |
[
[
4.239885,
0,
2.596180797001438e-16
],
[
7.259559334293786e-16,
4.514307,
2.764215808959245e-16
],
[
0,
0,
5.181486
]
] |
[
true,
true,
true
] |
mp-763609
| -2.06226
| 0.7011
|
Li4Mn5O10
| 0.070068
|
['Li', 'Mn', 'O']
|
# generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn5O10
_chemical_formula_sum 'Li4 Mn5 O10'
_cell_volume 206.04703680
_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 0.56497500 0.87420700 0.20296000 1
Li Li1 1 0.42683900 0.30970500 0.20854600 1
Li Li2 1 0.41782100 0.47473600 0.58920000 1
Li Li3 1 0.42523600 0.07668800 0.80056400 1
Mn Mn4 1 0.99971900 0.00534000 0.00529900 1
Mn Mn5 1 0.00992600 0.59146200 0.19893700 1
Mn Mn6 1 0.97391100 0.80194400 0.59511800 1
Mn Mn7 1 0.98405000 0.19957900 0.39862800 1
Mn Mn8 1 0.98054900 0.40893000 0.80108800 1
O O9 1 0.81815300 0.66409800 0.01027900 1
O O10 1 0.20834800 0.97823400 0.21040700 1
O O11 1 0.80693200 0.85408400 0.39023900 1
O O12 1 0.21067700 0.32986100 0.01506000 1
O O13 1 0.77001600 0.22822400 0.21725100 1
O O14 1 0.19789400 0.51145200 0.38661600 1
O O15 1 0.78293200 0.45249100 0.57505600 1
O O16 1 0.19102400 0.72893000 0.76936600 1
O O17 1 0.17896000 0.15957000 0.60645900 1
O O18 1 0.79276000 0.08382200 0.81891200 1
| 1
|
[
3,
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19
|
[
[
0.564975,
0.874207,
0.20296
],
[
0.426839,
0.309705,
0.208546
],
[
0.417821,
0.474736,
0.5892
],
[
0.425236,
0.076688,
0.800564
],
[
0.999719,
0.00534,
0.005299
],
[
0.009926,
0.591462,
0.198937
],
[
0.973911,
0.801944,
0.595118
],
[
0.98405,
0.199579,
0.398628
],
[
0.980549,
0.40893,
0.801088
],
[
0.818153,
0.664098,
0.010279
],
[
0.208348,
0.978234,
0.210407
],
[
0.806932,
0.854084,
0.390239
],
[
0.210677,
0.329861,
0.01506
],
[
0.770016,
0.228224,
0.217251
],
[
0.197894,
0.511452,
0.386616
],
[
0.782932,
0.452491,
0.575056
],
[
0.191024,
0.72893,
0.769366
],
[
0.17896,
0.15957,
0.606459
],
[
0.79276,
0.083822,
0.818912
]
] |
[
[
5.193396601260063,
0,
0.06416750633639208
],
[
-0.2967877026399473,
4.96710183143026,
-1.6302319209443619
],
[
0,
0,
7.98751745
]
] |
[
true,
true,
true
] |
mp-866116
| -0.394906
| 0
|
HoTaRu2
| 0
|
['Ho', 'Ta', 'Ru']
|
# generated using pymatgen
data_HoTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61967002
_cell_length_b 4.61967002
_cell_length_c 4.61967002
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTaRu2
_chemical_formula_sum 'Ho1 Ta1 Ru2'
_cell_volume 69.71365757
_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 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
67,
73,
44,
44
] | 4
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
4.000751594421366,
0,
2.3098350100000005
],
[
1.333583864807122,
3.7719447763443195,
2.3098350100000005
],
[
0,
0,
4.61967002
]
] |
[
true,
true,
true
] |
mp-555358
| -1.620708
| 0
|
Ba2UCu2S5
| 0
|
['Ba', 'Cu', 'S', 'U']
|
# generated using pymatgen
data_Ba2UCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15702812
_cell_length_b 7.15702812
_cell_length_c 9.38315123
_cell_angle_alpha 65.06104129
_cell_angle_beta 65.06104129
_cell_angle_gamma 33.06880802
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2S5
_chemical_formula_sum 'Ba2 U1 Cu2 S5'
_cell_volume 235.52558590
_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 0.17619500 0.17619500 0.29940000 1
Ba Ba1 1 0.82380500 0.82380500 0.70060000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.55361100 0.55361100 0.70336200 1
Cu Cu4 1 0.44638900 0.44638900 0.29663800 1
S S5 1 0.38980000 0.38980000 0.93653400 1
S S6 1 0.14410800 0.14410800 0.69448200 1
S S7 1 0.61020000 0.61020000 0.06346600 1
S S8 1 0.50000000 0.50000000 0.50000000 1
S S9 1 0.85589200 0.85589200 0.30551800 1
| 12
|
[
56,
56,
92,
29,
29,
16,
16,
16,
16,
16
] | 10
|
[
[
0.176195,
0.176195,
0.2994
],
[
0.823805,
0.823805,
0.7006
],
[
0,
0,
0
],
[
0.553611,
0.553611,
0.703362
],
[
0.446389,
0.446389,
0.296638
],
[
0.3898,
0.3898,
0.936534
],
[
0.144108,
0.144108,
0.694482
],
[
0.6102,
0.6102,
0.063466
],
[
0.5,
0.5,
0.5
],
[
0.855892,
0.855892,
0.305518
]
] |
[
[
6.489689054789003,
0,
3.0177785675265425
],
[
5.211150091792093,
3.8678131739606347,
3.0177785675265425
],
[
0,
0,
9.38315123
]
] |
[
true,
true,
true
] |
mp-780883
| -2.528338
| 0.1125
|
Mn3(OF2)2
| 0.052488
|
['F', 'Mn', 'O']
|
# generated using pymatgen
data_Mn3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80901395
_cell_length_b 5.80901395
_cell_length_c 7.14321147
_cell_angle_alpha 74.43463806
_cell_angle_beta 74.43463806
_cell_angle_gamma 76.71310696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF2)2
_chemical_formula_sum 'Mn6 O4 F8'
_cell_volume 220.43004839
_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 0.66718800 0.66718800 0.83608700 1
Mn Mn1 1 0.34941200 0.34941200 0.67049100 1
Mn Mn2 1 0.65058800 0.65058800 0.32950900 1
Mn Mn3 1 0.33281200 0.33281200 0.16391300 1
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.57065900 0.57065900 0.62725900 1
O O7 1 0.24105800 0.24105800 0.96073100 1
O O8 1 0.75894200 0.75894200 0.03926900 1
O O9 1 0.42934100 0.42934100 0.37274100 1
F F10 1 0.63982400 0.02176200 0.67307100 1
F F11 1 0.97823800 0.36017600 0.32692900 1
F F12 1 0.87884300 0.87884300 0.30524300 1
F F13 1 0.12115700 0.12115700 0.69475700 1
F F14 1 0.36017600 0.97823800 0.32692900 1
F F15 1 0.02176200 0.63982400 0.67307100 1
F F16 1 0.69257300 0.30742700 0.00000000 1
F F17 1 0.30742700 0.69257300 0.00000000 1
| 12
|
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 18
|
[
[
0.667188,
0.667188,
0.836087
],
[
0.349412,
0.349412,
0.670491
],
[
0.650588,
0.650588,
0.329509
],
[
0.332812,
0.332812,
0.163913
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.570659,
0.570659,
0.627259
],
[
0.241058,
0.241058,
0.960731
],
[
0.758942,
0.758942,
0.039269
],
[
0.429341,
0.429341,
0.372741
],
[
0.639824,
0.021762,
0.673071
],
[
0.978238,
0.360176,
0.326929
],
[
0.878843,
0.878843,
0.305243
],
[
0.121157,
0.121157,
0.694757
],
[
0.360176,
0.978238,
0.326929
],
[
0.021762,
0.639824,
0.673071
],
[
0.692573,
0.307427,
0
],
[
0.307427,
0.692573,
0
]
] |
[
[
5.595968164552221,
0,
1.558776241996472
],
[
0.9516941787038923,
5.514448103745567,
1.558776241996472
],
[
0,
0,
7.14321147
]
] |
[
true,
true,
true
] |
mp-1222671
| -0.289977
| 0
|
Li2CdIn
| 0
|
['Cd', 'In', 'Li']
|
# generated using pymatgen
data_Li2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81214590
_cell_length_b 4.81214590
_cell_length_c 4.81214590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdIn
_chemical_formula_sum 'Li2 Cd1 In1'
_cell_volume 78.79549023
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| 216
|
[
3,
3,
48,
49
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] |
[
[
4.167440596117131,
0,
2.4060729500000004
],
[
1.389146865372377,
3.9291006742753747,
2.4060729500000004
],
[
0,
0,
4.8121459
]
] |
[
true,
true,
true
] |
mp-983229
| -0.499349
| 0
|
Pm2ZnRh
| 0
|
['Pm', 'Zn', 'Rh']
|
# generated using pymatgen
data_Pm2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08039535
_cell_length_b 5.08039535
_cell_length_c 5.08039535
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2ZnRh
_chemical_formula_sum 'Pm2 Zn1 Rh1'
_cell_volume 92.72087697
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
| 225
|
[
61,
61,
30,
45
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
[
[
4.399751434368334,
0,
2.5401976750000004
],
[
1.4665838114561116,
4.1481254330361175,
2.5401976750000004
],
[
0,
0,
5.08039535
]
] |
[
true,
true,
true
] |
mvc-16811
| -1.994743
| 0.015
|
LiMn2O4
| 0.073554
|
['Li', 'Mn', 'O']
|
# generated using pymatgen
data_LiMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98816600
_cell_length_b 5.06234500
_cell_length_c 5.27374758
_cell_angle_alpha 71.94884554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2O4
_chemical_formula_sum 'Li1 Mn2 O4'
_cell_volume 75.85006307
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.22690000 0.30823600 1
O O4 1 0.50000000 0.76566400 0.27829100 1
O O5 1 0.00000000 0.77310000 0.69176400 1
O O6 1 0.50000000 0.23433600 0.72170900 1
| 10
|
[
3,
25,
25,
8,
8,
8,
8
] | 7
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.2269,
0.308236
],
[
0.5,
0.765664,
0.278291
],
[
0,
0.7731,
0.691764
],
[
0.5,
0.234336,
0.721709
]
] |
[
[
2.988166,
0,
1.8297239636104749e-16
],
[
-2.9472212753865053e-16,
4.813177607516674,
1.5686485321846524
],
[
0,
0,
5.27374758
]
] |
[
true,
true,
true
] |
mp-1103015
| -0.114235
| 0
|
TmFe3
| 0
|
['Fe', 'Tm']
|
# generated using pymatgen
data_TmFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06052147
_cell_length_b 5.06052147
_cell_length_c 8.52890658
_cell_angle_alpha 72.74236852
_cell_angle_beta 72.74236852
_cell_angle_gamma 60.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe3
_chemical_formula_sum 'Tm3 Fe9'
_cell_volume 177.70877335
_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
Tm Tm0 1 0.14190800 0.14190800 0.57427500 1
Tm Tm1 1 0.85809200 0.85809200 0.42572500 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.08217400 0.58173200 0.75436100 1
Fe Fe4 1 0.58173200 0.58173200 0.75436100 1
Fe Fe5 1 0.58173200 0.08217400 0.75436100 1
Fe Fe6 1 0.91782600 0.41826800 0.24563900 1
Fe Fe7 1 0.41826800 0.41826800 0.24563900 1
Fe Fe8 1 0.41826800 0.91782600 0.24563900 1
Fe Fe9 1 0.33269300 0.33269300 0.00192100 1
Fe Fe10 1 0.66730700 0.66730700 0.99807900 1
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1
| 166
|
[
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
|
[
[
0.141908,
0.141908,
0.574275
],
[
0.858092,
0.858092,
0.425725
],
[
0,
0,
0
],
[
0.082174,
0.581732,
0.754361
],
[
0.581732,
0.581732,
0.754361
],
[
0.581732,
0.082174,
0.754361
],
[
0.917826,
0.418268,
0.245639
],
[
0.418268,
0.418268,
0.245639
],
[
0.418268,
0.917826,
0.245639
],
[
0.332693,
0.332693,
0.001921
],
[
0.667307,
0.667307,
0.998079
],
[
0.5,
0.5,
0.5
]
] |
[
[
4.832699011412249,
0,
1.5012987089270533
],
[
2.183156507131289,
4.311473924341331,
1.5012987089270533
],
[
0,
0,
8.52890658
]
] |
[
true,
true,
true
] |
mp-1219188
| -0.735106
| 0
|
Sm2NiGe3
| 0.044361
|
['Ge', 'Ni', 'Sm']
|
# generated using pymatgen
data_Sm2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16399300
_cell_length_b 4.22180912
_cell_length_c 7.14678434
_cell_angle_alpha 89.99702521
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiGe3
_chemical_formula_sum 'Sm2 Ni1 Ge3'
_cell_volume 125.63749285
_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
Sm Sm0 1 0.00000000 0.99991400 0.00341600 1
Sm Sm1 1 0.00000000 0.49990500 0.49879500 1
Ni Ni2 1 0.50000000 0.00003000 0.32352800 1
Ge Ge3 1 0.50000000 0.49999200 0.83872100 1
Ge Ge4 1 0.50000000 0.50001000 0.18983300 1
Ge Ge5 1 0.50000000 0.99994900 0.64570800 1
| 25
|
[
62,
62,
28,
32,
32,
32
] | 6
|
[
[
0,
0.999914,
0.003416
],
[
0,
0.499905,
0.498795
],
[
0.5,
0.00003,
0.323528
],
[
0.5,
0.499992,
0.838721
],
[
0.5,
0.50001,
0.189833
],
[
0.5,
0.999949,
0.645708
]
] |
[
[
4.163993,
0,
2.549710349560992e-16
],
[
6.789186859332671e-16,
4.221809114309689,
0.00021919582302839076
],
[
0,
0,
7.14678434
]
] |
[
true,
true,
true
] |
mp-159
| 0.00901
| 0
|
Nd
| 0.00901
|
['Nd']
|
# generated using pymatgen
data_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68816149
_cell_length_b 3.68816149
_cell_length_c 3.68816149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_chemical_formula_sum Nd1
_cell_volume 35.47437796
_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
| 225
|
[
60
] | 1
|
[
[
0,
0,
0
]
] |
[
[
3.1940415435994667,
0,
1.8440807450000005
],
[
1.0646805145331557,
3.011371246494307,
1.8440807450000005
],
[
0,
0,
3.68816149
]
] |
[
true,
true,
true
] |
mp-2694
| -0.501039
| 0
|
LaAl2
| 0
|
['La', 'Al']
|
# generated using pymatgen
data_LaAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75810346
_cell_length_b 5.75810346
_cell_length_c 5.75810346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl2
_chemical_formula_sum 'La2 Al4'
_cell_volume 134.99677476
_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
La La0 1 0.25000000 0.25000000 0.25000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.12500000 0.62500000 1
Al Al3 1 0.62500000 0.62500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
| 227
|
[
57,
57,
13,
13,
13,
13
] | 6
|
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.625,
0.625
]
] |
[
[
4.986663873979073,
0,
2.8790517300000005
],
[
1.6622212913263579,
4.701471787718109,
2.8790517300000005
],
[
0,
0,
5.75810346
]
] |
[
true,
true,
true
] |
mp-1223095
| -3.16795
| 2.1281
|
La2Ti3(BiO6)2
| 0.021385
|
['Bi', 'La', 'O', 'Ti']
|
# generated using pymatgen
data_La2Ti3(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.90068440
_cell_length_b 16.90008588
_cell_length_c 3.85163982
_cell_angle_alpha 83.46570732
_cell_angle_beta 83.44801663
_cell_angle_gamma 13.08627606
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ti3(BiO6)2
_chemical_formula_sum 'La2 Ti3 Bi2 O12'
_cell_volume 247.44219003
_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 0.56233800 0.57010600 0.43766200 1
La La1 1 0.42989400 0.43766200 0.57010600 1
Ti Ti2 1 0.00515100 0.99484900 0.99484900 1
Ti Ti3 1 0.87083600 0.87166500 0.12916400 1
Ti Ti4 1 0.12833500 0.12916400 0.87166500 1
Bi Bi5 1 0.71155200 0.71170500 0.28844800 1
Bi Bi6 1 0.28829500 0.28844800 0.71170500 1
O O7 1 0.88450200 0.88330600 0.61601300 1
O O8 1 0.38398700 0.38382100 0.11549800 1
O O9 1 0.11669400 0.11549800 0.38382100 1
O O10 1 0.61617900 0.61601300 0.88330600 1
O O11 1 0.94346500 0.93893500 0.05653500 1
O O12 1 0.06106500 0.05653500 0.93893500 1
O O13 1 0.74993900 0.75006100 0.75006100 1
O O14 1 0.24993900 0.25006100 0.25006100 1
O O15 1 0.81737200 0.81761400 0.18262800 1
O O16 1 0.18238600 0.18262800 0.81761400 1
O O17 1 0.04435400 0.95564600 0.48328100 1
O O18 1 0.51671900 0.48328100 0.95564600 1
| 42
|
[
57,
57,
22,
22,
22,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19
|
[
[
0.562338,
0.570106,
0.437662
],
[
0.429894,
0.437662,
0.570106
],
[
0.005151,
0.994849,
0.994849
],
[
0.870836,
0.871665,
0.129164
],
[
0.128335,
0.129164,
0.871665
],
[
0.711552,
0.711705,
0.288448
],
[
0.288295,
0.288448,
0.711705
],
[
0.884502,
0.883306,
0.616013
],
[
0.383987,
0.383821,
0.115498
],
[
0.116694,
0.115498,
0.383821
],
[
0.616179,
0.616013,
0.883306
],
[
0.943465,
0.938935,
0.056535
],
[
0.061065,
0.056535,
0.938935
],
[
0.749939,
0.750061,
0.750061
],
[
0.249939,
0.250061,
0.250061
],
[
0.817372,
0.817614,
0.182628
],
[
0.182386,
0.182628,
0.817614
],
[
0.044354,
0.955646,
0.483281
],
[
0.516719,
0.483281,
0.955646
]
] |
[
[
16.790301629857993,
0,
1.9284461016039198
],
[
16.348525712185353,
3.8262168956783116,
1.9231937127121346
],
[
0,
0,
3.85163982
]
] |
[
true,
true,
true
] |
mp-19086
| -2.051543
| 0.5262
|
BaCoO2
| 0.00247
|
['Ba', 'Co', 'O']
|
# generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432191
_cell_length_b 5.91432191
_cell_length_c 6.89389200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCoO2
_chemical_formula_sum 'Ba3 Co3 O6'
_cell_volume 208.83583834
_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
Ba Ba0 1 0.65329300 0.00000000 0.83333300 1
Ba Ba1 1 0.00000000 0.65329300 0.16666700 1
Ba Ba2 1 0.34670700 0.34670700 0.50000000 1
Co Co3 1 0.40124500 0.40124500 0.00000000 1
Co Co4 1 0.00000000 0.59875500 0.66666700 1
Co Co5 1 0.59875500 0.00000000 0.33333300 1
O O6 1 0.12804700 0.43078000 0.87088200 1
O O7 1 0.56922000 0.69726800 0.20421500 1
O O8 1 0.30273200 0.87195300 0.53754800 1
O O9 1 0.69726800 0.56922000 0.79578500 1
O O10 1 0.43078000 0.12804700 0.12911800 1
O O11 1 0.87195300 0.30273200 0.46245200 1
| 152
|
[
56,
56,
56,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | 12
|
[
[
0.653293,
0,
0.833333
],
[
0,
0.653293,
0.166667
],
[
0.346707,
0.346707,
0.5
],
[
0.401245,
0.401245,
0
],
[
0,
0.598755,
0.6666666666666666
],
[
0.598755,
0,
0.3333333333333333
],
[
0.128047,
0.43078,
0.870882
],
[
0.56922,
0.697268,
0.204215
],
[
0.302732,
0.871953,
0.537548
],
[
0.697268,
0.56922,
0.795785
],
[
0.43078,
0.128047,
0.129118
],
[
0.871953,
0.302732,
0.462452
]
] |
[
[
5.91432191,
0,
3.6214776981042803e-16
],
[
-2.9571608700748038,
5.121953069250487,
3.6214776981042803e-16
],
[
0,
0,
6.893892
]
] |
[
true,
true,
true
] |
mp-754556
| -0.974297
| 0.7191
|
Nb3N5
| 0.021783
|
['N', 'Nb']
|
# generated using pymatgen
data_Nb3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56422313
_cell_length_b 5.56422313
_cell_length_c 10.40135800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.75032708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3N5
_chemical_formula_sum 'Nb6 N10'
_cell_volume 212.32911322
_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 0.86981500 0.13018500 0.94083400 1
Nb Nb1 1 0.86981500 0.13018500 0.55916600 1
Nb Nb2 1 0.79546000 0.20454000 0.25000000 1
Nb Nb3 1 0.20454000 0.79546000 0.75000000 1
Nb Nb4 1 0.13018500 0.86981500 0.05916600 1
Nb Nb5 1 0.13018500 0.86981500 0.44083400 1
N N6 1 0.69011000 0.30989000 0.42593600 1
N N7 1 0.95252800 0.04747200 0.12042400 1
N N8 1 0.95252800 0.04747200 0.37957600 1
N N9 1 0.69011000 0.30989000 0.07406400 1
N N10 1 0.76556400 0.23443600 0.75000000 1
N N11 1 0.04747200 0.95252800 0.87957600 1
N N12 1 0.30989000 0.69011000 0.57406400 1
N N13 1 0.30989000 0.69011000 0.92593600 1
N N14 1 0.23443600 0.76556400 0.25000000 1
N N15 1 0.04747200 0.95252800 0.62042400 1
| 63
|
[
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16
|
[
[
0.869815,
0.130185,
0.940834
],
[
0.869815,
0.130185,
0.559166
],
[
0.79546,
0.20454,
0.25
],
[
0.20454,
0.79546,
0.75
],
[
0.130185,
0.869815,
0.059166
],
[
0.130185,
0.869815,
0.440834
],
[
0.69011,
0.30989,
0.425936
],
[
0.952528,
0.047472,
0.120424
],
[
0.952528,
0.047472,
0.379576
],
[
0.69011,
0.30989,
0.074064
],
[
0.765564,
0.234436,
0.75
],
[
0.047472,
0.952528,
0.879576
],
[
0.30989,
0.69011,
0.574064
],
[
0.30989,
0.69011,
0.925936
],
[
0.234436,
0.765564,
0.25
],
[
0.047472,
0.952528,
0.620424
]
] |
[
[
5.56422313,
0,
3.4071040229480835e-16
],
[
-4.1834253902556515,
3.6687233535102304,
3.4071040229480835e-16
],
[
0,
0,
10.401358
]
] |
[
true,
true,
true
] |
mp-569696
| -0.496764
| 0
|
La(AlGa)2
| 0
|
['Al', 'Ga', 'La']
|
# generated using pymatgen
data_La(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36078419
_cell_length_b 6.36078419
_cell_length_c 6.36078419
_cell_angle_alpha 140.54238208
_cell_angle_beta 140.54238208
_cell_angle_gamma 57.03068746
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(AlGa)2
_chemical_formula_sum 'La1 Al2 Ga2'
_cell_volume 103.07453665
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.75000000 0.25000000 0.50000000 1
Al Al2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.61430100 0.61430100 0.00000000 1
Ga Ga4 1 0.38569900 0.38569900 0.00000000 1
| 139
|
[
57,
13,
13,
31,
31
] | 5
|
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.614301,
0.614301,
0
],
[
0.385699,
0.385699,
0
]
] |
[
[
4.042324597728872,
0,
-4.91112892911091
],
[
-0.5198742270426878,
4.008755285803893,
-4.91112892911091
],
[
0,
0,
6.36078419
]
] |
[
true,
true,
true
] |
mp-1185121
| -0.298629
| 0
|
LaZn3
| 0.054624
|
['La', 'Zn']
|
# generated using pymatgen
data_LaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62769591
_cell_length_b 6.62769591
_cell_length_c 4.46360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn3
_chemical_formula_sum 'La2 Zn6'
_cell_volume 169.80165866
_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
La La0 1 0.33333300 0.66666700 0.75000000 1
La La1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.85718400 0.71436700 0.75000000 1
Zn Zn3 1 0.28563300 0.14281600 0.75000000 1
Zn Zn4 1 0.85718400 0.14281600 0.75000000 1
Zn Zn5 1 0.14281600 0.28563300 0.25000000 1
Zn Zn6 1 0.71436700 0.85718400 0.25000000 1
Zn Zn7 1 0.14281600 0.85718400 0.25000000 1
| 194
|
[
57,
57,
30,
30,
30,
30,
30,
30
] | 8
|
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.857184,
0.714367,
0.75
],
[
0.285633,
0.142816,
0.75
],
[
0.857184,
0.142816,
0.75
],
[
0.142816,
0.285633,
0.25
],
[
0.714367,
0.857184,
0.25
],
[
0.142816,
0.857184,
0.25
]
] |
[
[
6.62769591,
0,
4.058293290951752e-16
],
[
-3.313847864840171,
5.739753078672023,
4.058293290951752e-16
],
[
0,
0,
4.463609
]
] |
[
true,
true,
true
] |
mp-755142
| -3.569738
| 3.3784
|
La2MgO4
| 0.069898
|
['La', 'Mg', 'O']
|
# generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83200331
_cell_length_b 6.83200331
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87345129
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgO4
_chemical_formula_sum 'La4 Mg2 O8'
_cell_volume 197.07404828
_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
La La0 1 0.13767700 0.86232300 0.48703700 1
La La1 1 0.36232300 0.63767700 0.98703700 1
La La2 1 0.63767700 0.36232300 0.01296300 1
La La3 1 0.86232300 0.13767700 0.51296300 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.73502600 0.76497400 0.25000000 1
O O7 1 0.17903400 0.82096600 0.06330400 1
O O8 1 0.32096600 0.67903400 0.56330400 1
O O9 1 0.23502600 0.26497400 0.25000000 1
O O10 1 0.76497400 0.73502600 0.75000000 1
O O11 1 0.82096600 0.17903400 0.93669600 1
O O12 1 0.67903400 0.32096600 0.43669600 1
O O13 1 0.26497400 0.23502600 0.75000000 1
| 64
|
[
57,
57,
57,
57,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
|
[
[
0.137677,
0.862323,
0.487037
],
[
0.362323,
0.637677,
0.987037
],
[
0.637677,
0.362323,
0.012963
],
[
0.862323,
0.137677,
0.512963
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.735026,
0.764974,
0.25
],
[
0.179034,
0.820966,
0.063304
],
[
0.320966,
0.679034,
0.563304
],
[
0.235026,
0.264974,
0.25
],
[
0.764974,
0.735026,
0.75
],
[
0.820966,
0.179034,
0.936696
],
[
0.679034,
0.320966,
0.436696
],
[
0.264974,
0.235026,
0.75
]
] |
[
[
6.83200331,
0,
4.183395492677811e-16
],
[
-4.560277477583248,
5.0872525546996314,
4.183395492677811e-16
],
[
0,
0,
5.670196
]
] |
[
true,
true,
true
] |
mp-25405
| -2.155606
| 0.1784
|
LiCuPO4F
| 0.045485
|
['Cu', 'F', 'Li', 'O', 'P']
|
# generated using pymatgen
data_LiCuPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700100
_cell_length_b 5.25454724
_cell_length_c 7.25386293
_cell_angle_alpha 105.06756767
_cell_angle_beta 108.90846961
_cell_angle_gamma 98.11191525
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4F
_chemical_formula_sum 'Li2 Cu2 P2 O8 F2'
_cell_volume 176.71309046
_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 0.43298300 0.07664300 0.80882900 1
Li Li1 1 0.56701700 0.92335700 0.19117100 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.88361600 0.55182100 0.24109000 1
P P5 1 0.11638400 0.44817900 0.75891000 1
O O6 1 0.17091600 0.28692000 0.91409100 1
O O7 1 0.32253000 0.35464900 0.65380900 1
O O8 1 0.67747000 0.64535100 0.34619100 1
O O9 1 0.81272300 0.35208300 0.60380700 1
O O10 1 0.82908400 0.71308000 0.08590900 1
O O11 1 0.18727700 0.64791700 0.39619300 1
O O12 1 0.21756800 0.75933500 0.87708400 1
O O13 1 0.78243200 0.24066500 0.12291600 1
F F14 1 0.67922500 0.87871200 0.74710300 1
F F15 1 0.32077500 0.12128800 0.25289700 1
| 2
|
[
3,
3,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 16
|
[
[
0.432983,
0.076643,
0.808829
],
[
0.567017,
0.923357,
0.191171
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.883616,
0.551821,
0.24109
],
[
0.116384,
0.448179,
0.75891
],
[
0.170916,
0.28692,
0.914091
],
[
0.32253,
0.354649,
0.653809
],
[
0.67747,
0.645351,
0.346191
],
[
0.812723,
0.352083,
0.603807
],
[
0.829084,
0.71308,
0.085909
],
[
0.187277,
0.647917,
0.396193
],
[
0.217568,
0.759335,
0.877084
],
[
0.782432,
0.240665,
0.122916
],
[
0.679225,
0.878712,
0.747103
],
[
0.320775,
0.121288,
0.252897
]
] |
[
[
4.95439915643405,
0,
-1.6970882336303483
],
[
-1.251645684946615,
4.917092563519008,
-1.365961382518631
],
[
0,
0,
7.25386293
]
] |
[
true,
true,
true
] |
mp-1209526
| -0.904448
| 0
|
PrBPt2
| 0
|
['B', 'Pr', 'Pt']
|
# generated using pymatgen
data_PrBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52203560
_cell_length_b 5.52203560
_cell_length_c 7.99395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBPt2
_chemical_formula_sum 'Pr3 B3 Pt6'
_cell_volume 211.10120013
_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
Pr Pr0 1 0.50000000 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.50000000 0.16666700 1
Pr Pr2 1 0.50000000 0.50000000 0.83333300 1
B B3 1 0.50000000 0.00000000 0.00000000 1
B B4 1 0.00000000 0.50000000 0.66666700 1
B B5 1 0.50000000 0.50000000 0.33333300 1
Pt Pt6 1 0.15286300 0.30572500 0.50000000 1
Pt Pt7 1 0.69427500 0.84713700 0.16666700 1
Pt Pt8 1 0.84713700 0.69427500 0.50000000 1
Pt Pt9 1 0.30572500 0.15286300 0.16666700 1
Pt Pt10 1 0.15286300 0.84713700 0.83333300 1
Pt Pt11 1 0.84713700 0.15286300 0.83333300 1
| 180
|
[
59,
59,
59,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | 12
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.166667
],
[
0.5,
0.5,
0.833333
],
[
0.5,
0,
0
],
[
0,
0.5,
0.6666666666666666
],
[
0.5,
0.5,
0.3333333333333333
],
[
0.152863,
0.305725,
0.5
],
[
0.694275,
0.847137,
0.166667
],
[
0.847137,
0.694275,
0.5
],
[
0.305725,
0.152863,
0.166667
],
[
0.152863,
0.847137,
0.833333
],
[
0.847137,
0.152863,
0.833333
]
] |
[
[
5.5220356,
0,
3.381271611158867e-16
],
[
-2.7610174043733378,
4.782223338617182,
3.381271611158867e-16
],
[
0,
0,
7.993954
]
] |
[
true,
true,
true
] |
mp-1186508
| -0.545607
| 0
|
Pm2InSn
| 0
|
['In', 'Pm', 'Sn']
|
# generated using pymatgen
data_Pm2InSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45782208
_cell_length_b 5.45782208
_cell_length_c 5.45782208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2InSn
_chemical_formula_sum 'Pm2 In1 Sn1'
_cell_volume 114.95903855
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| 225
|
[
61,
61,
49,
50
] | 4
|
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
[
[
4.726612570615624,
0,
2.7289110400000003
],
[
1.5755375235385416,
4.45629306763185,
2.7289110400000003
],
[
0,
0,
5.45782208
]
] |
[
true,
true,
true
] |
mp-1247173
| -1.139962
| 0
|
Mg2Mn3AlS8
| 0.04581
|
['Al', 'Mg', 'Mn', 'S']
|
# generated using pymatgen
data_Mg2Mn3AlS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26267359
_cell_length_b 7.26231183
_cell_length_c 7.26287138
_cell_angle_alpha 60.26905681
_cell_angle_beta 60.26852324
_cell_angle_gamma 60.27086084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn3AlS8
_chemical_formula_sum 'Mg2 Mn3 Al1 S8'
_cell_volume 272.52455041
_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 0.87506300 0.87507700 0.87508400 1
Mg Mg1 1 0.12494700 0.12492900 0.12492200 1
Mn Mn2 1 0.49995200 0.49999000 0.99998600 1
Mn Mn3 1 0.00005300 0.50002400 0.49995500 1
Mn Mn4 1 0.49999200 0.99997000 0.50007400 1
Al Al5 1 0.50000500 0.49999900 0.49998700 1
S S6 1 0.73851000 0.73848400 0.73846500 1
S S7 1 0.26397000 0.26403200 0.71354200 1
S S8 1 0.26397500 0.71353800 0.26404100 1
S S9 1 0.71354900 0.26400700 0.26400500 1
S S10 1 0.73602100 0.28647000 0.73594900 1
S S11 1 0.28644500 0.73599300 0.73598700 1
S S12 1 0.26148700 0.26151100 0.26154700 1
S S13 1 0.73603400 0.73597200 0.28645700 1
| 166
|
[
12,
12,
25,
25,
25,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
|
[
[
0.875063,
0.875077,
0.875084
],
[
0.124947,
0.124929,
0.124922
],
[
0.499952,
0.49999,
0.999986
],
[
0.000053,
0.500024,
0.499955
],
[
0.499992,
0.99997,
0.500074
],
[
0.500005,
0.499999,
0.499987
],
[
0.73851,
0.738484,
0.738465
],
[
0.26397,
0.264032,
0.713542
],
[
0.263975,
0.713538,
0.264041
],
[
0.713549,
0.264007,
0.264005
],
[
0.736021,
0.28647,
0.735949
],
[
0.286445,
0.735993,
0.735987
],
[
0.261487,
0.261511,
0.261547
],
[
0.736034,
0.735972,
0.286457
]
] |
[
[
6.306609368238146,
0,
3.6018198110586193
],
[
2.0904135646317243,
5.949786020889382,
3.601581673458334
],
[
0,
0,
7.26287138
]
] |
[
true,
true,
true
] |
mp-1223096
| -0.088597
| 0
|
La2TiCo16
| 0.002111
|
['Co', 'La', 'Ti']
|
# generated using pymatgen
data_La2TiCo16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38763665
_cell_length_b 6.38763701
_cell_length_c 6.38763665
_cell_angle_alpha 83.14700373
_cell_angle_beta 83.14700736
_cell_angle_gamma 83.14700373
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiCo16
_chemical_formula_sum 'La2 Ti1 Co16'
_cell_volume 255.45298766
_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 0.65464100 0.65464100 0.65464100 1
La La1 1 0.35134700 0.35134700 0.35134700 1
Ti Ti2 1 0.09300500 0.09300500 0.09300500 1
Co Co3 1 0.71177900 0.99820300 0.28741400 1
Co Co4 1 0.99820300 0.28741400 0.71177900 1
Co Co5 1 0.28741400 0.71177900 0.99820300 1
Co Co6 1 0.99820300 0.71177900 0.28741400 1
Co Co7 1 0.71177900 0.28741400 0.99820300 1
Co Co8 1 0.28741400 0.99820300 0.71177900 1
Co Co9 1 0.99820900 0.50516400 0.99820900 1
Co Co10 1 0.50516400 0.99820900 0.99820900 1
Co Co11 1 0.99820900 0.99820900 0.50516400 1
Co Co12 1 0.34331500 0.34331500 0.85238900 1
Co Co13 1 0.34331500 0.85238900 0.34331500 1
Co Co14 1 0.85238900 0.34331500 0.34331500 1
Co Co15 1 0.65885200 0.65885200 0.14585100 1
Co Co16 1 0.65885200 0.14585100 0.65885200 1
Co Co17 1 0.14585100 0.65885200 0.65885200 1
Co Co18 1 0.90205900 0.90205900 0.90205900 1
| 160
|
[
57,
57,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 19
|
[
[
0.654641,
0.654641,
0.654641
],
[
0.351347,
0.351347,
0.351347
],
[
0.093005,
0.093005,
0.093005
],
[
0.711779,
0.998203,
0.287414
],
[
0.998203,
0.287414,
0.711779
],
[
0.287414,
0.711779,
0.998203
],
[
0.998203,
0.711779,
0.287414
],
[
0.711779,
0.287414,
0.998203
],
[
0.287414,
0.998203,
0.711779
],
[
0.998209,
0.505164,
0.998209
],
[
0.505164,
0.998209,
0.998209
],
[
0.998209,
0.998209,
0.505164
],
[
0.343315,
0.343315,
0.852389
],
[
0.343315,
0.852389,
0.343315
],
[
0.852389,
0.343315,
0.343315
],
[
0.658852,
0.658852,
0.145851
],
[
0.658852,
0.145851,
0.658852
],
[
0.145851,
0.658852,
0.658852
],
[
0.902059,
0.902059,
0.902059
]
] |
[
[
6.342000640198143,
0,
0.7621875439480561
],
[
0.6760721076759275,
6.305862553736725,
0.762187988704425
],
[
0,
0,
6.38763665
]
] |
[
true,
true,
true
] |
mp-571249
| 0.01368
| 0
|
Tb
| 0.01368
|
['Tb']
|
# generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
_chemical_formula_sum Tb6
_cell_volume 192.34359701
_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 0.66666700 0.33333300 0.91673800 1
Tb Tb1 1 0.00000000 0.00000000 0.25000000 1
Tb Tb2 1 0.66666700 0.33333300 0.58326200 1
Tb Tb3 1 0.33333300 0.66666700 0.41673800 1
Tb Tb4 1 0.00000000 0.00000000 0.75000000 1
Tb Tb5 1 0.33333300 0.66666700 0.08326200 1
| 194
|
[
65,
65,
65,
65,
65,
65
] | 6
|
[
[
0.6666666666666666,
0.3333333333333333,
0.916738
],
[
0,
0,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.583262
],
[
0.3333333333333333,
0.6666666666666666,
0.416738
],
[
0,
0,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.083262
]
] |
[
[
3.57609961,
0,
2.1897294704092991e-16
],
[
-1.7880494185229903,
3.096993331856197,
2.1897294704092991e-16
],
[
0,
0,
17.367122
]
] |
[
true,
true,
true
] |
mp-864734
| -0.68879
| 0
|
HfInPd2
| 0
|
['Hf', 'In', 'Pd']
|
# generated using pymatgen
data_HfInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66526144
_cell_length_b 4.66526144
_cell_length_c 4.66526144
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInPd2
_chemical_formula_sum 'Hf1 In1 Pd2'
_cell_volume 71.79810165
_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| 225
|
[
72,
49,
46,
46
] | 4
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] |
[
[
4.040234922335972,
0,
2.3326307200000005
],
[
1.3467449741119908,
3.80917001489396,
2.3326307200000005
],
[
0,
0,
4.66526144
]
] |
[
true,
true,
true
] |
mp-1187348
| -0.874713
| 0
|
TbHoRh2
| 0.008994
|
['Ho', 'Rh', 'Tb']
|
# generated using pymatgen
data_TbHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85094768
_cell_length_b 4.85094768
_cell_length_c 4.85094768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHoRh2
_chemical_formula_sum 'Tb1 Ho1 Rh2'
_cell_volume 80.71695573
_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
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
65,
67,
45,
45
] | 4
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
4.201043923309186,
0,
2.4254738400000004
],
[
1.4003479744363954,
3.9607821949792847,
2.4254738400000004
],
[
0,
0,
4.85094768
]
] |
[
true,
true,
true
] |
mp-23353
| -0.445614
| 0.8462
|
Cu2HgI4
| 0
|
['Cu', 'Hg', 'I']
|
# generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67149480
_cell_length_b 7.67149480
_cell_length_c 7.67149480
_cell_angle_alpha 132.28374580
_cell_angle_beta 132.28374580
_cell_angle_gamma 69.78124876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2HgI4
_chemical_formula_sum 'Cu2 Hg1 I4'
_cell_volume 242.33915790
_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 0.25000000 0.75000000 0.50000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1
I I3 1 0.63317600 0.63317600 0.53460500 1
I I4 1 0.90142900 0.36682400 0.00000000 1
I I5 1 0.09857100 0.09857100 0.46539500 1
I I6 1 0.36682400 0.90142900 0.00000000 1
| 121
|
[
29,
29,
80,
53,
53,
53,
53
] | 7
|
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.633176,
0.633176,
0.534605
],
[
0.901429,
0.366824,
0
],
[
0.098571,
0.098571,
0.465395
],
[
0.366824,
0.901429,
0
]
] |
[
[
5.675540562000414,
0,
-5.161402115270138
],
[
-1.1101260259917745,
5.565912402951351,
-5.161402115270138
],
[
0,
0,
7.6714948
]
] |
[
true,
true,
true
] |
mp-2090
| -0.06793
| 0
|
FeCo
| 0
|
['Fe', 'Co']
|
# generated using pymatgen
data_FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84344600
_cell_length_b 2.84344600
_cell_length_c 2.84344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCo
_chemical_formula_sum 'Fe1 Co1'
_cell_volume 22.98978739
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
| 221
|
[
26,
27
] | 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
[
[
2.843446,
0,
1.7411085212241725e-16
],
[
4.572609915732433e-16,
2.843446,
1.7411085212241725e-16
],
[
0,
0,
2.843446
]
] |
[
true,
true,
true
] |
mp-1217476
| -1.112019
| 0
|
TbSi2IrRh
| 0
|
['Ir', 'Rh', 'Si', 'Tb']
|
# generated using pymatgen
data_TbSi2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77133918
_cell_length_b 5.77133918
_cell_length_c 5.77133918
_cell_angle_alpha 138.58121937
_cell_angle_beta 138.58121937
_cell_angle_gamma 60.01399015
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSi2IrRh
_chemical_formula_sum 'Tb1 Si2 Ir1 Rh1'
_cell_volume 83.26902141
_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
Si Si1 1 0.62160900 0.62160900 0.00000000 1
Si Si2 1 0.37839100 0.37839100 0.00000000 1
Ir Ir3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
| 119
|
[
65,
14,
14,
77,
45
] | 5
|
[
[
0,
0,
0
],
[
0.621609,
0.621609,
0
],
[
0.378391,
0.378391,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] |
[
[
3.8180738973386257,
0,
-4.3278941351498545
],
[
-0.5457027946224233,
3.778875063491758,
-4.3278941351498545
],
[
0,
0,
5.77133918
]
] |
[
true,
true,
true
] |
mp-1232213
| -1.855261
| 0.2214
|
YSe2
| 0.017414
|
['Se', 'Y']
|
# generated using pymatgen
data_YSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57296362
_cell_length_b 7.57296362
_cell_length_c 7.57296362
_cell_angle_alpha 148.64465785
_cell_angle_beta 135.74353051
_cell_angle_gamma 55.23723701
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSe2
_chemical_formula_sum 'Y2 Se4'
_cell_volume 156.68113517
_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 0.84969900 0.84969900 0.00000000 1
Y Y1 1 0.15030100 0.15030100 0.00000000 1
Se Se2 1 0.70699800 0.20699800 0.50000000 1
Se Se3 1 0.29300200 0.79300200 0.50000000 1
Se Se4 1 0.78810400 0.50000000 0.28810400 1
Se Se5 1 0.21189600 0.50000000 0.71189600 1
| 71
|
[
39,
39,
34,
34,
34,
34
] | 6
|
[
[
0.849699,
0.849699,
0
],
[
0.150301,
0.150301,
0
],
[
0.706998,
0.206998,
0.5
],
[
0.293002,
0.793002,
0.5
],
[
0.788104,
0.5,
0.288104
],
[
0.211896,
0.5,
0.711896
]
] |
[
[
5.284954237759256,
0,
-5.423931848265979
],
[
-0.44972738161016546,
3.9148002559346224,
-6.466982466978536
],
[
0,
0,
7.57296362
]
] |
[
true,
true,
true
] |
mp-1186713
| 0.03037
| 0
|
Pr3Dy
| 0.03037
|
['Dy', 'Pr']
|
# generated using pymatgen
data_Pr3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37239941
_cell_length_b 7.37239941
_cell_length_c 6.03207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Dy
_chemical_formula_sum 'Pr6 Dy2'
_cell_volume 283.93225955
_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 0.16748700 0.33497300 0.25000000 1
Pr Pr1 1 0.66502700 0.83251300 0.25000000 1
Pr Pr2 1 0.16748700 0.83251300 0.25000000 1
Pr Pr3 1 0.83251300 0.66502700 0.75000000 1
Pr Pr4 1 0.33497300 0.16748700 0.75000000 1
Pr Pr5 1 0.83251300 0.16748700 0.75000000 1
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1
| 194
|
[
59,
59,
59,
59,
59,
59,
66,
66
] | 8
|
[
[
0.167487,
0.334973,
0.25
],
[
0.665027,
0.832513,
0.25
],
[
0.167487,
0.832513,
0.25
],
[
0.832513,
0.665027,
0.75
],
[
0.334973,
0.167487,
0.75
],
[
0.832513,
0.167487,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
]
] |
[
[
7.37239941,
0,
4.514292669746167e-16
],
[
-3.6861991099436096,
6.384685519461337,
4.514292669746167e-16
],
[
0,
0,
6.03207
]
] |
[
true,
true,
true
] |
mp-1226069
| -0.301105
| 0
|
Co3SiMo2
| 0
|
['Co', 'Mo', 'Si']
|
# generated using pymatgen
data_Co3SiMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76879558
_cell_length_b 4.76879558
_cell_length_c 7.40046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3SiMo2
_chemical_formula_sum 'Co6 Si2 Mo4'
_cell_volume 145.74940340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.82871400 0.17128600 0.25000000 1
Co Co1 1 0.82871400 0.65742800 0.25000000 1
Co Co2 1 0.34257200 0.17128600 0.25000000 1
Co Co3 1 0.17128600 0.82871400 0.75000000 1
Co Co4 1 0.17128600 0.34257200 0.75000000 1
Co Co5 1 0.65742800 0.82871400 0.75000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Si Si7 1 0.00000000 0.00000000 0.00000000 1
Mo Mo8 1 0.33333300 0.66666700 0.43265600 1
Mo Mo9 1 0.66666700 0.33333300 0.56734400 1
Mo Mo10 1 0.66666700 0.33333300 0.93265600 1
Mo Mo11 1 0.33333300 0.66666700 0.06734400 1
| 194
|
[
27,
27,
27,
27,
27,
27,
14,
14,
42,
42,
42,
42
] | 12
|
[
[
0.828714,
0.171286,
0.25
],
[
0.828714,
0.657428,
0.25
],
[
0.342572,
0.171286,
0.25
],
[
0.171286,
0.828714,
0.75
],
[
0.171286,
0.342572,
0.75
],
[
0.657428,
0.828714,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.432656
],
[
0.6666666666666666,
0.3333333333333333,
0.567344
],
[
0.6666666666666666,
0.3333333333333333,
0.932656
],
[
0.3333333333333333,
0.6666666666666666,
0.067344
]
] |
[
[
4.76879558,
0,
2.9200451214175227e-16
],
[
-2.384397373375739,
4.1298983582730475,
2.9200451214175227e-16
],
[
0,
0,
7.40046
]
] |
[
true,
true,
true
] |
mp-1208115
| -1.965253
| 2.3775
|
V2NO5
| 0.037641
|
['N', 'O', 'V']
|
# generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11195907
_cell_length_b 6.11195907
_cell_length_c 11.65516338
_cell_angle_alpha 88.10304150
_cell_angle_beta 88.10304150
_cell_angle_gamma 34.89316059
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NO5
_chemical_formula_sum 'V4 N2 O10'
_cell_volume 248.91443885
_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 0.77912400 0.77912400 0.33900600 1
V V1 1 0.22087600 0.22087600 0.66099400 1
V V2 1 0.93001300 0.93001300 0.65799900 1
V V3 1 0.06998700 0.06998700 0.34200100 1
N N4 1 0.54469800 0.54469800 0.98153100 1
N N5 1 0.45530200 0.45530200 0.01846900 1
O O6 1 0.39238100 0.39238100 0.62799100 1
O O7 1 0.60761900 0.60761900 0.37200900 1
O O8 1 0.20270800 0.20270800 0.79729200 1
O O9 1 0.79729200 0.79729200 0.20270800 1
O O10 1 0.92217800 0.92217800 0.39887500 1
O O11 1 0.07782200 0.07782200 0.60112500 1
O O12 1 0.75855200 0.75855200 0.62548700 1
O O13 1 0.24144800 0.24144800 0.37451300 1
O O14 1 0.93893600 0.93893600 0.79442400 1
O O15 1 0.06106400 0.06106400 0.20557600 1
| 12
|
[
23,
23,
23,
23,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
|
[
[
0.779124,
0.779124,
0.339006
],
[
0.220876,
0.220876,
0.660994
],
[
0.930013,
0.930013,
0.657999
],
[
0.069987,
0.069987,
0.342001
],
[
0.544698,
0.544698,
0.981531
],
[
0.455302,
0.455302,
0.018469
],
[
0.392381,
0.392381,
0.627991
],
[
0.607619,
0.607619,
0.372009
],
[
0.202708,
0.202708,
0.797292
],
[
0.797292,
0.797292,
0.202708
],
[
0.922178,
0.922178,
0.398875
],
[
0.077822,
0.077822,
0.601125
],
[
0.758552,
0.758552,
0.625487
],
[
0.241448,
0.241448,
0.374513
],
[
0.938936,
0.938936,
0.794424
],
[
0.061064,
0.061064,
0.205576
]
] |
[
[
6.1086095608761735,
0,
0.2023188229687585
],
[
5.009200076880803,
3.4961443558590592,
0.2023188229687585
],
[
0,
0,
11.65516338
]
] |
[
true,
true,
true
] |
mp-23206
| -0.312472
| 0
|
BiPd
| 0.00836
|
['Bi', 'Pd']
|
# generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85224100
_cell_length_b 5.73430900
_cell_length_c 5.75015261
_cell_angle_alpha 78.89815893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPd
_chemical_formula_sum 'Bi8 Pd8'
_cell_volume 351.13628233
_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
Bi Bi0 1 0.28720200 0.11313800 0.84859200 1
Bi Bi1 1 0.78720200 0.88686200 0.15140800 1
Bi Bi2 1 0.29249600 0.64054800 0.39682700 1
Bi Bi3 1 0.79249600 0.35945200 0.60317300 1
Bi Bi4 1 0.50903700 0.11669700 0.34357200 1
Bi Bi5 1 0.00903700 0.88330300 0.65642800 1
Bi Bi6 1 0.50492900 0.64930400 0.89465200 1
Bi Bi7 1 0.00492900 0.35069600 0.10534800 1
Pd Pd8 1 0.55926900 0.17045400 0.82403900 1
Pd Pd9 1 0.05926900 0.82954600 0.17596100 1
Pd Pd10 1 0.56651900 0.59765600 0.40863800 1
Pd Pd11 1 0.06651900 0.40234400 0.59136200 1
Pd Pd12 1 0.73534600 0.84265700 0.66777500 1
Pd Pd13 1 0.23534600 0.15734300 0.33222500 1
Pd Pd14 1 0.73030400 0.40626600 0.08783100 1
Pd Pd15 1 0.23030400 0.59373400 0.91216900 1
| 4
|
[
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
|
[
[
0.287202,
0.113138,
0.848592
],
[
0.787202,
0.886862,
0.151408
],
[
0.292496,
0.640548,
0.396827
],
[
0.792496,
0.359452,
0.603173
],
[
0.509037,
0.116697,
0.343572
],
[
0.009037,
0.883303,
0.656428
],
[
0.504929,
0.649304,
0.894652
],
[
0.004929,
0.350696,
0.105348
],
[
0.559269,
0.170454,
0.824039
],
[
0.059269,
0.829546,
0.175961
],
[
0.566519,
0.597656,
0.408638
],
[
0.066519,
0.402344,
0.591362
],
[
0.735346,
0.842657,
0.667775
],
[
0.235346,
0.157343,
0.332225
],
[
0.730304,
0.406266,
0.087831
],
[
0.230304,
0.593734,
0.912169
]
] |
[
[
10.852241,
0,
6.645081102112835e-16
],
[
9.048905953459943e-16,
5.626999877950547,
1.1041612568033394
],
[
0,
0,
5.75015261
]
] |
[
true,
true,
true
] |
mp-1187320
| 0.038913
| 0
|
Tb5Mg
| 0.067352
|
['Mg', 'Tb']
|
# generated using pymatgen
data_Tb5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31809284
_cell_length_b 9.31809284
_cell_length_c 5.64080700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.76660774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Mg
_chemical_formula_sum 'Tb5 Mg1'
_cell_volume 185.32066598
_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 0.00148400 0.99851600 0.00000000 1
Tb Tb1 1 0.67109400 0.32890600 0.00000000 1
Tb Tb2 1 0.33228600 0.66771400 0.00000000 1
Tb Tb3 1 0.55458200 0.44541800 0.50000000 1
Tb Tb4 1 0.88498500 0.11501500 0.50000000 1
Mg Mg5 1 0.22223900 0.77776100 0.50000000 1
| 38
|
[
65,
65,
65,
65,
65,
12
] | 6
|
[
[
0.001484,
0.998516,
0
],
[
0.671094,
0.328906,
0
],
[
0.332286,
0.667714,
0
],
[
0.554582,
0.445418,
0.5
],
[
0.884985,
0.115015,
0.5
],
[
0.222239,
0.777761,
0.5
]
] |
[
[
9.31809284,
0,
5.705686285331935e-16
],
[
-8.625294688501429,
3.525782992665363,
5.705686285331935e-16
],
[
0,
0,
5.640807
]
] |
[
true,
true,
true
] |
mp-866009
| -0.497251
| 0
|
DyZrRu2
| 0.001464
|
['Dy', 'Ru', 'Zr']
|
# generated using pymatgen
data_DyZrRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71905530
_cell_length_b 4.71905530
_cell_length_c 4.71905530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrRu2
_chemical_formula_sum 'Dy1 Zr1 Ru2'
_cell_volume 74.31050295
_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
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 225
|
[
66,
40,
44,
44
] | 4
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] |
[
[
4.086821771663595,
0,
2.3595276500000004
],
[
1.3622739238878652,
3.853092517658864,
2.3595276500000004
],
[
0,
0,
4.7190553
]
] |
[
true,
true,
true
] |
mp-1219358
| -0.394496
| 0
|
ScAlFe
| 0
|
['Al', 'Fe', 'Sc']
|
# generated using pymatgen
data_ScAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293962
_cell_length_b 5.20775335
_cell_length_c 8.36926200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55063236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlFe
_chemical_formula_sum 'Sc4 Al4 Fe4'
_cell_volume 192.28743245
_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 0.66597300 0.33297200 0.55177300 1
Sc Sc1 1 0.34009600 0.67005800 0.42432300 1
Sc Sc2 1 0.34009600 0.67005800 0.07567700 1
Sc Sc3 1 0.66597300 0.33297200 0.94822700 1
Al Al4 1 0.98519600 0.99258900 0.48574100 1
Al Al5 1 0.98519600 0.99258900 0.01425900 1
Al Al6 1 0.17704400 0.34225900 0.75000000 1
Al Al7 1 0.17702500 0.83477400 0.75000000 1
Fe Fe8 1 0.66686900 0.83343600 0.75000000 1
Fe Fe9 1 0.82456200 0.64308700 0.25000000 1
Fe Fe10 1 0.82457500 0.18149800 0.25000000 1
Fe Fe11 1 0.34739300 0.17370800 0.25000000 1
| 38
|
[
21,
21,
21,
21,
13,
13,
13,
13,
26,
26,
26,
26
] | 12
|
[
[
0.665973,
0.332972,
0.551773
],
[
0.340096,
0.670058,
0.424323
],
[
0.340096,
0.670058,
0.075677
],
[
0.665973,
0.332972,
0.948227
],
[
0.985196,
0.992589,
0.485741
],
[
0.985196,
0.992589,
0.014259
],
[
0.177044,
0.342259,
0.75
],
[
0.177025,
0.834774,
0.75
],
[
0.666869,
0.833436,
0.75
],
[
0.824562,
0.643087,
0.25
],
[
0.824575,
0.181498,
0.25
],
[
0.347393,
0.173708,
0.25
]
] |
[
[
5.12293962,
0,
3.136895803929079e-16
],
[
-2.6470988799864505,
4.484814653250533,
3.188829235413203e-16
],
[
0,
0,
8.369262
]
] |
[
true,
true,
true
] |
mp-753230
| -1.836075
| 2.2938
|
LiFe(CO3)2
| 0.079192
|
['C', 'Fe', 'Li', 'O']
|
# generated using pymatgen
data_LiFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16427069
_cell_length_b 6.16427069
_cell_length_c 8.30347605
_cell_angle_alpha 82.67357696
_cell_angle_beta 82.67357696
_cell_angle_gamma 126.06705264
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(CO3)2
_chemical_formula_sum 'Li2 Fe2 C4 O12'
_cell_volume 244.74952340
_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 0.54544400 0.71813400 0.65595600 1
Li Li1 1 0.71813400 0.54544400 0.15595600 1
Fe Fe2 1 0.17055800 0.90401400 0.50001500 1
Fe Fe3 1 0.90401400 0.17055800 0.00001500 1
C C4 1 0.94767300 0.61524100 0.78968100 1
C C5 1 0.99704400 0.15000000 0.70523700 1
C C6 1 0.61524100 0.94767300 0.28968100 1
C C7 1 0.15000000 0.99704400 0.20523700 1
O O8 1 0.84489800 0.45979900 0.94254000 1
O O9 1 0.20208700 0.84180700 0.74059600 1
O O10 1 0.18004100 0.35818300 0.75833400 1
O O11 1 0.75722400 0.96355900 0.81391500 1
O O12 1 0.04144500 0.12312800 0.55641200 1
O O13 1 0.80583200 0.55286700 0.67705400 1
O O14 1 0.45979900 0.84489800 0.44254000 1
O O15 1 0.35818300 0.18004100 0.25833400 1
O O16 1 0.55286700 0.80583200 0.17705400 1
O O17 1 0.84180700 0.20208700 0.24059600 1
O O18 1 0.96355900 0.75722400 0.31391500 1
O O19 1 0.12312800 0.04144500 0.05641200 1
| 9
|
[
3,
3,
26,
26,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
|
[
[
0.545444,
0.718134,
0.655956
],
[
0.718134,
0.545444,
0.155956
],
[
0.170558,
0.904014,
0.500015
],
[
0.904014,
0.170558,
0.000015
],
[
0.947673,
0.615241,
0.789681
],
[
0.997044,
0.15,
0.705237
],
[
0.615241,
0.947673,
0.289681
],
[
0.15,
0.997044,
0.205237
],
[
0.844898,
0.459799,
0.94254
],
[
0.202087,
0.841807,
0.740596
],
[
0.180041,
0.358183,
0.758334
],
[
0.757224,
0.963559,
0.813915
],
[
0.041445,
0.123128,
0.556412
],
[
0.805832,
0.552867,
0.677054
],
[
0.459799,
0.844898,
0.44254
],
[
0.358183,
0.180041,
0.258334
],
[
0.552867,
0.805832,
0.177054
],
[
0.841807,
0.202087,
0.240596
],
[
0.963559,
0.757224,
0.313915
],
[
0.123128,
0.041445,
0.056412
]
] |
[
[
6.113943974295059,
0,
0.786080287740522
],
[
-3.760041665909888,
4.821036982998622,
0.786080287740522
],
[
0,
0,
8.30347605
]
] |
[
true,
true,
true
] |
mp-862560
| -1.434959
| 0.208
|
Cu3Mo2(HO5)2
| 0.029643
|
['Cu', 'H', 'Mo', 'O']
|
# generated using pymatgen
data_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40273900
_cell_length_b 5.68633589
_cell_length_c 7.61052594
_cell_angle_alpha 103.42623327
_cell_angle_beta 106.50203247
_cell_angle_gamma 97.32935825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Mo2(HO5)2
_chemical_formula_sum 'Cu3 Mo2 H2 O10'
_cell_volume 213.30496880
_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 0.22881600 0.08620600 0.19289200 1
Cu Cu1 1 0.77118400 0.91379400 0.80710800 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Mo Mo3 1 0.68554500 0.72083100 0.30809700 1
Mo Mo4 1 0.31445500 0.27916900 0.69190300 1
H H5 1 0.77083000 0.17334500 0.13233900 1
H H6 1 0.22917000 0.82665500 0.86766100 1
O O7 1 0.89283700 0.17928400 0.05803200 1
O O8 1 0.43681700 0.45412100 0.16748700 1
O O9 1 0.97893700 0.70344400 0.23687000 1
O O10 1 0.57213500 0.99808100 0.26888400 1
O O11 1 0.23082200 0.26579100 0.44455000 1
O O12 1 0.76917800 0.73420900 0.55545000 1
O O13 1 0.42786500 0.00191900 0.73111600 1
O O14 1 0.02106300 0.29655600 0.76313000 1
O O15 1 0.56318300 0.54587900 0.83251300 1
O O16 1 0.10716300 0.82071600 0.94196800 1
| 2
|
[
29,
29,
29,
42,
42,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17
|
[
[
0.228816,
0.086206,
0.192892
],
[
0.771184,
0.913794,
0.807108
],
[
0,
0.5,
0
],
[
0.685545,
0.720831,
0.308097
],
[
0.314455,
0.279169,
0.691903
],
[
0.77083,
0.173345,
0.132339
],
[
0.22917,
0.826655,
0.867661
],
[
0.892837,
0.179284,
0.058032
],
[
0.436817,
0.454121,
0.167487
],
[
0.978937,
0.703444,
0.23687
],
[
0.572135,
0.998081,
0.268884
],
[
0.230822,
0.265791,
0.44455
],
[
0.769178,
0.734209,
0.55545
],
[
0.427865,
0.001919,
0.731116
],
[
0.021063,
0.296556,
0.76313
],
[
0.563183,
0.545879,
0.832513
],
[
0.107163,
0.820716,
0.941968
]
] |
[
[
5.180198339905248,
0,
-1.5346445390916816
],
[
-1.147736230889577,
5.410531296319897,
-1.3203289324060177
],
[
0,
0,
7.61052594
]
] |
[
true,
true,
true
] |
mp-1113480
| -1.623649
| 0.9802
|
Cs2AgMoCl6
| 0.043438
|
['Ag', 'Cl', 'Cs', 'Mo']
|
# generated using pymatgen
data_Cs2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44442302
_cell_length_b 7.44442302
_cell_length_c 7.44442302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgMoCl6
_chemical_formula_sum 'Cs2 Ag1 Mo1 Cl6'
_cell_volume 291.72801200
_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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76439400 0.23560600 0.23560600 1
Cl Cl5 1 0.23560600 0.23560600 0.76439400 1
Cl Cl6 1 0.23560600 0.76439400 0.76439400 1
Cl Cl7 1 0.23560600 0.76439400 0.23560600 1
Cl Cl8 1 0.76439400 0.23560600 0.76439400 1
Cl Cl9 1 0.76439400 0.76439400 0.23560600 1
| 225
|
[
55,
55,
47,
42,
17,
17,
17,
17,
17,
17
] | 10
|
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.764394,
0.235606,
0.235606
],
[
0.235606,
0.235606,
0.764394
],
[
0.235606,
0.764394,
0.764394
],
[
0.235606,
0.764394,
0.235606
],
[
0.764394,
0.235606,
0.764394
],
[
0.764394,
0.764394,
0.235606
]
] |
[
[
6.44705945183767,
0,
3.722211510000001
],
[
2.1490198172792234,
6.078345942809656,
3.722211510000001
],
[
0,
0,
7.44442302
]
] |
[
true,
true,
true
] |
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