ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-5693 | mp-5693 | NaCrS2 | # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80839437
_cell_length_b 6.80839437
_cell_length_c 6.80839440
_cell_angle_alpha 30.60996414
_cell_angle_beta 30.60996414
_cell_angle_gamma 30.60996743
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrS2
_chemical_formula_sum 'Na1 Cr1 S2'
_cell_volume 72.54692545
_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 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.73246100 0.73246100 0.73246100 1
S S3 1 0.26753900 0.26753900 0.26753900 1
| # generated using pymatgen
data_NaCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59424582
_cell_length_b 3.59424582
_cell_length_c 19.45333644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrS2
_chemical_formula_sum 'Na3 Cr3 S6'
_cell_volume 217.64078394
_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
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 1.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.66666667 0.33333333 0.06579433 1.0
S S7 1 0.00000000 0.00000000 0.26753900 1.0
S S8 1 0.33333333 0.66666667 0.39912767 1.0
S S9 1 0.66666667 0.33333333 0.60087233 1.0
S S10 1 0.00000000 0.00000000 0.73246100 1.0
S S11 1 0.33333333 0.66666667 0.93420567 1.0
| [
[
2.5351724696323137,
1.5368051416060025,
4.352923237116885
],
[
0,
0,
0
],
[
3.7138299245587083,
2.2512996616517476,
6.85434273189014
],
[
1.3565150147059193,
0.8223106215602565,
1.8515037423436282
]
] | [
[
3.4667737991502148,
0,
0.948726037116886
],
[
1.6035711401144126,
3.073610283212004,
0.948726037116886
],
[
0,
0,
6.8083944
]
] | [
11,
24,
16,
16
] | [
1,
1,
1
] | -1.196885 | 1.0758 | 0 | 166 | 166 | [
"Na",
"Cr",
"S"
] |
mp-763912 | mp-763912 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65595379
_cell_length_b 4.65595379
_cell_length_c 8.98578782
_cell_angle_alpha 89.81693443
_cell_angle_beta 89.81693443
_cell_angle_gamma 87.44550420
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 194.59758941
_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 0.99049200 0.99049200 0.84891900 1
V V1 1 0.00950800 0.00950800 0.15108100 1
V V2 1 0.00000000 0.00000000 0.50000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.53994600 0.53994600 0.66715500 1
V V5 1 0.46005400 0.46005400 0.33284500 1
O O6 1 0.79446100 0.79446100 0.99761000 1
O O7 1 0.80609400 0.80609400 0.67181300 1
O O8 1 0.69935900 0.30760200 0.83347200 1
O O9 1 0.69239800 0.30064100 0.16652800 1
O O10 1 0.69232800 0.30767200 0.50000000 1
O O11 1 0.30760200 0.69935900 0.83347200 1
O O12 1 0.30064100 0.69239800 0.16652800 1
O O13 1 0.30767200 0.69232800 0.50000000 1
O O14 1 0.20553900 0.20553900 0.00239000 1
O O15 1 0.19390600 0.19390600 0.32818700 1
F F16 1 0.80130600 0.80130600 0.32774600 1
F F17 1 0.19869400 0.19869400 0.67225400 1
| # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72964801
_cell_length_b 6.43610600
_cell_length_c 8.98578782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25331077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V12 O20 F4'
_cell_volume 389.19517947
_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
V V0 1 0.00950800 0.00000000 0.84891900 1.0
V V1 1 0.99049200 0.00000000 0.15108100 1.0
V V2 1 0.00000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.00000000 0.00000000 1.0
V V4 1 0.46005400 0.00000000 0.66715500 1.0
V V5 1 0.53994600 0.00000000 0.33284500 1.0
V V6 1 0.50950800 0.50000000 0.84891900 1.0
V V7 1 0.49049200 0.50000000 0.15108100 1.0
V V8 1 0.50000000 0.50000000 0.50000000 1.0
V V9 1 0.00000000 0.50000000 0.00000000 1.0
V V10 1 0.96005400 0.50000000 0.66715500 1.0
V V11 1 0.03994600 0.50000000 0.33284500 1.0
O O12 1 0.20553900 0.00000000 0.99761000 1.0
O O13 1 0.19390600 0.00000000 0.67181300 1.0
O O14 1 0.49651950 0.80412150 0.83347200 1.0
O O15 1 0.50348050 0.80412150 0.16652800 1.0
O O16 1 0.50000000 0.80767200 0.50000000 1.0
O O17 1 0.49651950 0.19587850 0.83347200 1.0
O O18 1 0.50348050 0.19587850 0.16652800 1.0
O O19 1 0.50000000 0.19232800 0.50000000 1.0
O O20 1 0.79446100 0.00000000 0.00239000 1.0
O O21 1 0.80609400 0.00000000 0.32818700 1.0
O O22 1 0.70553900 0.50000000 0.99761000 1.0
O O23 1 0.69390600 0.50000000 0.67181300 1.0
O O24 1 0.99651950 0.30412150 0.83347200 1.0
O O25 1 0.00348050 0.30412150 0.16652800 1.0
O O26 1 0.00000000 0.30767200 0.50000000 1.0
O O27 1 0.99651950 0.69587850 0.83347200 1.0
O O28 1 0.00348050 0.69587850 0.16652800 1.0
O O29 1 0.00000000 0.69232800 0.50000000 1.0
O O30 1 0.29446100 0.50000000 0.00239000 1.0
O O31 1 0.30609400 0.50000000 0.32818700 1.0
F F32 1 0.19869400 0.00000000 0.32774600 1.0
F F33 1 0.80130600 0.00000000 0.67225400 1.0
F F34 1 0.69869400 0.50000000 0.32774600 1.0
F F35 1 0.30130600 0.50000000 0.67225400 1.0
| [
[
0.046241183618638756,
0.04422461144440332,
1.357864695422436
],
[
4.817156336221382,
4.607080757129744,
7.657675521402953
],
[
0,
0,
4.49289391
],
[
2.431698759920011,
2.325652684287073,
0.01487619841269419
],
[
2.237425482592481,
2.139851640... | [
[
4.655930024531743,
0,
0.01487619841269419
],
[
0.20746749530827796,
4.651305368574146,
0.01487619841269419
],
[
0,
0,
8.98578782
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.586575 | 0.4275 | 0.020403 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-1103166 | mp-1103166 | Nb4CuSi | # generated using pymatgen
data_Nb4CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07922300
_cell_length_b 6.23122500
_cell_length_c 6.23122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CuSi
_chemical_formula_sum 'Nb8 Cu2 Si2'
_cell_volume 197.21690872
_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 0.50000000 0.65634000 0.15963500 1
Nb Nb1 1 0.50000000 0.34366000 0.84036500 1
Nb Nb2 1 0.50000000 0.84036500 0.65634000 1
Nb Nb3 1 0.50000000 0.15963500 0.34366000 1
Nb Nb4 1 0.00000000 0.34366000 0.15963500 1
Nb Nb5 1 0.00000000 0.65634000 0.84036500 1
Nb Nb6 1 0.00000000 0.15963500 0.65634000 1
Nb Nb7 1 0.00000000 0.84036500 0.34366000 1
Cu Cu8 1 0.25000000 0.00000000 0.00000000 1
Cu Cu9 1 0.75000000 0.00000000 0.00000000 1
Si Si10 1 0.25000000 0.50000000 0.50000000 1
Si Si11 1 0.75000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Nb4CuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23122500
_cell_length_b 6.23122500
_cell_length_c 5.07922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4CuSi
_chemical_formula_sum 'Nb8 Cu2 Si2'
_cell_volume 197.21690872
_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 0.15963500 0.65634000 0.50000000 1.0
Nb Nb1 1 0.84036500 0.34366000 0.50000000 1.0
Nb Nb2 1 0.65634000 0.84036500 0.50000000 1.0
Nb Nb3 1 0.34366000 0.15963500 0.50000000 1.0
Nb Nb4 1 0.15963500 0.34366000 0.00000000 1.0
Nb Nb5 1 0.84036500 0.65634000 0.00000000 1.0
Nb Nb6 1 0.65634000 0.15963500 0.00000000 1.0
Nb Nb7 1 0.34366000 0.84036500 0.00000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.75000000 1.0
Si Si10 1 0.50000000 0.50000000 0.25000000 1.0
Si Si11 1 0.50000000 0.50000000 0.75000000 1.0
| [
[
2.5396114999999995,
4.089802216500001,
0.9947216028750004
],
[
2.5396115,
2.1414227835000004,
5.236503397125
],
[
2.5396114999999995,
5.236503397125,
4.089802216500001
],
[
2.5396115,
0.994721602875,
2.1414227835000004
],
[
-1.3112432787172453e-1... | [
[
5.079223,
0,
3.1101270945528085e-16
],
[
-3.815524875508483e-16,
6.231225,
3.815524875508483e-16
],
[
0,
0,
6.231225
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.225539 | 0 | 0.064503 | 124 | 124 | [
"Cu",
"Nb",
"Si"
] |
mp-1247029 | mp-1247029 | MgScCrS4 | # generated using pymatgen
data_MgScCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41104753
_cell_length_b 7.40097446
_cell_length_c 7.40168370
_cell_angle_alpha 59.92220580
_cell_angle_beta 59.95725984
_cell_angle_gamma 59.95626446
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScCrS4
_chemical_formula_sum 'Mg2 Sc2 Cr2 S8'
_cell_volume 286.71092306
_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 0.87420300 0.87578300 0.87580600 1
Mg Mg1 1 0.12581400 0.12420500 0.12417700 1
Sc Sc2 1 0.50000300 0.50000200 0.49997700 1
Sc Sc3 1 0.00000000 0.49996500 0.50001400 1
Cr Cr4 1 0.49992300 0.49998900 0.00007600 1
Cr Cr5 1 0.50006400 0.00004300 0.49999200 1
S S6 1 0.72253100 0.74682300 0.74687800 1
S S7 1 0.26678500 0.24441600 0.72202100 1
S S8 1 0.26678700 0.72200900 0.24439300 1
S S9 1 0.71624000 0.25318500 0.25309400 1
S S10 1 0.73317300 0.27798600 0.75560500 1
S S11 1 0.28376300 0.74684600 0.74685400 1
S S12 1 0.27748400 0.25314900 0.25315100 1
S S13 1 0.73323500 0.75559400 0.27796100 1
| # generated using pymatgen
data_MgScCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39262448
_cell_length_b 7.41104753
_cell_length_c 10.46636781
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScCrS4
_chemical_formula_sum 'Mg4 Sc4 Cr4 S16'
_cell_volume 573.42185000
_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
Mg Mg0 1 0.50000000 0.25000000 0.62419450 1.0
Mg Mg1 1 0.50000000 0.75000000 0.37580550 1.0
Mg Mg2 1 0.00000000 0.75000000 0.12419450 1.0
Mg Mg3 1 0.00000000 0.25000000 0.87580550 1.0
Sc Sc4 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc6 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr8 1 0.75000000 0.25000000 0.25000000 1.0
Cr Cr9 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr10 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr11 1 0.25000000 0.25000000 0.25000000 1.0
S S12 1 0.50000000 0.96938400 0.75313850 1.0
S S13 1 0.76120900 0.75000000 0.51677050 1.0
S S14 1 0.23879100 0.75000000 0.51677050 1.0
S S15 1 0.00000000 0.96938400 0.74686150 1.0
S S16 1 0.76120900 0.25000000 0.48322950 1.0
S S17 1 0.00000000 0.03061600 0.25313850 1.0
S S18 1 0.50000000 0.03061600 0.24686150 1.0
S S19 1 0.23879100 0.25000000 0.48322950 1.0
S S20 1 0.00000000 0.46938400 0.25313850 1.0
S S21 1 0.26120900 0.25000000 0.01677050 1.0
S S22 1 0.73879100 0.25000000 0.01677050 1.0
S S23 1 0.50000000 0.46938400 0.24686150 1.0
S S24 1 0.26120900 0.75000000 0.98322950 1.0
S S25 1 0.50000000 0.53061600 0.75313850 1.0
S S26 1 0.00000000 0.53061600 0.74686150 1.0
S S27 1 0.73879100 0.75000000 0.98322950 1.0
| [
[
6.409678400311391,
2.2633223306812265,
11.08421751159988
],
[
2.133575603750032,
3.7850504741470874,
3.6990940742563025
],
[
4.27155979179246,
3.024258982016859,
7.391605844268601
],
[
3.202592782660643,
0.00012701430473003268,
1.8459313427798212
],
... | [
[
6.404916413987563,
0,
3.6916043204721762
],
[
2.1384208126031448,
6.048300225225609,
3.690480154577968
],
[
0,
0,
7.401119763281654
]
] | [
12,
12,
21,
21,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.609518 | 0.9616 | 0.028026 | 74 | 74 | [
"Cr",
"Mg",
"S",
"Sc"
] |
mp-556953 | mp-556953 | RbPS3 | # generated using pymatgen
data_RbPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47057561
_cell_length_b 7.47057561
_cell_length_c 7.47057561
_cell_angle_alpha 122.34317794
_cell_angle_beta 105.65880823
_cell_angle_gamma 101.25071429
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPS3
_chemical_formula_sum 'Rb2 P2 S6'
_cell_volume 308.22489516
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.74172500 0.50000000 0.24172500 1
Rb Rb1 1 0.25827500 0.50000000 0.75827500 1
P P2 1 0.34301100 0.84301100 0.50000000 1
P P3 1 0.65698900 0.15698900 0.50000000 1
S S4 1 0.32623600 0.00000000 0.32623600 1
S S5 1 0.23568900 0.49975400 0.26406500 1
S S6 1 0.76431100 0.02837600 0.26406500 1
S S7 1 0.67376400 0.00000000 0.67376400 1
S S8 1 0.23568900 0.97162400 0.73593500 1
S S9 1 0.76431100 0.50024600 0.73593500 1
| # generated using pymatgen
data_RbPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20444600
_cell_length_b 9.02729800
_cell_length_c 9.47849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPS3
_chemical_formula_sum 'Rb4 P4 S12'
_cell_volume 616.44979006
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.24172500 0.50000000 1.0
Rb Rb1 1 0.00000000 0.75827500 0.50000000 1.0
Rb Rb2 1 0.50000000 0.74172500 0.00000000 1.0
Rb Rb3 1 0.50000000 0.25827500 0.00000000 1.0
P P4 1 0.50000000 0.00000000 0.34301100 1.0
P P5 1 0.50000000 0.00000000 0.65698900 1.0
P P6 1 0.00000000 0.50000000 0.84301100 1.0
P P7 1 0.00000000 0.50000000 0.15698900 1.0
S S8 1 0.50000000 0.82623600 0.50000000 1.0
S S9 1 0.26406500 0.00000000 0.23568900 1.0
S S10 1 0.26406500 0.00000000 0.76431100 1.0
S S11 1 0.50000000 0.17376400 0.50000000 1.0
S S12 1 0.73593500 0.00000000 0.23568900 1.0
S S13 1 0.73593500 0.00000000 0.76431100 1.0
S S14 1 0.00000000 0.32623600 0.00000000 1.0
S S15 1 0.76406500 0.50000000 0.73568900 1.0
S S16 1 0.76406500 0.50000000 0.26431100 1.0
S S17 1 0.00000000 0.67376400 0.00000000 1.0
S S18 1 0.23593500 0.50000000 0.73568900 1.0
S S19 1 0.23593500 0.50000000 0.26431100 1.0
| [
[
5.382447960858893,
4.848621829212921,
5.162004264476574
],
[
3.9311321432067476,
1.6883316632713843,
7.798839913363372
],
[
7.293012849574532,
4.294706538073771,
9.161353594229642
],
[
2.0205672544911097,
2.2422469544105343,
3.7994905836103037
],
[
... | [
[
6.31158234286563,
0,
3.4738984564984445
],
[
3.0019977612000113,
6.536953492484305,
2.0163701107619714
],
[
0,
0,
7.470575610579529
]
] | [
37,
37,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.980451 | 0.0016 | 0 | 71 | 71 | [
"Rb",
"P",
"S"
] |
mp-1183839 | mp-1183839 | DyMg5 | # generated using pymatgen
data_DyMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67399300
_cell_length_b 6.19948805
_cell_length_c 7.16385762
_cell_angle_alpha 72.89991084
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.23636565
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMg5
_chemical_formula_sum 'Dy1 Mg5'
_cell_volume 148.27298638
_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 0.36153300 0.72306600 0.77707900 1
Mg Mg1 1 0.03638900 0.07277800 0.94985600 1
Mg Mg2 1 0.68892100 0.37784300 0.12124400 1
Mg Mg3 1 0.36058800 0.72117600 0.27843300 1
Mg Mg4 1 0.03432100 0.06864200 0.43224500 1
Mg Mg5 1 0.68491400 0.36982900 0.60780800 1
| # generated using pymatgen
data_DyMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84214408
_cell_length_b 3.67399300
_cell_length_c 7.16385762
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.93079413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMg5
_chemical_formula_sum 'Dy2 Mg10'
_cell_volume 296.54597244
_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
Dy Dy0 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.17485600 0.00000000 0.32722300 1.0
Mg Mg3 1 0.32738850 0.50000000 0.15583500 1.0
Mg Mg4 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.17261150 0.00000000 0.84416500 1.0
Mg Mg6 1 0.32514400 0.50000000 0.67277700 1.0
Mg Mg7 1 0.67485600 0.50000000 0.32722300 1.0
Mg Mg8 1 0.82738850 0.00000000 0.15583500 1.0
Mg Mg9 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg10 1 0.67261150 0.50000000 0.84416500 1.0
Mg Mg11 1 0.82514400 0.00000000 0.67277700 1.0
| [
[
1.8369963619047358,
1.5601021763295158,
5.06205791666287
],
[
1.8369960376336347,
5.22348667964427,
5.114392089846886
],
[
0.0000015267531377544013,
3.5049090747927036,
-0.2655606568159864
],
[
1.8369963609622724,
1.5707494537070235,
1.4863836724311852
... | [
[
3.673993,
0,
2.249671883769891e-16
],
[
-1.8369969986576733,
5.633480093919546,
-1.8229087032618239
],
[
0,
0,
7.16385762
]
] | [
66,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.006692 | 0 | 0.0511 | 12 | 12 | [
"Dy",
"Mg"
] |
mp-976286 | mp-976286 | HoErRh2 | # generated using pymatgen
data_HoErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82449906
_cell_length_b 4.82449906
_cell_length_c 4.82449906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErRh2
_chemical_formula_sum 'Ho1 Er1 Rh2'
_cell_volume 79.40387191
_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 0.00000000 0.00000000 0.00000000 1
Er Er1 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
| # generated using pymatgen
data_HoErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82287200
_cell_length_b 6.82287200
_cell_length_c 6.82287200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErRh2
_chemical_formula_sum 'Ho4 Er4 Rh8'
_cell_volume 317.61548795
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.785425830996096,
1.9695934935895139,
4.824499059999999
],
[
4.1781387464941435,
2.954390240384271,
7.2367485899999995
],
[
1.392712915498048,
0.9847967467947574,
2.412249529999999
]
] | [
[
4.178138746494144,
0,
2.4122495300000004
],
[
1.392712915498047,
3.9391869871790277,
2.41224953
],
[
0,
0,
4.824499059999999
]
] | [
67,
68,
45,
45
] | [
1,
1,
1
] | -0.922379 | 0 | 0.008553 | 225 | 225 | [
"Er",
"Ho",
"Rh"
] |
mp-1018052 | mp-1018052 | HoFeC2 | # generated using pymatgen
data_HoFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72583024
_cell_length_b 3.72583024
_cell_length_c 3.60492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.96106275
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFeC2
_chemical_formula_sum 'Ho1 Fe1 C2'
_cell_volume 48.34652164
_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 0.00496500 0.99503500 0.00000000 1
Fe Fe1 1 0.61331300 0.38668700 0.50000000 1
C C2 1 0.45319200 0.85647000 0.50000000 1
C C3 1 0.14353000 0.54680800 0.50000000 1
| # generated using pymatgen
data_HoFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53829200
_cell_length_b 5.91025800
_cell_length_c 3.60492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFeC2
_chemical_formula_sum 'Ho2 Fe2 C4'
_cell_volume 96.69304329
_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 0.50000000 0.50496500 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00496500 0.00000000 1.0
Fe Fe2 1 0.50000000 0.11331300 0.50000000 1.0
Fe Fe3 1 0.00000000 0.61331300 0.50000000 1.0
C C4 1 0.65483100 0.79836100 0.50000000 1.0
C C5 1 0.34516900 0.79836100 0.50000000 1.0
C C6 1 0.15483100 0.29836100 0.50000000 1.0
C C7 1 0.84516900 0.29836100 0.50000000 1.0
| [
[
-2.193133301314151e-16,
3.5816584877224944,
-0.9385954359277083
],
[
1.802463,
1.3918915170239725,
1.9131575487404386
],
[
1.8024629999999997,
3.0828895918029864,
0.8647037731719122
],
[
1.8024629999999997,
1.968251884963405,
0.008810276135215298
]
] | [
[
3.604926,
0,
2.2073805435315355e-16
],
[
-2.2040765413419138e-16,
3.5995301549417804,
-0.9618698669587586
],
[
0,
0,
3.72583024
]
] | [
67,
26,
6,
6
] | [
1,
1,
1
] | -0.272062 | 0 | 0 | 38 | 38 | [
"C",
"Fe",
"Ho"
] |
mp-8388 | mp-8388 | K2CuF4 | # generated using pymatgen
data_K2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09713069
_cell_length_b 7.09713069
_cell_length_c 5.93277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.60416282
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuF4
_chemical_formula_sum 'K4 Cu2 F8'
_cell_volume 226.87850501
_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 0.35782000 0.64218000 0.00000000 1
K K1 1 0.14218000 0.85782000 0.50000000 1
K K2 1 0.85782000 0.14218000 0.50000000 1
K K3 1 0.64218000 0.35782000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.76795300 0.76795300 0.23199600 1
F F7 1 0.26795300 0.26795300 0.26800400 1
F F8 1 0.73204700 0.73204700 0.73199600 1
F F9 1 0.23204700 0.23204700 0.76800400 1
F F10 1 0.65353600 0.34646400 0.50000000 1
F F11 1 0.84646400 0.15353600 0.00000000 1
F F12 1 0.15353600 0.84646400 0.00000000 1
F F13 1 0.34646400 0.65353600 0.50000000 1
| # generated using pymatgen
data_K2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93084600
_cell_length_b 12.89581800
_cell_length_c 5.93277400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuF4
_chemical_formula_sum 'K8 Cu4 F16'
_cell_volume 453.75700992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.35782000 0.50000000 1.0
K K1 1 0.50000000 0.14218000 0.00000000 1.0
K K2 1 0.00000000 0.35782000 0.00000000 1.0
K K3 1 0.00000000 0.14218000 0.50000000 1.0
K K4 1 0.00000000 0.85782000 0.50000000 1.0
K K5 1 0.00000000 0.64218000 0.00000000 1.0
K K6 1 0.50000000 0.85782000 0.00000000 1.0
K K7 1 0.50000000 0.64218000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.26795300 0.00000000 0.73199600 1.0
F F13 1 0.76795300 0.00000000 0.76800400 1.0
F F14 1 0.23204700 0.00000000 0.23199600 1.0
F F15 1 0.73204700 0.00000000 0.26800400 1.0
F F16 1 0.00000000 0.15353600 0.00000000 1.0
F F17 1 0.00000000 0.34646400 0.50000000 1.0
F F18 1 0.50000000 0.15353600 0.50000000 1.0
F F19 1 0.50000000 0.34646400 0.00000000 1.0
F F20 1 0.76795300 0.50000000 0.73199600 1.0
F F21 1 0.26795300 0.50000000 0.76800400 1.0
F F22 1 0.73204700 0.50000000 0.23199600 1.0
F F23 1 0.23204700 0.50000000 0.26800400 1.0
F F24 1 0.50000000 0.65353600 0.00000000 1.0
F F25 1 0.50000000 0.84646400 0.50000000 1.0
F F26 1 0.00000000 0.65353600 0.50000000 1.0
F F27 1 0.00000000 0.84646400 0.00000000 1.0
| [
[
1.9280458416883521,
5.932774,
4.19227345824782
],
[
0.7661102167884695,
2.966387,
1.665802471336636
],
[
4.622201900165169,
2.966387,
2.9532186978322734
],
[
3.460266275265287,
5.932774,
0.4267477109210904
],
[
0,
0,
0
],
[
2.6941... | [
[
5.388312116953635,
0,
-2.4781095208310906
],
[
2.2714032834207636e-15,
5.932774,
3.6327763445823197e-16
],
[
0,
0,
7.09713069
]
] | [
19,
19,
19,
19,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.545856 | 0.3817 | 0.000239 | 64 | 64 | [
"Cu",
"F",
"K"
] |
mp-1228032 | mp-1228032 | AlSiMo6 | # generated using pymatgen
data_AlSiMo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95129300
_cell_length_b 4.95129300
_cell_length_c 4.95129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiMo6
_chemical_formula_sum 'Al1 Si1 Mo6'
_cell_volume 121.38244503
_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
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.50000000 0.75162400 0.00000000 1
Mo Mo3 1 0.24837600 0.00000000 0.50000000 1
Mo Mo4 1 0.00000000 0.50000000 0.75162400 1
Mo Mo5 1 0.50000000 0.24837600 0.00000000 1
Mo Mo6 1 0.75162400 0.00000000 0.50000000 1
Mo Mo7 1 0.00000000 0.50000000 0.24837600 1
| # generated using pymatgen
data_AlSiMo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95129300
_cell_length_b 4.95129300
_cell_length_c 4.95129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiMo6
_chemical_formula_sum 'Al1 Si1 Mo6'
_cell_volume 121.38244503
_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
Al Al0 1 0.50000000 0.50000000 0.50000000 1.0
Si Si1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.50000000 0.75162400 0.00000000 1.0
Mo Mo3 1 0.24837600 0.00000000 0.50000000 1.0
Mo Mo4 1 0.00000000 0.50000000 0.75162400 1.0
Mo Mo5 1 0.50000000 0.24837600 0.00000000 1.0
Mo Mo6 1 0.75162400 0.00000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.24837600 1.0
| [
[
2.4756465,
2.4756465,
2.4756465000000003
],
[
0,
0,
0
],
[
2.4756464999999994,
3.7215106498319996,
3.794664333677446e-16
],
[
1.229782350168,
0,
2.4756465
],
[
-1.5158962810226738e-16,
2.4756465,
3.7215106498319996
],
[
2.4756465,... | [
[
4.951293,
0,
3.0317925620453475e-16
],
[
-3.0317925620453475e-16,
4.951293,
3.0317925620453475e-16
],
[
0,
0,
4.951293
]
] | [
13,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.283526 | 0 | 0 | 200 | 200 | [
"Al",
"Mo",
"Si"
] |
mp-754195 | mp-754195 | Li4Cr3CoO8 | # generated using pymatgen
data_Li4Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91431400
_cell_length_b 5.11070500
_cell_length_c 5.11535411
_cell_angle_alpha 70.77084856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr3CoO8
_chemical_formula_sum 'Li4 Cr3 Co1 O8'
_cell_volume 145.99197888
_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 0.24644700 0.00000000 0.00000000 1
Li Li1 1 0.75355300 0.00000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Li Li3 1 0.50000000 0.50000000 0.00000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Cr Cr5 1 0.25021000 0.50000000 0.50000000 1
Cr Cr6 1 0.74979000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.25014300 0.75727100 0.72688700 1
O O9 1 0.74985700 0.75727100 0.72688700 1
O O10 1 0.00000000 0.74405700 0.27473600 1
O O11 1 0.00000000 0.25594300 0.72526400 1
O O12 1 0.50000000 0.74090100 0.27413700 1
O O13 1 0.25014300 0.24272900 0.27311300 1
O O14 1 0.50000000 0.25909900 0.72586300 1
O O15 1 0.74985700 0.24272900 0.27311300 1
| # generated using pymatgen
data_Li4Cr3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11070500
_cell_length_b 5.91431400
_cell_length_c 5.11535411
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.22915144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr3CoO8
_chemical_formula_sum 'Li4 Cr3 Co1 O8'
_cell_volume 145.99197895
_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 0.75355300 0.00000000 1.0
Li Li1 1 0.00000000 0.24644700 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr5 1 0.50000000 0.74979000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.25021000 0.50000000 1.0
Co Co7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.24272900 0.74985700 0.72688700 1.0
O O9 1 0.24272900 0.25014300 0.72688700 1.0
O O10 1 0.25594300 0.00000000 0.27473600 1.0
O O11 1 0.74405700 0.00000000 0.72526400 1.0
O O12 1 0.25909900 0.50000000 0.27413700 1.0
O O13 1 0.75727100 0.74985700 0.27311300 1.0
O O14 1 0.74090100 0.50000000 0.72586300 1.0
O O15 1 0.75727100 0.25014300 0.27311300 1.0
| [
[
-1.6847270011500068,
4.829963002165751,
4.456749057642001
],
[
-1.843510159357241e-32,
5.285180244475318e-32,
1.4575649423580006
],
[
0.8706254988499937,
4.829963002165751,
4.696953148567473e-16
],
[
2.5553525000000006,
4.730335340738848e-17,
2.957157
... | [
[
5.110705000000001,
0,
3.129404259818188e-16
],
[
-1.6847270011500068,
4.829963002165751,
3.132251018658379e-16
],
[
0,
0,
5.914314
]
] | [
3,
3,
3,
3,
24,
24,
24,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.225173 | 0.7715 | 0.019274 | 10 | 10 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1223799 | mp-1223799 | HoPaO4 | # generated using pymatgen
data_HoPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80382900
_cell_length_b 3.80382900
_cell_length_c 5.37371700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPaO4
_chemical_formula_sum 'Ho1 Pa1 O4'
_cell_volume 77.75292958
_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 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.74138900 1
O O3 1 0.00000000 0.50000000 0.25861100 1
O O4 1 0.50000000 0.00000000 0.25861100 1
O O5 1 0.00000000 0.50000000 0.74138900 1
| # generated using pymatgen
data_HoPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80382900
_cell_length_b 3.80382900
_cell_length_c 5.37371700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoPaO4
_chemical_formula_sum 'Ho1 Pa1 O4'
_cell_volume 77.75292958
_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 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.74138900 1.0
O O3 1 0.00000000 0.50000000 0.25861100 1.0
O O4 1 0.50000000 0.00000000 0.25861100 1.0
O O5 1 0.00000000 0.50000000 0.74138900 1.0
| [
[
0,
0,
0
],
[
1.9019144999999997,
1.9019145,
2.6868585000000005
],
[
1.9019145,
0,
3.984014672913
],
[
-1.1645867523384693e-16,
1.9019145,
1.389702327087
],
[
1.9019145,
0,
1.389702327087
],
[
-1.1645867523384693e-16,
1.9019145... | [
[
3.803829,
0,
2.3291735046769387e-16
],
[
-2.3291735046769387e-16,
3.803829,
2.3291735046769387e-16
],
[
0,
0,
5.373717
]
] | [
67,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.194537 | 2.6652 | 0 | 123 | 123 | [
"Ho",
"O",
"Pa"
] |
mp-27513 | mp-27513 | Sc7Cl10 | # generated using pymatgen
data_Sc7Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05071434
_cell_length_b 10.05071434
_cell_length_c 12.66433943
_cell_angle_alpha 88.19286195
_cell_angle_beta 88.19286195
_cell_angle_gamma 20.38634050
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7Cl10
_chemical_formula_sum 'Sc7 Cl10'
_cell_volume 445.41763828
_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 0.81253000 0.81253000 0.46712800 1
Sc Sc1 1 0.18747000 0.18747000 0.53287200 1
Sc Sc2 1 0.69645900 0.69645900 0.30505400 1
Sc Sc3 1 0.30354100 0.30354100 0.69494600 1
Sc Sc4 1 0.33217000 0.33217000 0.24880200 1
Sc Sc5 1 0.66783000 0.66783000 0.75119800 1
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1
Cl Cl7 1 0.89187000 0.89187000 0.12386100 1
Cl Cl8 1 0.10813000 0.10813000 0.87613900 1
Cl Cl9 1 0.22194700 0.22194700 0.15539800 1
Cl Cl10 1 0.77805300 0.77805300 0.84460200 1
Cl Cl11 1 0.55170000 0.55170000 0.11168700 1
Cl Cl12 1 0.44830000 0.44830000 0.88831300 1
Cl Cl13 1 0.10931000 0.10931000 0.36418700 1
Cl Cl14 1 0.59242900 0.59242900 0.60172200 1
Cl Cl15 1 0.40757100 0.40757100 0.39827800 1
Cl Cl16 1 0.89069000 0.89069000 0.63581300 1
| # generated using pymatgen
data_Sc7Cl10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.78416200
_cell_length_b 3.55729800
_cell_length_c 12.66433943
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.83612788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7Cl10
_chemical_formula_sum 'Sc14 Cl20'
_cell_volume 890.83527585
_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 0.81253000 0.00000000 0.53287200 1.0
Sc Sc1 1 0.68747000 0.50000000 0.46712800 1.0
Sc Sc2 1 0.69645900 0.00000000 0.69494600 1.0
Sc Sc3 1 0.80354100 0.50000000 0.30505400 1.0
Sc Sc4 1 0.83217000 0.50000000 0.75119800 1.0
Sc Sc5 1 0.66783000 0.00000000 0.24880200 1.0
Sc Sc6 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc7 1 0.31253000 0.50000000 0.53287200 1.0
Sc Sc8 1 0.18747000 0.00000000 0.46712800 1.0
Sc Sc9 1 0.19645900 0.50000000 0.69494600 1.0
Sc Sc10 1 0.30354100 0.00000000 0.30505400 1.0
Sc Sc11 1 0.33217000 0.00000000 0.75119800 1.0
Sc Sc12 1 0.16783000 0.50000000 0.24880200 1.0
Sc Sc13 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl14 1 0.89187000 0.00000000 0.87613900 1.0
Cl Cl15 1 0.60813000 0.50000000 0.12386100 1.0
Cl Cl16 1 0.72194700 0.50000000 0.84460200 1.0
Cl Cl17 1 0.77805300 0.00000000 0.15539800 1.0
Cl Cl18 1 0.55170000 0.00000000 0.88831300 1.0
Cl Cl19 1 0.94830000 0.50000000 0.11168700 1.0
Cl Cl20 1 0.60931000 0.50000000 0.63581300 1.0
Cl Cl21 1 0.59242900 0.00000000 0.39827800 1.0
Cl Cl22 1 0.90757100 0.50000000 0.60172200 1.0
Cl Cl23 1 0.89069000 0.00000000 0.36418700 1.0
Cl Cl24 1 0.39187000 0.50000000 0.87613900 1.0
Cl Cl25 1 0.10813000 0.00000000 0.12386100 1.0
Cl Cl26 1 0.22194700 0.00000000 0.84460200 1.0
Cl Cl27 1 0.27805300 0.50000000 0.15539800 1.0
Cl Cl28 1 0.05170000 0.50000000 0.88831300 1.0
Cl Cl29 1 0.44830000 0.00000000 0.11168700 1.0
Cl Cl30 1 0.10931000 0.00000000 0.63581300 1.0
Cl Cl31 1 0.09242900 0.50000000 0.39827800 1.0
Cl Cl32 1 0.40757100 0.00000000 0.60172200 1.0
Cl Cl33 1 0.39069000 0.50000000 0.36418700 1.0
| [
[
-8.51970482323349e-17,
3.7070325167245253,
5.797029532913116
],
[
1.7786489994388635,
6.179969448188597,
6.550357807835473
],
[
-5.888976861991881e-16,
6.002220926863389,
3.670891492232294
],
[
1.7786489994388632,
3.884781038049735,
8.676495848516293
]... | [
[
3.557297998877727,
0,
2.1782168039694465e-16
],
[
-1.7786489994388637,
9.887001964913125,
-0.3169520892514121
],
[
0,
0,
12.66433943
]
] | [
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.062785 | 0 | 0 | 12 | 12 | [
"Cl",
"Sc"
] |
mp-13503 | mp-13503 | ScZn2 | # generated using pymatgen
data_ScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28115801
_cell_length_b 5.28115801
_cell_length_c 8.49155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2
_chemical_formula_sum 'Sc4 Zn8'
_cell_volume 205.10484782
_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 0.33333300 0.66666700 0.56152900 1
Sc Sc1 1 0.66666700 0.33333300 0.06152900 1
Sc Sc2 1 0.66666700 0.33333300 0.43847100 1
Sc Sc3 1 0.33333300 0.66666700 0.93847100 1
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1
Zn Zn6 1 0.17105300 0.34210500 0.25000000 1
Zn Zn7 1 0.82894700 0.17105300 0.75000000 1
Zn Zn8 1 0.34210500 0.17105300 0.75000000 1
Zn Zn9 1 0.65789500 0.82894700 0.25000000 1
Zn Zn10 1 0.17105300 0.82894700 0.25000000 1
Zn Zn11 1 0.82894700 0.65789500 0.75000000 1
| # generated using pymatgen
data_ScZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28115801
_cell_length_b 5.28115801
_cell_length_c 8.49155000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn2
_chemical_formula_sum 'Sc4 Zn8'
_cell_volume 205.10484812
_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 0.33333333 0.66666667 0.56152900 1.0
Sc Sc1 1 0.66666667 0.33333333 0.06152900 1.0
Sc Sc2 1 0.66666667 0.33333333 0.43847100 1.0
Sc Sc3 1 0.33333333 0.66666667 0.93847100 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.17105250 0.34210500 0.25000000 1.0
Zn Zn7 1 0.82894750 0.17105250 0.75000000 1.0
Zn Zn8 1 0.34210500 0.17105250 0.75000000 1.0
Zn Zn9 1 0.65789500 0.82894750 0.25000000 1.0
Zn Zn10 1 0.17105250 0.82894750 0.25000000 1.0
Zn Zn11 1 0.82894750 0.65789500 0.75000000 1.0
| [
[
2.6405790002105207,
1.52453900027496,
3.7232984200500017
],
[
6.869436871500944e-16,
3.04907800054992,
7.969073420050002
],
[
6.869436871500944e-16,
3.04907800054992,
4.76825157995
],
[
2.6405790002105207,
1.52453900027496,
0.5224765799500006
],
[
... | [
[
5.28115800042104,
0,
1.4960303038005113e-15
],
[
-2.64057900021052,
4.573617000824881,
3.233776626368953e-16
],
[
0,
0,
8.49155
]
] | [
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.346288 | 0 | 0 | 194 | 194 | [
"Sc",
"Zn"
] |
mp-755706 | mp-755706 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91623978
_cell_length_b 5.91623978
_cell_length_c 7.62695598
_cell_angle_alpha 74.05698553
_cell_angle_beta 74.05698553
_cell_angle_gamma 72.74667302
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 239.65134210
_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 0.33291000 0.33291000 0.16693500 1
Mn Mn1 1 0.66338200 0.66338200 0.35239300 1
Mn Mn2 1 0.34730800 0.34730800 0.67143600 1
Mn Mn3 1 0.65986000 0.65986000 0.82102200 1
Mn Mn4 1 0.00252000 0.00252000 0.50111400 1
Mn Mn5 1 0.99619500 0.99619500 0.99466300 1
O O6 1 0.56856400 0.56856400 0.64008000 1
F F7 1 0.96994600 0.36264800 0.33035500 1
F F8 1 0.63868600 0.02154400 0.67095500 1
F F9 1 0.11119700 0.11119700 0.69986100 1
F F10 1 0.43348600 0.43348600 0.37262200 1
F F11 1 0.75876900 0.75876900 0.02796600 1
F F12 1 0.89960600 0.89960600 0.29222300 1
F F13 1 0.22913300 0.22913300 0.96585300 1
F F14 1 0.02154400 0.63868600 0.67095500 1
F F15 1 0.36264800 0.96994600 0.33035500 1
F F16 1 0.69585800 0.30839000 0.99560600 1
F F17 1 0.30839000 0.69585800 0.99560600 1
| # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52715599
_cell_length_b 7.01718399
_cell_length_c 7.62695598
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94676171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 479.30268360
_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 0.16709000 0.50000000 0.16693500 1.0
Mn Mn1 1 0.83661800 0.50000000 0.35239300 1.0
Mn Mn2 1 0.15269200 0.50000000 0.67143600 1.0
Mn Mn3 1 0.84014000 0.50000000 0.82102200 1.0
Mn Mn4 1 0.49748000 0.50000000 0.50111400 1.0
Mn Mn5 1 0.50380500 0.50000000 0.99466300 1.0
Mn Mn6 1 0.66709000 0.00000000 0.16693500 1.0
Mn Mn7 1 0.33661800 0.00000000 0.35239300 1.0
Mn Mn8 1 0.65269200 0.00000000 0.67143600 1.0
Mn Mn9 1 0.34014000 0.00000000 0.82102200 1.0
Mn Mn10 1 0.99748000 0.00000000 0.50111400 1.0
Mn Mn11 1 0.00380500 0.00000000 0.99466300 1.0
O O12 1 0.93143600 0.50000000 0.64008000 1.0
O O13 1 0.43143600 0.00000000 0.64008000 1.0
F F14 1 0.83370300 0.19635100 0.33035500 1.0
F F15 1 0.16988500 0.19142900 0.67095500 1.0
F F16 1 0.38880300 0.50000000 0.69986100 1.0
F F17 1 0.06651400 0.50000000 0.37262200 1.0
F F18 1 0.74123100 0.50000000 0.02796600 1.0
F F19 1 0.60039400 0.50000000 0.29222300 1.0
F F20 1 0.27086700 0.50000000 0.96585300 1.0
F F21 1 0.16988500 0.80857100 0.67095500 1.0
F F22 1 0.83370300 0.80364900 0.33035500 1.0
F F23 1 0.99787600 0.30626600 0.99560600 1.0
F F24 1 0.99787600 0.69373400 0.99560600 1.0
F F25 1 0.33370300 0.69635100 0.33035500 1.0
F F26 1 0.66988500 0.69142900 0.67095500 1.0
F F27 1 0.88880300 0.00000000 0.69986100 1.0
F F28 1 0.56651400 0.00000000 0.37262200 1.0
F F29 1 0.24123100 0.00000000 0.02796600 1.0
F F30 1 0.10039400 0.00000000 0.29222300 1.0
F F31 1 0.77086700 0.00000000 0.96585300 1.0
F F32 1 0.66988500 0.30857100 0.67095500 1.0
F F33 1 0.33370300 0.30364900 0.33035500 1.0
F F34 1 0.49787600 0.80626600 0.99560600 1.0
F F35 1 0.49787600 0.19373400 0.99560600 1.0
| [
[
4.702566206262734,
3.68469908131285,
8.521898815850427
],
[
2.372945826229967,
1.8593233826820497,
6.033332186893093
],
[
4.601069334419699,
3.6051711354993285,
4.627296104139872
],
[
2.3977737177865146,
1.8787772946944983,
2.4705664938111402
],
[
... | [
[
5.688673777870539,
0,
1.625079623717735
],
[
1.3606991796955081,
5.523541173324214,
1.625079623717735
],
[
0,
0,
7.62695598
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.837711 | 0.2647 | 0.033739 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1007664 | mp-1007664 | InPd3 | # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81109610
_cell_length_b 4.81109610
_cell_length_c 4.81109610
_cell_angle_alpha 128.61370594
_cell_angle_beta 128.61370594
_cell_angle_gamma 75.63293633
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In1 Pd3'
_cell_volume 66.14370697
_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
In In0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.75000000 0.25000000 0.50000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
| # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17171400
_cell_length_b 4.17171400
_cell_length_c 7.60132800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPd3
_chemical_formula_sum 'In2 Pd6'
_cell_volume 132.28741389
_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
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd4 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
1.444536472343733,
1.8285762143805233,
-1.8086520547635425
],
[
2.6018942253573907,
0.9142881071902618,
0.5968959951695103
],
[
0.28717871933007477,
2.742864321570785,
0.5968959953034054
]
] | [
[
3.759251978371048,
0,
-1.8086520548974374
],
[
-0.870179033683583,
3.657152428761047,
-1.8086520546296472
],
[
0,
0,
4.8110961
]
] | [
49,
46,
46,
46
] | [
1,
1,
1
] | -0.454477 | 0 | 0.004653 | 139 | 139 | [
"In",
"Pd"
] |
mp-1008634 | mp-1008634 | Au | # generated using pymatgen
data_Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93811369
_cell_length_b 2.93811369
_cell_length_c 4.87883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au
_chemical_formula_sum Au2
_cell_volume 36.47404223
_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
Au Au0 1 0.33333300 0.66666700 0.25000000 1
Au Au1 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93811369
_cell_length_b 2.93811369
_cell_length_c 4.87883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au
_chemical_formula_sum Au2
_cell_volume 36.47403974
_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
Au Au0 1 0.33333333 0.66666667 0.25000000 1.0
Au Au1 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
1.469057002209885,
0.8481603346605536,
3.659125500000001
],
[
-1.0873206055601492e-16,
1.6963206693211075,
1.2197085000000005
]
] | [
[
2.9381140044197696,
0,
8.322999588882237e-16
],
[
-1.469057002209885,
2.544481003981661,
1.7990757629947592e-16
],
[
0,
0,
4.878834
]
] | [
79,
79
] | [
1,
1,
1
] | 0.005301 | 0 | 0.005301 | 194 | 194 | [
"Au"
] |
mvc-11053 | mvc-11053 | La2TiZnO6 | # generated using pymatgen
data_La2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59127393
_cell_length_b 5.59127393
_cell_length_c 5.59127462
_cell_angle_alpha 60.94953618
_cell_angle_beta 60.94953618
_cell_angle_gamma 60.94953220
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiZnO6
_chemical_formula_sum 'La2 Ti1 Zn1 O6'
_cell_volume 126.24415602
_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 0.75014000 0.75014000 0.75014000 1
La La1 1 0.24986000 0.24986000 0.24986000 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.76307300 0.32114900 0.16069800 1
O O5 1 0.16069800 0.76307300 0.32114900 1
O O6 1 0.32114900 0.16069800 0.76307300 1
O O7 1 0.23692700 0.67885100 0.83930200 1
O O8 1 0.67885100 0.83930200 0.23692700 1
O O9 1 0.83930200 0.23692700 0.67885100 1
| # generated using pymatgen
data_La2TiZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67132834
_cell_length_b 5.67132834
_cell_length_c 13.59666214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TiZnO6
_chemical_formula_sum 'La6 Ti3 Zn3 O18'
_cell_volume 378.73245263
_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
La La0 1 0.33333333 0.66666667 0.41680667 1.0
La La1 1 0.33333333 0.66666667 0.91652667 1.0
La La2 1 0.00000000 0.00000000 0.75014000 1.0
La La3 1 0.00000000 0.00000000 0.24986000 1.0
La La4 1 0.66666667 0.33333333 0.08347333 1.0
La La5 1 0.66666667 0.33333333 0.58319333 1.0
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti8 1 0.33333333 0.66666667 0.66666667 1.0
Zn Zn9 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn10 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.68143300 0.92094200 0.08164000 1.0
O O13 1 0.07905800 0.76049100 0.08164000 1.0
O O14 1 0.23950900 0.31856700 0.08164000 1.0
O O15 1 0.98523367 0.41239133 0.25169333 1.0
O O16 1 0.42715767 0.01476633 0.25169333 1.0
O O17 1 0.58760867 0.57284233 0.25169333 1.0
O O18 1 0.34809967 0.25427533 0.41497333 1.0
O O19 1 0.74572467 0.09382433 0.41497333 1.0
O O20 1 0.90617567 0.65190033 0.41497333 1.0
O O21 1 0.65190033 0.74572467 0.58502667 1.0
O O22 1 0.09382433 0.34809967 0.58502667 1.0
O O23 1 0.25427533 0.90617567 0.58502667 1.0
O O24 1 0.01476633 0.58760867 0.74830667 1.0
O O25 1 0.41239133 0.42715767 0.74830667 1.0
O O26 1 0.57284233 0.98523367 0.74830667 1.0
O O27 1 0.31856700 0.07905800 0.91836000 1.0
O O28 1 0.76049100 0.68143300 0.91836000 1.0
O O29 1 0.92094200 0.23950900 0.91836000 1.0
| [
[
1.6204675552930343,
1.1541956019221902,
2.753780405987091
],
[
4.86503454705642,
3.465173652549076,
8.267513142348342
],
[
0,
0,
0
],
[
3.2427510511747273,
2.3096846272356335,
5.510646774167717
],
[
3.6966483345973895,
1.0944532993541138,
... | [
[
4.887848992120908,
0,
2.7150094641677174
],
[
1.5976531102285465,
4.619369254471267,
2.715009464167717
],
[
0,
0,
5.59127462
]
] | [
57,
57,
22,
30,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.38166 | 3.0826 | 0.060063 | 148 | 148 | [
"La",
"O",
"Ti",
"Zn"
] |
mp-4957 | mp-4957 | CaNbO3 | # generated using pymatgen
data_CaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55886600
_cell_length_b 5.71631700
_cell_length_c 7.98312100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNbO3
_chemical_formula_sum 'Ca4 Nb4 O12'
_cell_volume 253.67357057
_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 0.00871800 0.05194800 0.25000000 1
Ca Ca1 1 0.50871800 0.44805200 0.75000000 1
Ca Ca2 1 0.49128200 0.55194800 0.25000000 1
Ca Ca3 1 0.99128200 0.94805200 0.75000000 1
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1
Nb Nb5 1 0.00000000 0.50000000 0.00000000 1
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1
Nb Nb7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.80095200 0.20329700 0.54553600 1
O O9 1 0.30095200 0.29670300 0.45446400 1
O O10 1 0.69904800 0.70329700 0.95446400 1
O O11 1 0.19904800 0.79670300 0.04553600 1
O O12 1 0.19904800 0.79670300 0.45446400 1
O O13 1 0.69904800 0.70329700 0.54553600 1
O O14 1 0.30095200 0.29670300 0.04553600 1
O O15 1 0.80095200 0.20329700 0.95446400 1
O O16 1 0.58759900 0.97227600 0.25000000 1
O O17 1 0.08759900 0.52772400 0.75000000 1
O O18 1 0.91240100 0.47227600 0.25000000 1
O O19 1 0.41240100 0.02772400 0.75000000 1
| # generated using pymatgen
data_CaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55886600
_cell_length_b 5.71631700
_cell_length_c 7.98312100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNbO3
_chemical_formula_sum 'Ca4 Nb4 O12'
_cell_volume 253.67357057
_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 0.00871800 0.05194800 0.25000000 1.0
Ca Ca1 1 0.50871800 0.44805200 0.75000000 1.0
Ca Ca2 1 0.49128200 0.55194800 0.25000000 1.0
Ca Ca3 1 0.99128200 0.94805200 0.75000000 1.0
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.80095200 0.20329700 0.54553600 1.0
O O9 1 0.30095200 0.29670300 0.45446400 1.0
O O10 1 0.69904800 0.70329700 0.95446400 1.0
O O11 1 0.19904800 0.79670300 0.04553600 1.0
O O12 1 0.19904800 0.79670300 0.45446400 1.0
O O13 1 0.69904800 0.70329700 0.54553600 1.0
O O14 1 0.30095200 0.29670300 0.04553600 1.0
O O15 1 0.80095200 0.20329700 0.95446400 1.0
O O16 1 0.58759900 0.97227600 0.25000000 1.0
O O17 1 0.08759900 0.52772400 0.75000000 1.0
O O18 1 0.91240100 0.47227600 0.25000000 1.0
O O19 1 0.41240100 0.02772400 0.75000000 1.0
| [
[
0.04846219378799998,
0.296951235516,
1.99578025
],
[
2.827895193788,
2.561207264484,
5.98734075
],
[
2.730970806212,
3.155109735516,
1.9957802500000004
],
[
5.510403806212,
5.4193657644840005,
5.98734075
],
[
2.779433,
0,
1.70191186344726... | [
[
5.558866,
0,
3.4038237268945253e-16
],
[
-3.5002346584808004e-16,
5.716317,
3.5002346584808004e-16
],
[
0,
0,
7.983121
]
] | [
20,
20,
20,
20,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.157008 | 0 | 0.058931 | 62 | 62 | [
"Ca",
"Nb",
"O"
] |
mp-1225593 | mp-1225593 | Er4MgS7 | # generated using pymatgen
data_Er4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55122427
_cell_length_b 6.55122427
_cell_length_c 11.43632292
_cell_angle_alpha 76.17712023
_cell_angle_beta 76.17712023
_cell_angle_gamma 33.48486843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4MgS7
_chemical_formula_sum 'Er4 Mg1 S7'
_cell_volume 262.23536669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.69456300 0.69456300 0.19992400 1
Er Er1 1 0.30486300 0.30486300 0.80441500 1
Er Er2 1 0.11382700 0.11382700 0.57022900 1
Er Er3 1 0.00007800 0.00007800 0.00331000 1
Mg Mg4 1 0.88667200 0.88667200 0.42137100 1
S S5 1 0.03784000 0.03784000 0.22014600 1
S S6 1 0.96019300 0.96019300 0.78488400 1
S S7 1 0.34037400 0.34037400 0.05013200 1
S S8 1 0.65948700 0.65948700 0.94864700 1
S S9 1 0.74191700 0.74191700 0.64424200 1
S S10 1 0.26404400 0.26404400 0.35404500 1
S S11 1 0.49614100 0.49614100 0.49865400 1
| # generated using pymatgen
data_Er4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54702799
_cell_length_b 3.77442000
_cell_length_c 11.43632292
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.44778412
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4MgS7
_chemical_formula_sum 'Er8 Mg2 S14'
_cell_volume 524.47073285
_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
Er Er0 1 0.69456300 0.00000000 0.80007600 1.0
Er Er1 1 0.80486300 0.50000000 0.19558500 1.0
Er Er2 1 0.61382700 0.50000000 0.42977100 1.0
Er Er3 1 0.50007800 0.50000000 0.99669000 1.0
Er Er4 1 0.19456300 0.50000000 0.80007600 1.0
Er Er5 1 0.30486300 0.00000000 0.19558500 1.0
Er Er6 1 0.11382700 0.00000000 0.42977100 1.0
Er Er7 1 0.00007800 0.00000000 0.99669000 1.0
Mg Mg8 1 0.88667200 0.00000000 0.57862900 1.0
Mg Mg9 1 0.38667200 0.50000000 0.57862900 1.0
S S10 1 0.53784000 0.50000000 0.77985400 1.0
S S11 1 0.96019300 0.00000000 0.21511600 1.0
S S12 1 0.84037400 0.50000000 0.94986800 1.0
S S13 1 0.65948700 0.00000000 0.05135300 1.0
S S14 1 0.74191700 0.00000000 0.35575800 1.0
S S15 1 0.76404400 0.50000000 0.64595500 1.0
S S16 1 0.99614100 0.50000000 0.50134600 1.0
S S17 1 0.03784000 0.00000000 0.77985400 1.0
S S18 1 0.46019300 0.50000000 0.21511600 1.0
S S19 1 0.34037400 0.00000000 0.94986800 1.0
S S20 1 0.15948700 0.50000000 0.05135300 1.0
S S21 1 0.24191700 0.50000000 0.35575800 1.0
S S22 1 0.26404400 0.00000000 0.64595500 1.0
S S23 1 0.49614100 0.00000000 0.50134600 1.0
| [
[
-1.2692787968781238e-15,
3.7111308675302546,
1.3302391774729874
],
[
1.8872099986891953,
2.3709601132058378,
8.588682447977309
],
[
1.887209998689195,
4.692092118855152,
5.312426463653167
],
[
1.8872099986891948,
6.074169028498382,
-1.527128215322504
]... | [
[
3.7744199973783927,
0,
2.311165684213605e-16
],
[
-1.887209998689198,
6.075116746710869,
-1.5652266195403526
],
[
0,
0,
11.43632292
]
] | [
68,
68,
68,
68,
12,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.232233 | 0 | 0.024752 | 8 | 8 | [
"Er",
"Mg",
"S"
] |
mp-973635 | mp-973635 | Lu2ZnIn | # generated using pymatgen
data_Lu2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09814797
_cell_length_b 5.09814797
_cell_length_c 5.09814797
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnIn
_chemical_formula_sum 'Lu2 Zn1 In1'
_cell_volume 93.69627189
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20987000
_cell_length_b 7.20987000
_cell_length_c 7.20987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnIn
_chemical_formula_sum 'Lu8 Zn4 In4'
_cell_volume 374.78508790
_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
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.415125654272068,
3.1219652899264707,
7.647221955
],
[
1.4717085514240227,
1.0406550966421577,
2.549073985
],
[
0,
0,
0
],
[
2.943417102848046,
2.0813101932843137,
5.098147970000001
]
] | [
[
4.4151256542720665,
0,
2.5490739849999997
],
[
1.4717085514240233,
4.162620386568627,
2.5490739849999997
],
[
0,
0,
5.09814797
]
] | [
71,
71,
30,
49
] | [
1,
1,
1
] | -0.365838 | 0 | 0.010169 | 225 | 225 | [
"In",
"Lu",
"Zn"
] |
mp-1223662 | mp-1223662 | IrOsRu | # generated using pymatgen
data_IrOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72725515
_cell_length_b 2.72725515
_cell_length_c 6.67351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997944
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrOsRu
_chemical_formula_sum 'Ir1 Os1 Ru1'
_cell_volume 42.98696406
_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
Ir Ir0 1 0.00000000 0.00000000 0.00076900 1
Os Os1 1 0.66666700 0.33333300 0.33812400 1
Ru Ru2 1 0.33333300 0.66666700 0.66110700 1
| # generated using pymatgen
data_IrOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72725515
_cell_length_b 2.72725515
_cell_length_c 6.67351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrOsRu
_chemical_formula_sum 'Ir1 Os1 Ru1'
_cell_volume 42.98695508
_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
Ir Ir0 1 0.00000000 0.00000000 0.00076900 1.0
Os Os1 1 0.66666667 0.33333333 0.33812400 1.0
Ru Ru2 1 0.33333333 0.66666667 0.66110700 1.0
| [
[
0,
0,
6.668381068503
],
[
-3.9698821998366535e-16,
1.574581331893367,
4.417038090388
],
[
1.3636279987667348,
0.7872906659466833,
2.2616068411090007
]
] | [
[
2.727255997533469,
0,
7.725687468934806e-16
],
[
-1.3636279987667352,
2.3618719978400504,
1.6699621449528173e-16
],
[
0,
0,
6.673513
]
] | [
77,
76,
44
] | [
1,
1,
1
] | 0.030233 | 0 | 0.063299 | 156 | 156 | [
"Ir",
"Os",
"Ru"
] |
mp-756088 | mp-756088 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72168000
_cell_length_b 5.73092100
_cell_length_c 9.97924591
_cell_angle_alpha 55.00518868
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 268.06355139
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.23780500 0.76959600 0.23739600 1
Sr Sr1 1 0.73532300 0.27102500 0.23757700 1
Sr Sr2 1 0.76219500 0.76959600 0.73739600 1
Sr Sr3 1 0.26467700 0.27102500 0.73757700 1
Ta Ta4 1 0.74560000 0.00300900 0.99796400 1
Ta Ta5 1 0.74254500 0.53487500 0.48134400 1
Ta Ta6 1 0.25745500 0.53487500 0.98134400 1
Ta Ta7 1 0.25440000 0.00300900 0.49796400 1
N N8 1 0.47683800 0.77120700 0.00097800 1
N N9 1 0.24155200 0.80096700 0.73351700 1
N N10 1 0.52316200 0.77120700 0.50097800 1
N N11 1 0.75844800 0.80096700 0.23351700 1
O O12 1 0.75228300 0.22305600 0.73049700 1
O O13 1 0.47145300 0.31246600 0.46140000 1
O O14 1 0.97296000 0.71453200 0.00403000 1
O O15 1 0.97043900 0.25326700 0.46129700 1
O O16 1 0.24771700 0.22305600 0.23049700 1
O O17 1 0.52854700 0.31246600 0.96140000 1
O O18 1 0.02956100 0.25326700 0.96129700 1
O O19 1 0.02704000 0.71453200 0.50403000 1
| # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73092100
_cell_length_b 5.72168000
_cell_length_c 9.97924591
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.99481132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 268.06355153
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.76959600 0.76219500 0.76260400 1.0
Sr Sr1 1 0.27102500 0.26467700 0.76242300 1.0
Sr Sr2 1 0.76959600 0.23780500 0.26260400 1.0
Sr Sr3 1 0.27102500 0.73532300 0.26242300 1.0
Ta Ta4 1 0.00300900 0.25440000 0.00203600 1.0
Ta Ta5 1 0.53487500 0.25745500 0.51865600 1.0
Ta Ta6 1 0.53487500 0.74254500 0.01865600 1.0
Ta Ta7 1 0.00300900 0.74560000 0.50203600 1.0
N N8 1 0.77120700 0.52316200 0.99902200 1.0
N N9 1 0.80096700 0.75844800 0.26648300 1.0
N N10 1 0.77120700 0.47683800 0.49902200 1.0
N N11 1 0.80096700 0.24155200 0.76648300 1.0
O O12 1 0.22305600 0.24771700 0.26950300 1.0
O O13 1 0.31246600 0.52854700 0.53860000 1.0
O O14 1 0.71453200 0.02704000 0.99597000 1.0
O O15 1 0.25326700 0.02956100 0.53870300 1.0
O O16 1 0.22305600 0.75228300 0.76950300 1.0
O O17 1 0.31246600 0.47145300 0.03860000 1.0
O O18 1 0.25326700 0.97043900 0.03870300 1.0
O O19 1 0.71453200 0.97296000 0.49597000 1.0
| [
[
4.361035887600001,
5.690847809366748,
1.9461526747434839
],
[
1.5143970973600007,
2.816161835380179,
1.944889199546226
],
[
1.3606441124000002,
2.8253886139892934,
6.030939184793886
],
[
4.207282902639999,
5.681621030757631,
6.0351444158619145
],
[
... | [
[
5.72168,
0,
3.503518548872714e-16
],
[
-3.5091754317063475e-16,
5.730918390754905,
0.00546870626528685
],
[
0,
0,
8.17504172636609
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.749921 | 1.4941 | 0.000264 | 7 | 7 | [
"Sr",
"Ta",
"N",
"O"
] |
mp-569261 | mp-569261 | Pr7CoI12 | # generated using pymatgen
data_Pr7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04951256
_cell_length_b 10.04951256
_cell_length_c 10.04951264
_cell_angle_alpha 107.08823450
_cell_angle_beta 107.08823450
_cell_angle_gamma 107.08823481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7CoI12
_chemical_formula_sum 'Pr7 Co1 I12'
_cell_volume 843.19857119
_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 0.97311600 0.90197900 0.70093000 1
Pr Pr1 1 0.02688400 0.09802100 0.29907000 1
Pr Pr2 1 0.09802100 0.29907000 0.02688400 1
Pr Pr3 1 0.29907000 0.02688400 0.09802100 1
Pr Pr4 1 0.50000000 0.50000000 0.50000000 1
Pr Pr5 1 0.90197900 0.70093000 0.97311600 1
Pr Pr6 1 0.70093000 0.97311600 0.90197900 1
Co Co7 1 0.00000000 0.00000000 0.00000000 1
I I8 1 0.53089200 0.61066200 0.84182300 1
I I9 1 0.46910800 0.38933800 0.15817700 1
I I10 1 0.31765400 0.92533000 0.77221700 1
I I11 1 0.38933800 0.15817700 0.46910800 1
I I12 1 0.92533000 0.77221700 0.31765400 1
I I13 1 0.68234600 0.07467000 0.22778300 1
I I14 1 0.07467000 0.22778300 0.68234600 1
I I15 1 0.77221700 0.31765400 0.92533000 1
I I16 1 0.22778300 0.68234600 0.07467000 1
I I17 1 0.84182300 0.53089200 0.61066200 1
I I18 1 0.15817700 0.46910800 0.38933800 1
I I19 1 0.61066200 0.84182300 0.53089200 1
| # generated using pymatgen
data_Pr7CoI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.16594001
_cell_length_b 16.16594001
_cell_length_c 11.17682777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7CoI12
_chemical_formula_sum 'Pr21 Co3 I36'
_cell_volume 2529.59571101
_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 0.11444100 0.15774500 0.85867500 1.0
Pr Pr1 1 0.88555900 0.84225500 0.14132500 1.0
Pr Pr2 1 0.95669600 0.11444100 0.14132500 1.0
Pr Pr3 1 0.15774500 0.04330400 0.14132500 1.0
Pr Pr4 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr5 1 0.04330400 0.88555900 0.85867500 1.0
Pr Pr6 1 0.84225500 0.95669600 0.85867500 1.0
Pr Pr7 1 0.78110767 0.49107833 0.19200833 1.0
Pr Pr8 1 0.55222567 0.17558833 0.47465833 1.0
Pr Pr9 1 0.62336267 0.44777433 0.47465833 1.0
Pr Pr10 1 0.82441167 0.37663733 0.47465833 1.0
Pr Pr11 1 0.66666667 0.33333333 0.83333333 1.0
Pr Pr12 1 0.70997067 0.21889233 0.19200833 1.0
Pr Pr13 1 0.50892167 0.29002933 0.19200833 1.0
Pr Pr14 1 0.44777433 0.82441167 0.52534167 1.0
Pr Pr15 1 0.21889233 0.50892167 0.80799167 1.0
Pr Pr16 1 0.29002933 0.78110767 0.80799167 1.0
Pr Pr17 1 0.49107833 0.70997067 0.80799167 1.0
Pr Pr18 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr19 1 0.37663733 0.55222567 0.52534167 1.0
Pr Pr20 1 0.17558833 0.62336267 0.52534167 1.0
Co Co21 1 0.00000000 0.00000000 0.00000000 1.0
Co Co22 1 0.66666667 0.33333333 0.33333333 1.0
Co Co23 1 0.33333333 0.66666667 0.66666667 1.0
I I24 1 0.86976633 0.81930267 0.66112567 1.0
I I25 1 0.13023367 0.18069733 0.33887433 1.0
I I26 1 0.64592033 0.89951667 0.67173367 1.0
I I27 1 0.05046367 0.86976633 0.33887433 1.0
I I28 1 0.25359633 0.35407967 0.67173367 1.0
I I29 1 0.35407967 0.10048333 0.32826633 1.0
I I30 1 0.74640367 0.64592033 0.32826633 1.0
I I31 1 0.10048333 0.74640367 0.67173367 1.0
I I32 1 0.89951667 0.25359633 0.32826633 1.0
I I33 1 0.18069733 0.05046367 0.66112567 1.0
I I34 1 0.81930267 0.94953633 0.33887433 1.0
I I35 1 0.94953633 0.13023367 0.66112567 1.0
I I36 1 0.53643300 0.15263600 0.99445900 1.0
I I37 1 0.79690033 0.51403067 0.67220767 1.0
I I38 1 0.31258700 0.23285000 0.00506700 1.0
I I39 1 0.71713033 0.20309967 0.67220767 1.0
I I40 1 0.92026300 0.68741300 0.00506700 1.0
I I41 1 0.02074633 0.43381667 0.66159967 1.0
I I42 1 0.41307033 0.97925367 0.66159967 1.0
I I43 1 0.76715000 0.07973700 0.00506700 1.0
I I44 1 0.56618333 0.58692967 0.66159967 1.0
I I45 1 0.84736400 0.38379700 0.99445900 1.0
I I46 1 0.48596933 0.28286967 0.67220767 1.0
I I47 1 0.61620300 0.46356700 0.99445900 1.0
I I48 1 0.20309967 0.48596933 0.32779233 1.0
I I49 1 0.46356700 0.84736400 0.00554100 1.0
I I50 1 0.97925367 0.56618333 0.33840033 1.0
I I51 1 0.38379700 0.53643300 0.00554100 1.0
I I52 1 0.58692967 0.02074633 0.33840033 1.0
I I53 1 0.68741300 0.76715000 0.99493300 1.0
I I54 1 0.07973700 0.31258700 0.99493300 1.0
I I55 1 0.43381667 0.41307033 0.33840033 1.0
I I56 1 0.23285000 0.92026300 0.99493300 1.0
I I57 1 0.51403067 0.71713033 0.32779233 1.0
I I58 1 0.15263600 0.61620300 0.00554100 1.0
I I59 1 0.28286967 0.79690033 0.32779233 1.0
| [
[
0.8341161481587415,
0.23482399513682017,
2.636664595249344
],
[
4.774574896401694,
8.499887920382449,
1.5068691008259907
],
[
3.127672892785023,
7.878526718848154,
5.045968140672569
],
[
6.545880558877079,
6.1224216229449215,
4.121009147933904
],
[
... | [
[
9.60586049618031,
0,
-2.9529894719623324
],
[
-3.9971694516198735,
8.734711915519268,
-2.9529894719623324
],
[
0,
0,
10.04951264
]
] | [
59,
59,
59,
59,
59,
59,
59,
27,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.472424 | 0.0379 | 0 | 148 | 148 | [
"Co",
"I",
"Pr"
] |
mp-11533 | mp-11533 | ZrZnNi4 | # generated using pymatgen
data_ZrZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79341323
_cell_length_b 4.79341323
_cell_length_c 4.79341323
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnNi4
_chemical_formula_sum 'Zr1 Zn1 Ni4'
_cell_volume 77.87886487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.62420300 0.62420300 0.62420300 1
Ni Ni3 1 0.12739000 0.62420300 0.62420300 1
Ni Ni4 1 0.62420300 0.12739000 0.62420300 1
Ni Ni5 1 0.62420300 0.62420300 0.12739000 1
| # generated using pymatgen
data_ZrZnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77891000
_cell_length_b 6.77891000
_cell_length_c 6.77891000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnNi4
_chemical_formula_sum 'Zr4 Zn4 Ni16'
_cell_volume 311.51545949
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn5 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn6 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.62420300 0.87579700 0.12420300 1.0
Ni Ni9 1 0.87579700 0.12420300 0.62420300 1.0
Ni Ni10 1 0.87579700 0.87579700 0.37579700 1.0
Ni Ni11 1 0.62420300 0.12420300 0.87579700 1.0
Ni Ni12 1 0.62420300 0.37579700 0.62420300 1.0
Ni Ni13 1 0.87579700 0.62420300 0.12420300 1.0
Ni Ni14 1 0.87579700 0.37579700 0.87579700 1.0
Ni Ni15 1 0.62420300 0.62420300 0.37579700 1.0
Ni Ni16 1 0.12420300 0.87579700 0.62420300 1.0
Ni Ni17 1 0.37579700 0.12420300 0.12420300 1.0
Ni Ni18 1 0.37579700 0.87579700 0.87579700 1.0
Ni Ni19 1 0.12420300 0.12420300 0.37579700 1.0
Ni Ni20 1 0.12420300 0.37579700 0.12420300 1.0
Ni Ni21 1 0.37579700 0.62420300 0.62420300 1.0
Ni Ni22 1 0.37579700 0.37579700 0.37579700 1.0
Ni Ni23 1 0.12420300 0.62420300 0.87579700 1.0
| [
[
0,
0,
0
],
[
4.15121762801642,
2.9353541349515457,
7.190119845
],
[
4.1423949068176755,
1.4707963704698481,
4.79341323
],
[
2.0800160233899545,
1.4707963704698477,
5.984128233517994
],
[
2.0800160233899536,
1.470796370469849,
3.6026982264... | [
[
4.15121762801642,
0,
2.3967066150000003
],
[
1.3837392093388068,
3.9138055132687275,
2.3967066150000003
],
[
0,
0,
4.79341323
]
] | [
40,
30,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.413618 | 0 | 0 | 216 | 216 | [
"Zr",
"Zn",
"Ni"
] |
mp-1112418 | mp-1112418 | K2SbAuBr6 | # generated using pymatgen
data_K2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94552980
_cell_length_b 7.94552980
_cell_length_c 7.94552980
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SbAuBr6
_chemical_formula_sum 'K2 Sb1 Au1 Br6'
_cell_volume 354.69378950
_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.74921100 0.25078900 0.25078900 1
Br Br5 1 0.25078900 0.25078900 0.74921100 1
Br Br6 1 0.25078900 0.74921100 0.74921100 1
Br Br7 1 0.25078900 0.74921100 0.25078900 1
Br Br8 1 0.74921100 0.25078900 0.74921100 1
Br Br9 1 0.74921100 0.74921100 0.25078900 1
| # generated using pymatgen
data_K2SbAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23667600
_cell_length_b 11.23667600
_cell_length_c 11.23667600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SbAuBr6
_chemical_formula_sum 'K8 Sb4 Au4 Br24'
_cell_volume 1418.77515928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25078900 0.00000000 1.0
Br Br17 1 0.75078900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74921100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75078900 1.0
Br Br20 1 0.00000000 0.50000000 0.24921100 1.0
Br Br21 1 0.74921100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75078900 0.50000000 1.0
Br Br23 1 0.75078900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24921100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25078900 1.0
Br Br26 1 0.00000000 0.00000000 0.74921100 1.0
Br Br27 1 0.74921100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25078900 0.50000000 1.0
Br Br29 1 0.25078900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74921100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25078900 1.0
Br Br32 1 0.50000000 0.50000000 0.74921100 1.0
Br Br33 1 0.24921100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75078900 0.00000000 1.0
Br Br35 1 0.25078900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24921100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75078900 1.0
Br Br38 1 0.50000000 0.00000000 0.24921100 1.0
Br Br39 1 0.24921100 0.50000000 0.00000000 1.0
| [
[
2.293676884442096,
1.621874478839839,
3.9727648999999996
],
[
6.88103065332629,
4.865623436519519,
11.9182947
],
[
0,
0,
0
],
[
4.587353768884194,
3.2437489576796783,
7.945529799999999
],
[
3.4441347487867944,
4.860504800664299,
5.9654163... | [
[
6.881030653326291,
0,
3.972764899999999
],
[
2.293676884442095,
6.487497915359358,
3.9727649000000005
],
[
0,
0,
7.945529799999999
]
] | [
19,
19,
51,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.236174 | 0.2596 | 0.064811 | 225 | 225 | [
"Au",
"Br",
"K",
"Sb"
] |
mp-561243 | mp-561243 | Sr2CuClO2 | # generated using pymatgen
data_Sr2CuClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03741169
_cell_length_b 4.03741169
_cell_length_c 27.80849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuClO2
_chemical_formula_sum 'Sr6 Cu3 Cl3 O6'
_cell_volume 392.56733965
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.32738200 0.98718900 0.57727500 1
Sr Sr1 1 0.65980700 0.67261800 0.24394200 1
Sr Sr2 1 0.34019300 0.01281100 0.08939100 1
Sr Sr3 1 0.67261800 0.65980700 0.75605800 1
Sr Sr4 1 0.98718900 0.32738200 0.42272500 1
Sr Sr5 1 0.01281100 0.34019300 0.91060900 1
Cu Cu6 1 0.00000000 0.32383100 0.66666700 1
Cu Cu7 1 0.67616900 0.67616900 0.00000000 1
Cu Cu8 1 0.32383100 0.00000000 0.33333300 1
Cl Cl9 1 0.00000000 0.34830700 0.16666700 1
Cl Cl10 1 0.65169300 0.65169300 0.50000000 1
Cl Cl11 1 0.34830700 0.00000000 0.83333300 1
O O12 1 0.99355100 0.32001200 0.60123000 1
O O13 1 0.67998800 0.67353900 0.93456300 1
O O14 1 0.32001200 0.99355100 0.39877000 1
O O15 1 0.00644900 0.32646100 0.73210300 1
O O16 1 0.67353900 0.67998800 0.06543700 1
O O17 1 0.32646100 0.00644900 0.26789700 1
| # generated using pymatgen
data_Sr2CuClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03741169
_cell_length_b 4.03741169
_cell_length_c 27.80849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuClO2
_chemical_formula_sum 'Sr6 Cu3 Cl3 O6'
_cell_volume 392.56731951
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.32738200 0.98718900 0.57727500 1.0
Sr Sr1 1 0.65980700 0.67261800 0.24394167 1.0
Sr Sr2 1 0.34019300 0.01281100 0.08939167 1.0
Sr Sr3 1 0.67261800 0.65980700 0.75605833 1.0
Sr Sr4 1 0.98718900 0.32738200 0.42272500 1.0
Sr Sr5 1 0.01281100 0.34019300 0.91060833 1.0
Cu Cu6 1 0.00000000 0.32383100 0.66666667 1.0
Cu Cu7 1 0.67616900 0.67616900 0.00000000 1.0
Cu Cu8 1 0.32383100 0.00000000 0.33333333 1.0
Cl Cl9 1 0.00000000 0.34830700 0.16666667 1.0
Cl Cl10 1 0.65169300 0.65169300 0.50000000 1.0
Cl Cl11 1 0.34830700 0.00000000 0.83333333 1.0
O O12 1 0.99355100 0.32001200 0.60123000 1.0
O O13 1 0.67998800 0.67353900 0.93456333 1.0
O O14 1 0.32001200 0.99355100 0.39877000 1.0
O O15 1 0.00644900 0.32646100 0.73210333 1.0
O O16 1 0.67353900 0.67998800 0.06543667 1.0
O O17 1 0.32646100 0.00644900 0.26789667 1.0
| [
[
1.383679634668049,
2.3070158351489383,
11.755344780700002
],
[
1.3476376577494131,
0.04479367430793086,
21.024832844536
],
[
1.3060947069815965,
2.351809509456869,
25.322663091628
],
[
-0.6710683419501167,
3.4517073254525115,
6.783659155464001
],
[
... | [
[
4.037411999399059,
0,
1.1437057364213035e-15
],
[
-2.01870599969953,
3.4965009997604426,
2.472201651499303e-16
],
[
0,
0,
27.808492
]
] | [
38,
38,
38,
38,
38,
38,
29,
29,
29,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.506354 | 2.3809 | 0 | 152 | 152 | [
"Cl",
"Cu",
"O",
"Sr"
] |
mp-2319 | mp-2319 | P2Os | # generated using pymatgen
data_P2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94843700
_cell_length_b 5.12694400
_cell_length_c 5.93519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Os
_chemical_formula_sum 'P4 Os2'
_cell_volume 89.71922051
_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
P P0 1 0.50000000 0.33755300 0.87220300 1
P P1 1 0.50000000 0.66244700 0.12779700 1
P P2 1 0.00000000 0.16244700 0.37220300 1
P P3 1 0.00000000 0.83755300 0.62779700 1
Os Os4 1 0.50000000 0.50000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_P2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94843700
_cell_length_b 5.12694400
_cell_length_c 5.93519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Os
_chemical_formula_sum 'P4 Os2'
_cell_volume 89.71922051
_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
P P0 1 0.50000000 0.33755300 0.87220300 1.0
P P1 1 0.50000000 0.66244700 0.12779700 1.0
P P2 1 0.00000000 0.16244700 0.37220300 1.0
P P3 1 0.00000000 0.83755300 0.62779700 1.0
Os Os4 1 0.50000000 0.50000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.4742185,
1.730615328032,
5.176695756788
],
[
1.4742184999999999,
3.396328671968,
0.7585002432120003
],
[
-5.0997762873706416e-17,
0.8328566719680001,
2.209097756788
],
[
-2.6293701507667993e-16,
4.294087328032,
3.7260982432120007
],
[
1.4742184... | [
[
2.948437,
0,
1.8053969672688123e-16
],
[
-3.1393477795038636e-16,
5.126944,
3.1393477795038636e-16
],
[
0,
0,
5.935196
]
] | [
15,
15,
15,
15,
76,
76
] | [
1,
1,
1
] | -0.520795 | 0.8561 | 0 | 58 | 58 | [
"P",
"Os"
] |
mp-752759 | mp-752759 | Co2NiO6 | # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88442411
_cell_length_b 9.58248500
_cell_length_c 4.89342450
_cell_angle_alpha 90.00322996
_cell_angle_beta 60.05560002
_cell_angle_gamma 90.00070625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiO6
_chemical_formula_sum 'Co4 Ni2 O12'
_cell_volume 198.46232886
_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 0.33340900 0.00000000 0.33326800 1
Co Co1 1 0.16664400 0.50000000 0.66671500 1
Co Co2 1 0.83333200 0.50000000 0.33333300 1
Co Co3 1 0.66667300 0.00000000 0.66666300 1
Ni Ni4 1 0.99992700 0.00000000 0.00006300 1
Ni Ni5 1 0.50002100 0.50000000 0.99995700 1
O O6 1 0.16753400 0.59800300 0.99994500 1
O O7 1 0.33252800 0.09796900 0.00002400 1
O O8 1 0.66747600 0.90201800 0.00008200 1
O O9 1 0.83252000 0.40199900 0.99994700 1
O O10 1 0.99998300 0.90201900 0.33208100 1
O O11 1 0.16787300 0.40199900 0.33210100 1
O O12 1 0.50002700 0.59800200 0.33210200 1
O O13 1 0.66789700 0.09799100 0.33203000 1
O O14 1 0.99992700 0.09797000 0.66792700 1
O O15 1 0.33218400 0.90202900 0.66785800 1
O O16 1 0.49995800 0.40198800 0.66795200 1
O O17 1 0.83208900 0.59801300 0.66795200 1
| # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88442411
_cell_length_b 8.48040450
_cell_length_c 9.58248500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiO6
_chemical_formula_sum 'Co8 Ni4 O24'
_cell_volume 396.92466054
_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
Co Co0 1 0.00000000 0.83335050 0.00000000 1.0
Co Co1 1 0.00000000 0.66664950 0.50000000 1.0
Co Co2 1 0.50000000 0.83335050 0.50000000 1.0
Co Co3 1 0.50000000 0.66664950 0.00000000 1.0
Co Co4 1 0.50000000 0.33335050 0.00000000 1.0
Co Co5 1 0.50000000 0.16664950 0.50000000 1.0
Co Co6 1 0.00000000 0.33335050 0.50000000 1.0
Co Co7 1 0.00000000 0.16664950 0.00000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.83245200 0.50000000 0.59800300 1.0
O O13 1 0.16754800 0.00000000 0.09800300 1.0
O O14 1 0.83245200 0.00000000 0.90199700 1.0
O O15 1 0.16754800 0.50000000 0.40199700 1.0
O O16 1 0.33393500 0.83394400 0.90201900 1.0
O O17 1 0.16606500 0.83394400 0.40201900 1.0
O O18 1 0.83393500 0.83394400 0.59798100 1.0
O O19 1 0.66606500 0.83394400 0.09798100 1.0
O O20 1 0.16606500 0.66605600 0.09798100 1.0
O O21 1 0.83393500 0.66605600 0.90201900 1.0
O O22 1 0.66606500 0.66605600 0.40201900 1.0
O O23 1 0.33393500 0.66605600 0.59798100 1.0
O O24 1 0.33245200 0.00000000 0.59800300 1.0
O O25 1 0.66754800 0.50000000 0.09800300 1.0
O O26 1 0.33245200 0.50000000 0.90199700 1.0
O O27 1 0.66754800 0.00000000 0.40199700 1.0
O O28 1 0.83393500 0.33394400 0.90201900 1.0
O O29 1 0.66606500 0.33394400 0.40201900 1.0
O O30 1 0.33393500 0.33394400 0.59798100 1.0
O O31 1 0.16606500 0.33394400 0.09798100 1.0
O O32 1 0.66606500 0.16605600 0.09798100 1.0
O O33 1 0.33393500 0.16605600 0.90201900 1.0
O O34 1 0.16606500 0.16605600 0.40201900 1.0
O O35 1 0.83393500 0.16605600 0.59798100 1.0
| [
[
0.000047752340702042736,
2.8270785089318524,
-0.00016385046925089782
],
[
0.00023959227175165255,
1.4134007411932896,
4.791160580134232
],
[
2.442476324697145,
2.8268014823865792,
4.791048559264603
],
[
2.4423409334730657,
1.4134007411932896,
-0.00011202... | [
[
4.884424109628932,
0,
-0.000060207305964960976
],
[
-2.4418254188386674,
4.240202223579868,
-0.0002156518502257866
],
[
0,
0,
9.582485
]
] | [
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.944068 | 0 | 0.050461 | 64 | 64 | [
"Co",
"Ni",
"O"
] |
mp-1206506 | mp-1206506 | EuO2 | # generated using pymatgen
data_EuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91193800
_cell_length_b 3.88886405
_cell_length_c 5.47309703
_cell_angle_alpha 89.62100755
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuO2
_chemical_formula_sum 'Eu2 O4'
_cell_volume 83.26037650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25050600 0.74861300 1
Eu Eu1 1 0.25000000 0.74949400 0.25138700 1
O O2 1 0.75000000 0.74767700 0.49783700 1
O O3 1 0.25000000 0.25232300 0.50216300 1
O O4 1 0.75000000 0.75104100 0.99612700 1
O O5 1 0.25000000 0.24895900 0.00387300 1
| # generated using pymatgen
data_EuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50171512
_cell_length_b 5.50171512
_cell_length_c 5.50171512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuO2
_chemical_formula_sum 'Eu4 O8'
_cell_volume 166.53069528
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu2 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.25000000 0.75000000 0.25000000 1.0
O O5 1 0.25000000 0.25000000 0.25000000 1.0
O O6 1 0.25000000 0.25000000 0.75000000 1.0
O O7 1 0.25000000 0.75000000 0.75000000 1.0
O O8 1 0.75000000 0.75000000 0.75000000 1.0
O O9 1 0.75000000 0.25000000 0.75000000 1.0
O O10 1 0.75000000 0.25000000 0.25000000 1.0
O O11 1 0.75000000 0.75000000 0.25000000 1.0
| [
[
2.9146165083433884,
0.9779844999999996,
1.3951449392561814
],
[
0.9741624656622584,
2.9339535000000003,
4.103675440331102
],
[
0.9812283770580267,
0.9779844999999996,
2.7548774166138026
],
[
2.90755059694762,
2.9339535000000003,
2.743942962973482
],
... | [
[
3.888778974005647,
0,
0.025723349587284155
],
[
-2.3953711750814496e-16,
3.911938,
2.3953711750814496e-16
],
[
0,
0,
5.47309703
]
] | [
63,
63,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.640877 | 0 | 0.001115 | 225 | 225 | [
"Eu",
"O"
] |
mp-1234 | mp-1234 | LuAl2 | # generated using pymatgen
data_LuAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48873961
_cell_length_b 5.48873961
_cell_length_c 5.48873961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl2
_chemical_formula_sum 'Lu2 Al4'
_cell_volume 116.92379067
_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
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 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
| # generated using pymatgen
data_LuAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76225000
_cell_length_b 7.76225000
_cell_length_c 7.76225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl2
_chemical_formula_sum 'Lu8 Al16'
_cell_volume 467.69516209
_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
Lu Lu0 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu2 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu4 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.37500000 0.37500000 0.12500000 1.0
Al Al9 1 0.12500000 0.87500000 0.87500000 1.0
Al Al10 1 0.37500000 0.62500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.12500000 1.0
Al Al12 1 0.37500000 0.87500000 0.62500000 1.0
Al Al13 1 0.12500000 0.37500000 0.37500000 1.0
Al Al14 1 0.37500000 0.12500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.62500000 1.0
Al Al16 1 0.87500000 0.37500000 0.62500000 1.0
Al Al17 1 0.62500000 0.87500000 0.37500000 1.0
Al Al18 1 0.87500000 0.62500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.62500000 1.0
Al Al20 1 0.87500000 0.87500000 0.12500000 1.0
Al Al21 1 0.62500000 0.37500000 0.87500000 1.0
Al Al22 1 0.87500000 0.12500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.75338793701789,
3.3611528438756855,
8.233109415
],
[
0,
0,
0
],
[
2.376693968508945,
1.6805764219378434,
4.1165547075
],
[
3.1689252913452606,
3.9213449845216326,
5.48873961
],
[
2.376693968508945,
1.6805764219378434,
6.860924512499999
... | [
[
4.753387937017892,
0,
2.7443698050000003
],
[
1.5844626456726294,
4.48153712516758,
2.744369805
],
[
0,
0,
5.488739609999999
]
] | [
71,
71,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.482302 | 0 | 0 | 227 | 227 | [
"Lu",
"Al"
] |
mp-773044 | mp-773044 | LiCuO2 | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20986381
_cell_length_b 5.20986381
_cell_length_c 7.38749139
_cell_angle_alpha 60.59837871
_cell_angle_beta 60.59837871
_cell_angle_gamma 30.44087085
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 87.45998043
_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 0.34156400 0.34156400 0.88871900 1
Li Li1 1 0.05549300 0.05549300 0.42159500 1
Cu Cu2 1 0.86397900 0.86397900 0.26320200 1
Cu Cu3 1 0.15655500 0.15655500 0.73180300 1
O O4 1 0.73681700 0.73681700 0.81325800 1
O O5 1 0.56491200 0.56491200 0.66181400 1
O O6 1 0.43483500 0.43483500 0.35902500 1
O O7 1 0.28084400 0.28084400 0.18448400 1
| # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05423399
_cell_length_b 2.73552600
_cell_length_c 7.38749139
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.58225011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li4 Cu4 O8'
_cell_volume 174.91996065
_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 0.15843600 0.50000000 0.88871900 1.0
Li Li1 1 0.94450700 0.00000000 0.42159500 1.0
Li Li2 1 0.65843600 0.00000000 0.88871900 1.0
Li Li3 1 0.44450700 0.50000000 0.42159500 1.0
Cu Cu4 1 0.63602100 0.50000000 0.26320200 1.0
Cu Cu5 1 0.34344500 0.50000000 0.73180300 1.0
Cu Cu6 1 0.13602100 0.00000000 0.26320200 1.0
Cu Cu7 1 0.84344500 0.00000000 0.73180300 1.0
O O8 1 0.26318300 0.00000000 0.81325800 1.0
O O9 1 0.93508800 0.50000000 0.66181400 1.0
O O10 1 0.06516500 0.50000000 0.35902500 1.0
O O11 1 0.71915600 0.00000000 0.18448400 1.0
O O12 1 0.76318300 0.50000000 0.81325800 1.0
O O13 1 0.43508800 0.00000000 0.66181400 1.0
O O14 1 0.56516500 0.00000000 0.35902500 1.0
O O15 1 0.21915600 0.50000000 0.18448400 1.0
| [
[
1.400366711922824,
2.1107961756941083,
6.615910682665764
],
[
0.6792390589383765,
2.304377728631505,
3.407261494454021
],
[
2.3226003387748024,
0.04358123893359579,
2.2431941545866696
],
[
1.5034406352818295,
4.708583116444728,
6.1271917342748035
],
... | [
[
2.676643144887075,
0,
0.5645210018638198
],
[
1.1353926581913834,
4.930004404252941,
1.244436018652396
],
[
0,
0,
6.627833563242228
]
] | [
3,
3,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.425871 | 0.3343 | 0.024711 | 8 | 8 | [
"Li",
"Cu",
"O"
] |
mp-29092 | mp-29092 | Ba3(GeN)2 | # generated using pymatgen
data_Ba3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10656800
_cell_length_b 9.72566600
_cell_length_c 10.23605881
_cell_angle_alpha 66.34425113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(GeN)2
_chemical_formula_sum 'Ba6 Ge4 N4'
_cell_volume 374.46712685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.02719500 0.82676900 1
Ba Ba1 1 0.25000000 0.97280500 0.17323100 1
Ba Ba2 1 0.75000000 0.61420000 0.14358100 1
Ba Ba3 1 0.25000000 0.38580000 0.85641900 1
Ba Ba4 1 0.75000000 0.81265900 0.55906600 1
Ba Ba5 1 0.25000000 0.18734100 0.44093400 1
Ge Ge6 1 0.25000000 0.75279200 0.84731100 1
Ge Ge7 1 0.25000000 0.57888000 0.44494500 1
Ge Ge8 1 0.75000000 0.24720800 0.15268900 1
Ge Ge9 1 0.75000000 0.42112000 0.55505500 1
N N10 1 0.75000000 0.18200700 0.00079100 1
N N11 1 0.25000000 0.81799300 0.99920900 1
N N12 1 0.75000000 0.07101400 0.32396700 1
N N13 1 0.25000000 0.92898600 0.67603300 1
| # generated using pymatgen
data_Ba3(GeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72566600
_cell_length_b 4.10656800
_cell_length_c 10.23605881
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.65574887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(GeN)2
_chemical_formula_sum 'Ba6 Ge4 N4'
_cell_volume 374.46712668
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.97280500 0.25000000 0.82676900 1.0
Ba Ba1 1 0.02719500 0.75000000 0.17323100 1.0
Ba Ba2 1 0.38580000 0.25000000 0.14358100 1.0
Ba Ba3 1 0.61420000 0.75000000 0.85641900 1.0
Ba Ba4 1 0.18734100 0.25000000 0.55906600 1.0
Ba Ba5 1 0.81265900 0.75000000 0.44093400 1.0
Ge Ge6 1 0.24720800 0.75000000 0.84731100 1.0
Ge Ge7 1 0.42112000 0.75000000 0.44494500 1.0
Ge Ge8 1 0.75279200 0.25000000 0.15268900 1.0
Ge Ge9 1 0.57888000 0.25000000 0.55505500 1.0
N N10 1 0.81799300 0.25000000 0.00079100 1.0
N N11 1 0.18200700 0.75000000 0.99920900 1.0
N N12 1 0.92898600 0.25000000 0.32396700 1.0
N N13 1 0.07101400 0.75000000 0.67603300 1.0
| [
[
1.0266419999999996,
8.666179922947954,
4.666649242098407
],
[
3.0799260000000004,
0.24226516414345048,
1.667078818998696
],
[
1.0266419999999998,
3.4368781145998644,
-0.03581564292812724
],
[
3.079926,
5.471566972491542,
6.369543704025231
],
[
1.... | [
[
4.106568,
0,
2.514547678340474e-16
],
[
-5.454849380643226e-16,
8.908445087091405,
-3.9023307489028953
],
[
0,
0,
10.23605881
]
] | [
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.686235 | 0 | 0 | 11 | 11 | [
"Ba",
"Ge",
"N"
] |
mp-30501 | mp-30501 | Ti2Cd | # generated using pymatgen
data_Ti2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07814868
_cell_length_b 7.07814868
_cell_length_c 7.07814868
_cell_angle_alpha 156.66155926
_cell_angle_beta 156.66155926
_cell_angle_gamma 33.24211616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Cd
_chemical_formula_sum 'Ti2 Cd1'
_cell_volume 55.60430148
_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 0.67792200 0.67792200 0.00000000 1
Ti Ti1 1 0.32207800 0.32207800 0.00000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86327000
_cell_length_b 2.86327000
_cell_length_c 13.56481201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Cd
_chemical_formula_sum 'Ti4 Cd2'
_cell_volume 111.20860308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.82207800 1.0
Ti Ti1 1 0.00000000 0.00000000 0.67792200 1.0
Ti Ti2 1 0.00000000 0.00000000 0.32207800 1.0
Ti Ti3 1 0.50000000 0.50000000 0.17792200 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.8198704145373366,
1.8992247539372873,
1.7335088518738766
],
[
0.8646130725560702,
0.9023139982160387,
4.186382850166943
],
[
0,
0,
0
]
] | [
[
2.8040908138556335,
0,
-0.5791284890151929
],
[
-0.11960732676222659,
2.801538752153326,
-0.5791284889439879
],
[
0,
0,
7.07814868
]
] | [
22,
22,
48
] | [
1,
1,
1
] | -0.0696 | 0 | 0 | 139 | 139 | [
"Ti",
"Cd"
] |
mp-1178361 | mp-1178361 | DyClO | # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79391300
_cell_length_b 4.19082500
_cell_length_c 9.47154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyClO
_chemical_formula_sum 'Dy2 Cl2 O2'
_cell_volume 150.59397022
_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
Dy Dy0 1 0.50000000 0.00000000 0.11255700 1
Dy Dy1 1 0.00000000 0.50000000 0.88744300 1
Cl Cl2 1 0.00000000 0.00000000 0.31393800 1
Cl Cl3 1 0.50000000 0.50000000 0.68606200 1
O O4 1 0.00000000 0.00000000 0.97336500 1
O O5 1 0.50000000 0.50000000 0.02663500 1
| # generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79391300
_cell_length_b 4.19082500
_cell_length_c 9.47154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyClO
_chemical_formula_sum 'Dy2 Cl2 O2'
_cell_volume 150.59397022
_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
Dy Dy0 1 0.50000000 0.00000000 0.11255700 1.0
Dy Dy1 1 0.00000000 0.50000000 0.88744300 1.0
Cl Cl2 1 0.00000000 0.00000000 0.31393800 1.0
Cl Cl3 1 0.50000000 0.50000000 0.68606200 1.0
O O4 1 0.00000000 0.00000000 0.97336500 1.0
O O5 1 0.50000000 0.50000000 0.02663500 1.0
| [
[
1.8969565,
0,
1.0660883528940002
],
[
-1.2830701055091768e-16,
2.0954125,
8.405453647105999
],
[
0,
0,
2.9734769523959996
],
[
1.8969564999999997,
2.0954125,
6.498065047603999
],
[
0,
0,
9.21926747883
],
[
1.8969564999999997,
... | [
[
3.793913,
0,
2.3231017058467663e-16
],
[
-2.5661402110183536e-16,
4.190825,
2.5661402110183536e-16
],
[
0,
0,
9.471542
]
] | [
66,
66,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.506048 | 5.1946 | 0.04895 | 59 | 59 | [
"Cl",
"Dy",
"O"
] |
mp-12627 | mp-12627 | Nb3S4 | # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66783190
_cell_length_b 9.66783190
_cell_length_c 3.40854500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S4
_chemical_formula_sum 'Nb6 S8'
_cell_volume 275.90390534
_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 0.51388500 0.88505900 0.75000000 1
Nb Nb1 1 0.62882600 0.51388500 0.25000000 1
Nb Nb2 1 0.88505900 0.37117400 0.25000000 1
Nb Nb3 1 0.11494100 0.62882600 0.75000000 1
Nb Nb4 1 0.37117400 0.48611500 0.75000000 1
Nb Nb5 1 0.48611500 0.11494100 0.25000000 1
S S6 1 0.65373300 0.71074000 0.75000000 1
S S7 1 0.94299300 0.65373300 0.25000000 1
S S8 1 0.71074000 0.05700700 0.25000000 1
S S9 1 0.28926000 0.94299300 0.75000000 1
S S10 1 0.05700700 0.34626700 0.75000000 1
S S11 1 0.34626700 0.28926000 0.25000000 1
S S12 1 0.33333300 0.66666700 0.25000000 1
S S13 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Nb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66783190
_cell_length_b 9.66783190
_cell_length_c 3.40854500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3S4
_chemical_formula_sum 'Nb6 S8'
_cell_volume 275.90390331
_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 0.51388500 0.88505900 0.75000000 1.0
Nb Nb1 1 0.62882600 0.51388500 0.25000000 1.0
Nb Nb2 1 0.88505900 0.37117400 0.25000000 1.0
Nb Nb3 1 0.11494100 0.62882600 0.75000000 1.0
Nb Nb4 1 0.37117400 0.48611500 0.75000000 1.0
Nb Nb5 1 0.48611500 0.11494100 0.25000000 1.0
S S6 1 0.65373300 0.71074000 0.75000000 1.0
S S7 1 0.94299300 0.65373300 0.25000000 1.0
S S8 1 0.71074000 0.05700700 0.25000000 1.0
S S9 1 0.28926000 0.94299300 0.75000000 1.0
S S10 1 0.05700700 0.34626700 0.75000000 1.0
S S11 1 0.34626700 0.28926000 0.25000000 1.0
S S12 1 0.33333333 0.66666667 0.25000000 1.0
S S13 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0.8521362500000013,
4.070040654801009,
1.238608738732848
],
[
2.5564087500000015,
3.1076870082287313,
6.762377678958815
],
[
2.5564087500000006,
0.9623536465722773,
4.144062959774031
],
[
0.8521362500000029,
7.410234434028009,
0.6898528937806805
],
[... | [
[
3.408545,
0,
2.0871318619998576e-16
],
[
3.2055028654395127e-15,
8.372588080600288,
-4.833916046445287
],
[
0,
0,
9.667831899999998
]
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.387402 | 0 | 0 | 176 | 176 | [
"Nb",
"S"
] |
mp-1221595 | mp-1221595 | MnHg4S5 | # generated using pymatgen
data_MnHg4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.13147512
_cell_length_b 15.13147512
_cell_length_c 15.13147512
_cell_angle_alpha 164.10658609
_cell_angle_beta 164.10658609
_cell_angle_gamma 22.54994583
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnHg4S5
_chemical_formula_sum 'Mn1 Hg4 S5'
_cell_volume 259.76617235
_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
Hg Hg1 1 0.90354700 0.90354700 0.00000000 1
Hg Hg2 1 0.30053100 0.30053100 0.00000000 1
Hg Hg3 1 0.69946900 0.69946900 0.00000000 1
Hg Hg4 1 0.09645300 0.09645300 0.00000000 1
S S5 1 0.25000000 0.75000000 0.50000000 1
S S6 1 0.64815900 0.14815900 0.50000000 1
S S7 1 0.04280300 0.54280300 0.50000000 1
S S8 1 0.45719700 0.95719700 0.50000000 1
S S9 1 0.85184100 0.35184100 0.50000000 1
| # generated using pymatgen
data_MnHg4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18391200
_cell_length_b 4.18391200
_cell_length_c 29.67888000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnHg4S5
_chemical_formula_sum 'Mn2 Hg8 S10'
_cell_volume 519.53234456
_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 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.59645300 1.0
Hg Hg3 1 0.00000000 0.00000000 0.69946900 1.0
Hg Hg4 1 0.50000000 0.50000000 0.80053100 1.0
Hg Hg5 1 0.00000000 0.00000000 0.90354700 1.0
Hg Hg6 1 0.00000000 0.00000000 0.09645300 1.0
Hg Hg7 1 0.50000000 0.50000000 0.19946900 1.0
Hg Hg8 1 0.00000000 0.00000000 0.30053100 1.0
Hg Hg9 1 0.50000000 0.50000000 0.40354700 1.0
S S10 1 0.00000000 0.50000000 0.75000000 1.0
S S11 1 0.50000000 0.00000000 0.85184100 1.0
S S12 1 0.00000000 0.50000000 0.95719700 1.0
S S13 1 0.00000000 0.50000000 0.54280300 1.0
S S14 1 0.50000000 0.00000000 0.64815900 1.0
S S15 1 0.50000000 0.00000000 0.25000000 1.0
S S16 1 0.00000000 0.50000000 0.35184100 1.0
S S17 1 0.50000000 0.00000000 0.45719700 1.0
S S18 1 0.50000000 0.00000000 0.04280300 1.0
S S19 1 0.00000000 0.50000000 0.14815900 1.0
| [
[
2.0314946266170484,
2.0714737482809893,
-0.5784340086288758
],
[
3.6711017507919084,
3.743347781676086,
11.167238154112086
],
[
1.2210542232636963,
1.2450841540892679,
8.747279996482948
],
[
2.8419350299704,
2.8978633424727107,
5.227327106259298
],
[... | [
[
4.143734272040663,
0,
-0.5784340086491363
],
[
-0.08074501880656636,
4.142947496561979,
-0.5784340086086154
],
[
0,
0,
15.13147512
]
] | [
25,
80,
80,
80,
80,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.453903 | 0 | 0.040358 | 119 | 119 | [
"Hg",
"Mn",
"S"
] |
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