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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mvc-13158 | mvc-13158 | CaVO3 | # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38145400
_cell_length_b 5.43759400
_cell_length_c 7.68253860
_cell_angle_alpha 89.54560638
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43759400
_cell_length_b 5.38145400
_cell_length_c 7.68253860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45439362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
5.349170657454,
0.2190248359013745,
5.734017130125673
],
[
2.658443657454,
2.499686664574961,
1.9700831114332822
],
[
2.723010342546,
2.93773633637771,
5.755578771684627
],
[
0.03228334254599968,
5.218398165051296,
1.991644752992236
],
[
2.690727... | [
[
5.381454,
0,
3.29519020792936e-16
],
[
-3.3294613368634417e-16,
5.437423000952671,
0.0431232831179084
],
[
0,
0,
7.6825386
]
] | [
20,
20,
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.928686 | 0.2587 | 0.008815 | 14 | 14 | [
"Ca",
"V",
"O"
] |
mp-19333 | mp-19333 | Fe2B2O5 | # generated using pymatgen
data_Fe2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28351807
_cell_length_b 6.25844656
_cell_length_c 9.53459789
_cell_angle_alpha 105.13312379
_cell_angle_beta 91.07124357
_cell_angle_gamma 91.79937213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28351807
_cell_length_b 6.25844656
_cell_length_c 9.53459789
_cell_angle_alpha 105.13312379
_cell_angle_beta 91.07124357
_cell_angle_gamma 91.79937213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3594644132232907,
3.84176767519498,
7.491787791874198
],
[
0.6963736988175344,
2.195377747085005,
0.34757627834677624
],
[
0.6498269090472084,
4.750146761158337,
4.797388778103201
],
[
2.4060112029936165,
1.2869986611216473,
3.0419752921177734
],
[... | [
[
3.282944180927783,
0,
-0.06138746556860226
],
[
-0.22709950299859602,
6.037145422279985,
-1.6338464769853547
],
[
0,
0,
9.53459789
]
] | [
26,
26,
26,
26,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.284824 | 3.2492 | 0 | 2 | 2 | [
"B",
"Fe",
"O"
] |
mp-2097 | mp-2097 | SnO | # generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87059500
_cell_length_b 3.87059500
_cell_length_c 5.02522600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO... | # generated using pymatgen
data_SnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87059500
_cell_length_b 3.87059500
_cell_length_c 5.02522600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnO... | [
[
-1.1850279443864374e-16,
1.9352975,
1.1621086386300001
],
[
1.9352975,
0,
3.86311736137
],
[
1.9352974999999997,
1.9352975,
2.3700558887728747e-16
],
[
0,
0,
0
]
] | [
[
3.870595,
0,
2.3700558887728747e-16
],
[
-2.3700558887728747e-16,
3.870595,
2.3700558887728747e-16
],
[
0,
0,
5.025226
]
] | [
50,
50,
8,
8
] | [
1,
1,
1
] | -1.629702 | 0.6297 | 0 | 129 | 129 | [
"Sn",
"O"
] |
mp-1220747 | mp-1220747 | Nb3Fe(Se4S)2 | # generated using pymatgen
data_Nb3Fe(Se4S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50080000
_cell_length_b 9.41967600
_cell_length_c 10.11270167
_cell_angle_alpha 66.74805664
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nb3Fe(Se4S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41967600
_cell_length_b 3.50080000
_cell_length_c 10.11270167
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.25194336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
-3.821106050124158e-16,
6.2403397498520565,
3.8009901723733446
],
[
1.7503999999999997,
2.3968452577412442,
2.6916220334101686
],
[
3.5007999999999995,
3.9681205792814556,
-0.9024950267467631
],
[
1.7503999999999997,
4.714613532254838,
7.092511781316656
... | [
[
3.5008,
0,
2.143621757227527e-16
],
[
-5.299407595270411e-16,
8.654589386850256,
-3.718652778896537
],
[
0,
0,
10.11270167
]
] | [
41,
41,
41,
26,
34,
34,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.998431 | 0 | 0.017115 | 6 | 6 | [
"Fe",
"Nb",
"S",
"Se"
] |
mp-1147558 | mp-1147558 | Ba4Mg(BiO4)3 | # generated using pymatgen
data_Ba4Mg(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48073437
_cell_length_b 7.48073437
_cell_length_c 7.48073437
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba4Mg(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63800800
_cell_length_b 8.63800800
_cell_length_c 8.63800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.289678002308334,
3.0539970178821356,
-3.740367185829182
],
[
1.1084519116700301e-17,
1.9198950283337314e-17,
3.7403671849999998
],
[
-8.881784197001252e-16,
6.107994035764271,
3.7403671849999993
],
[
1.7632260007694445,
3.0539970178821356,
1.2467890613... | [
[
7.05290400307778,
0,
-2.493578124438909
],
[
-3.5264520015388907,
6.107994035764271,
-2.4935781227805465
],
[
0,
0,
7.48073437
]
] | [
56,
56,
56,
56,
12,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.316352 | 0 | 0 | 229 | 229 | [
"Ba",
"Bi",
"Mg",
"O"
] |
mp-7810 | mp-7810 | UVC2 | # generated using pymatgen
data_UVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19117700
_cell_length_b 5.56007700
_cell_length_c 10.77836700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UVC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19117700
_cell_length_b 5.56007700
_cell_length_c 10.77836700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0.79779425,
0.435337348869,
9.256052001654
],
[
2.39338275,
5.124739651131,
1.5223149983460005
],
[
0.7977942499999998,
3.2153758488689994,
6.911498498346
],
[
2.3933827500000002,
2.344701151131,
3.8668685016540003
],
[
2.3933827500000002,
0.... | [
[
3.191177,
0,
1.9540323492813267e-16
],
[
-3.4045652505314087e-16,
5.560077,
3.4045652505314087e-16
],
[
0,
0,
10.778367
]
] | [
92,
92,
92,
92,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.38563 | 0 | 0 | 62 | 62 | [
"C",
"U",
"V"
] |
mp-1206783 | mp-1206783 | Ce2InCu2 | # generated using pymatgen
data_Ce2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65542300
_cell_length_b 7.65542300
_cell_length_c 3.79890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65542300
_cell_length_b 7.65542300
_cell_length_c 3.79890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8994499999999999,
5.196952802357,
1.3692413023570003
],
[
1.8994499999999996,
2.458470197643,
6.286181697643001
],
[
1.8994499999999999,
1.3692413023569998,
2.4584701976430003
],
[
1.8994499999999994,
6.286181697643001,
5.196952802357
],
[
0,
... | [
[
3.7989,
0,
2.3261553626404403e-16
],
[
-4.687594636534514e-16,
7.655423,
4.687594636534514e-16
],
[
0,
0,
7.655423
]
] | [
58,
58,
58,
58,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.244682 | 0 | 0.020843 | 127 | 127 | [
"Ce",
"Cu",
"In"
] |
mp-1219179 | mp-1219179 | Sm3TmS4 | # generated using pymatgen
data_Sm3TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97928600
_cell_length_b 5.62996900
_cell_length_c 7.92495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3TmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97928600
_cell_length_b 5.62996900
_cell_length_c 7.92495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9896429999999998,
2.8149845,
2.0228439980000004
],
[
0,
0,
3.962476
],
[
1.9896429999999998,
2.8149845,
5.902108002
],
[
0,
0,
0
],
[
-1.7236808787872064e-16,
2.8149845,
3.962476
],
[
1.989643,
0,
6.047903343944
],
[... | [
[
3.979286,
0,
2.4366099313959375e-16
],
[
-3.4473617575744127e-16,
5.629969,
3.4473617575744127e-16
],
[
0,
0,
7.924952
]
] | [
62,
62,
62,
69,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.240845 | 0 | 0.011459 | 47 | 47 | [
"S",
"Sm",
"Tm"
] |
mp-862950 | mp-862950 | PmPd2Pb | # generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95264802
_cell_length_b 4.95264802
_cell_length_c 4.95264802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00410200
_cell_length_b 7.00410200
_cell_length_c 7.00410200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.289119001322701,
3.032865131151354,
7.42897203
],
[
1.4297063337742335,
1.010955043717117,
2.47632401
],
[
2.859412667548468,
2.0219100874342364,
4.952648020000001
]
] | [
[
4.2891190013227005,
0,
2.4763240099999995
],
[
1.4297063337742346,
4.043820174868472,
2.4763240099999995
],
[
0,
0,
4.95264802
]
] | [
61,
46,
46,
82
] | [
1,
1,
1
] | -0.65879 | 0 | 0 | 225 | 225 | [
"Pb",
"Pd",
"Pm"
] |
mp-1223779 | mp-1223779 | HoAl7Fe5 | # generated using pymatgen
data_HoAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60136971
_cell_length_b 6.60136971
_cell_length_c 6.60136971
_cell_angle_alpha 135.34506700
_cell_angle_beta 98.45811727
_cell_angle_gamma 98.13818866
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01571600
_cell_length_b 8.62187200
_cell_length_c 8.64975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3378006852513136,
6.078762098256854,
7.510366590964721
],
[
3.8529275450669256,
2.077635469829574,
3.8211440564088033
],
[
3.1106267695709287,
4.037893371600718,
5.6285918820723495
],
[
5.418719616265773,
2.1428214826806684,
6.60991856489517
],
[
... | [
[
4.639676278006116,
0,
1.9054687215092538
],
[
2.3273280601727464,
6.106418065676302,
0.9344969532428316
],
[
0,
0,
6.601369710000001
]
] | [
67,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.397991 | 0 | 0.012498 | 44 | 44 | [
"Al",
"Fe",
"Ho"
] |
mp-755258 | mp-755258 | TmVO3 | # generated using pymatgen
data_TmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26282900
_cell_length_b 5.68801200
_cell_length_c 7.62239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26282900
_cell_length_b 5.68801200
_cell_length_c 7.62239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.11715057353999968,
5.285715975276,
1.9055997500000001
],
[
2.51426392646,
2.441709975276,
1.9055997500000001
],
[
2.7485650735399996,
3.2463020247239998,
5.71679925
],
[
5.14567842646,
0.40229602472399995,
5.71679925
],
[
-1.7414514223279335e-1... | [
[
5.262829,
0,
3.222553344654933e-16
],
[
-3.482902844655867e-16,
5.688012,
3.482902844655867e-16
],
[
0,
0,
7.622399
]
] | [
69,
69,
69,
69,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.321355 | 1.5818 | 0 | 62 | 62 | [
"O",
"Tm",
"V"
] |
mp-1039090 | mp-1039090 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25348195
_cell_length_b 3.25348195
_cell_length_c 17.03375400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25348195
_cell_length_b 3.25348195
_cell_length_c 17.03375400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6267410022928814,
0.939199334565527,
1.3904483052659977
],
[
4.717159254102594e-16,
1.878398669131054,
4.271111612975999
],
[
1.6267410022928814,
0.939199334565527,
12.762642387023998
],
[
4.717159254102594e-16,
1.878398669131054,
15.643305694734
],
... | [
[
3.253482004585762,
0,
9.216364424889179e-16
],
[
-1.6267410022928808,
2.8175980036965806,
1.9921831280755943e-16
],
[
0,
0,
17.033754
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.057426 | 0 | 0.069963 | 164 | 164 | [
"Ce",
"Mg"
] |
mp-1241 | mp-1241 | BaAg2 | # generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93300332
_cell_length_b 4.93300332
_cell_length_c 4.39321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93300332
_cell_length_b 4.93300332
_cell_length_c 4.39321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.196605,
0,
1.3450326411205358e-16
],
[
4.393210000000001,
2.8480710550156663,
-4.50853509261995e-7
],
[
5.452017846776417e-16,
1.4240355275078331,
2.4665014345732454
]
] | [
[
4.39321,
0,
2.6900652822410715e-16
],
[
1.6356053540329248e-15,
4.272106582523499,
-2.4665023362802634
],
[
0,
0,
4.93300332
]
] | [
56,
47,
47
] | [
1,
1,
1
] | -0.295115 | 0 | 0 | 191 | 191 | [
"Ag",
"Ba"
] |
mp-1223224 | mp-1223224 | La(SiPt)2 | # generated using pymatgen
data_La(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89326560
_cell_length_b 5.89326560
_cell_length_c 5.89326560
_cell_angle_alpha 136.73885963
_cell_angle_beta 136.73885963
_cell_angle_gamma 62.84009159
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34475800
_cell_length_b 4.34475800
_cell_length_c 10.05825400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5333794691811128,
2.991415227483638,
1.3450655734844192
],
[
2.8703264126789665,
0.9971384091612127,
1.345065573791041
],
[
2.1694166142152778,
2.542180442834692,
-0.4224745985857871
],
[
1.2342892676448027,
1.4463731938101587,... | [
[
4.0387998844278945,
0,
-1.6015672260556477
],
[
-0.6350940025678141,
3.988553636644851,
-1.6015672266688912
],
[
0,
0,
5.893265599999999
]
] | [
57,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.030392 | 0 | 0.06435 | 139 | 139 | [
"La",
"Pt",
"Si"
] |
mp-23033 | mp-23033 | Sr2NCl | # generated using pymatgen
data_Sr2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45801990
_cell_length_b 7.45801990
_cell_length_c 7.45801981
_cell_angle_alpha 30.42954187
_cell_angle_beta 30.42954187
_cell_angle_gamma 30.42953435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91453446
_cell_length_b 3.91453446
_cell_length_c 21.32200271
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.255601892732844,
2.5782024860735784,
6.72678947445239
],
[
1.2706873071825449,
0.7698298048026182,
2.7858752284012525
],
[
2.7631445999576942,
1.674016145438098,
4.756332351426821
],
[
0,
0,
0
]
] | [
[
3.7773260710360934,
0,
1.0273224464268205
],
[
1.7489631288792953,
3.348032290876197,
1.0273224464268205
],
[
0,
0,
7.45801981
]
] | [
38,
38,
7,
17
] | [
1,
1,
1
] | -1.66508 | 1.9839 | 0 | 166 | 166 | [
"Sr",
"N",
"Cl"
] |
mp-1188251 | mp-1188251 | Y(Co2B)6 | # generated using pymatgen
data_Y(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96016533
_cell_length_b 5.96016533
_cell_length_c 5.96016513
_cell_angle_alpha 103.98890033
_cell_angle_beta 103.98890033
_cell_angle_gamma 103.98890276
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39263784
_cell_length_b 9.39263784
_cell_length_c 7.41937977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-0.8338825400207573,
4.755853663816977,
1.5393084373754577
],
[
4.095792923964664,
2.7408195647385694,
-1.1812546309095509
],
[
2.6475845241453952,
0.7257854656601619,
4.259871505660466
],
[
-0.15612965190512929,
2.74081956473856... | [
[
5.783402171222553,
0,
-1.4407741276245423
],
[
-1.8437388991630186,
5.481639129477139,
-1.4407741276245423
],
[
0,
0,
5.96016513
]
] | [
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.348184 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Y"
] |
mvc-15707 | mvc-15707 | MgSbF6 | # generated using pymatgen
data_MgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64949284
_cell_length_b 5.64949284
_cell_length_c 5.64949358
_cell_angle_alpha 58.09076474
_cell_angle_beta 58.09076474
_cell_angle_gamma 58.09075616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48568255
_cell_length_b 5.48568255
_cell_length_c 14.03470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2270699694233773,
2.2499624956634823,
5.488058731976909
],
[
0,
0,
0
],
[
5.111009404276044,
2.953885762056759,
5.416612227132055
],
[
2.5942526226987126,
3.7742670872255792,
4.336591295045464
],
[
2.889944393120091,
3.3708398119031333,
... | [
[
4.7957782031642155,
0,
2.663311941976909
],
[
1.658361735682539,
4.499924991326965,
2.663311941976909
],
[
0,
0,
5.64949358
]
] | [
12,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.019202 | 0 | 0.079538 | 148 | 148 | [
"F",
"Mg",
"Sb"
] |
mp-979289 | mp-979289 | TaW3 | # generated using pymatgen
data_TaW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54750270
_cell_length_b 4.54750270
_cell_length_c 4.54750270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_TaW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43113999
_cell_length_b 6.43113999
_cell_length_c 6.43113999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
0,
0,
0
],
[
3.9382528619783246,
2.784765304732201,
6.821254049999999
],
[
1.3127509539927749,
0.9282551015774008,
2.2737513500000004
],
[
2.6255019079855493,
1.8565102031548002,
4.547502699999999
]
] | [
[
3.9382528619783246,
0,
2.2737513500000004
],
[
1.3127509539927746,
3.7130204063096013,
2.27375135
],
[
0,
0,
4.547502699999999
]
] | [
73,
74,
74,
74
] | [
1,
1,
1
] | -0.090237 | 0 | 0 | 225 | 225 | [
"Ta",
"W"
] |
mp-983234 | mp-983234 | Sm2Ge5Ir3 | # generated using pymatgen
data_Sm2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44349008
_cell_length_b 8.44349008
_cell_length_c 8.44349008
_cell_angle_alpha 137.69284965
_cell_angle_beta 104.92793105
_cell_angle_gamma 90.16323823
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Ge5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09398800
_cell_length_b 10.28856600
_cell_length_c 11.92387600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.040939690516812,
4.62890597006801,
3.8593626807422017
],
[
3.0679304605635322,
3.160730809187492,
8.958334521197648
],
[
7.013692701685107,
6.70654231255748,
7.204543082732903
],
[
1.095177449395237,
1.083094466698023,
5.6131541192069445
],
[
2... | [
[
5.683353803910515,
0,
2.1991314845163967
],
[
2.425516347169829,
7.7896367792555035,
2.175075637291786
],
[
0,
0,
8.443490080131665
]
] | [
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62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.746553 | 0 | 0 | 72 | 72 | [
"Ge",
"Ir",
"Sm"
] |
mp-22236 | mp-22236 | In3Co | # generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89937200
_cell_length_b 6.89937200
_cell_length_c 7.14483300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89937200
_cell_length_b 6.89937200
_cell_length_c 7.14483300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
-2.1123234589817181e-16,
3.449686,
2.1123234589817181e-16
],
[
-2.1123234589817181e-16,
3.449686,
3.5724165
],
[
3.449686,
0,
3.5724165
],
[
3.449686,
0,
2.1123234589817181e-16
],
[
1.063669281868,
1.063669281868,
1.828255592205
],
[
... | [
[
6.899372,
0,
4.2246469179634362e-16
],
[
-4.2246469179634362e-16,
6.899372,
4.2246469179634362e-16
],
[
0,
0,
7.144833
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.01319 | 0 | 0 | 136 | 136 | [
"Co",
"In"
] |
mp-542817 | mp-542817 | UPt | # generated using pymatgen
data_UPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66920900
_cell_length_b 5.77324100
_cell_length_c 5.81619554
_cell_angle_alpha 78.41548160
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | # generated using pymatgen
data_UPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77324100
_cell_length_b 10.66920900
_cell_length_c 5.81619554
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.58451840
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.911807679991722,
5.177139385621792,
10.637670818196002
],
[
0.6934643202049715,
0.520577611124744,
5.3030663181960005
],
[
1.8430101197072153,
1.976042324792656,
10.500059360514001
],
[
2.7622618804894774,
3.7216746719538785,
5.165454860514
],
[
... | [
[
5.773241,
0,
3.5350905556781323e-16
],
[
-1.1679689998033067,
5.697716996746535,
3.5613926256380557e-16
],
[
0,
0,
10.669209
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.520523 | 0 | 0.023531 | 4 | 4 | [
"Pt",
"U"
] |
mp-1216007 | mp-1216007 | YZr2Ni15 | # generated using pymatgen
data_YZr2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77708032
_cell_length_b 4.77708032
_cell_length_c 11.69867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000437
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YZr2Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77708032
_cell_length_b 4.77708032
_cell_length_c 11.69867700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0.00181329493500019
],
[
6.373760776774514e-16,
2.758048669417821,
7.780684784607001
],
[
2.3885400022308856,
1.3790243347089104,
3.9122598636630026
],
[
-1.2492069633162624e-17,
1.401673430382169,
2.4721644236399998
],
[
2.388540002230885,... | [
[
4.77708000446177,
0,
1.3532366291227272e-15
],
[
-2.3885400022308843,
4.137073004126731,
2.925118061578906e-16
],
[
0,
0,
11.698677
]
] | [
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40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.279815 | 0 | 0.040075 | 156 | 156 | [
"Ni",
"Y",
"Zr"
] |
mp-23058 | mp-23058 | NdClO | # generated using pymatgen
data_NdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07297400
_cell_length_b 4.07297400
_cell_length_c 6.84349000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07297400
_cell_length_b 4.07297400
_cell_length_c 6.84349000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.246988643027598e-16,
2.036487,
5.6620367298900005
],
[
2.036487,
0,
1.18145327011
],
[
2.036487,
0,
4.296692039990001
],
[
-1.246988643027598e-16,
2.036487,
2.54679796001
],
[
0,
0,
0
],
[
2.036487,
2.036487,
2.49397728... | [
[
4.072974,
0,
2.493977286055196e-16
],
[
-2.493977286055196e-16,
4.072974,
2.493977286055196e-16
],
[
0,
0,
6.84349
]
] | [
60,
60,
17,
17,
8,
8
] | [
1,
1,
1
] | -3.471202 | 4.7693 | 0 | 129 | 129 | [
"Nd",
"Cl",
"O"
] |
mp-582293 | mp-582293 | TbInNi | # generated using pymatgen
data_TbInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49071123
_cell_length_b 7.49071123
_cell_length_c 3.78416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49071123
_cell_length_b 7.49071123
_cell_length_c 3.78416300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8920815,
3.715514547011978e-16,
4.41246337572134
],
[
1.892081500000001,
2.665841022542634,
1.5391236126120682
],
[
1.8920815000000015,
3.8213056369437024,
-2.2062321387145634
],
[
6.337898844723253e-16,
1.6554225203010213,
-0.9557587679275656
],
[... | [
[
3.784163,
0,
2.3171315527009226e-16
],
[
2.4836486645857907e-15,
6.487146659486336,
-3.7453563803811565
],
[
0,
0,
7.4907112300000005
]
] | [
65,
65,
65,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.497096 | 0 | 0 | 189 | 189 | [
"In",
"Ni",
"Tb"
] |
mp-1211294 | mp-1211294 | La3NbSb5 | # generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000492
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3NbSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57406071
_cell_length_b 9.57406071
_cell_length_c 6.32487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5812185000000005,
3.1589409218117956,
1.8238157532406978
],
[
4.743655500000002,
5.1324384593594,
2.9632153137417174
],
[
1.5812185000000025,
8.291379381171195,
1.1394001030188055
],
[
4.743655500000004,
8.291379381171195,
-1.1393986790539745
],
[
... | [
[
6.324874,
0,
3.8728683495551584e-16
],
[
3.1744115569680336e-15,
8.291379381171195,
-4.7870296430175845
],
[
0,
0,
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]
] | [
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41,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.024994 | 0 | 0.016649 | 193 | 193 | [
"La",
"Nb",
"Sb"
] |
mp-1217253 | mp-1217253 | Ti10CrSb5 | # generated using pymatgen
data_Ti10CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88863008
_cell_length_b 7.88863008
_cell_length_c 7.88863008
_cell_angle_alpha 96.36769033
_cell_angle_beta 96.36769033
_cell_angle_gamma 141.09450893
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti10CrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51937200
_cell_length_b 10.51937200
_cell_length_c 5.25429000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7157674596227728,
3.7191596387739136,
5.256689454240235
],
[
6.192945766588762,
3.7191596387739136,
6.131605730594932
],
[
0.960644792604269,
2.1630781225494635,
1.4539305463818408
],
[
4.137863779714253,
5.275241154998364,
8.235445213697567
],
[
... | [
[
4.954356613931978,
0,
1.7498325527093925
],
[
2.477178305313568,
7.438319277547828,
0.874916275771078
],
[
0,
0,
7.88863008
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
24,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.501963 | 0 | 0 | 97 | 97 | [
"Cr",
"Sb",
"Ti"
] |
mp-1567 | mp-1567 | ThNi5 | # generated using pymatgen
data_ThNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92299188
_cell_length_b 4.92299188
_cell_length_c 4.00071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92299188
_cell_length_b 4.92299188
_cell_length_c 4.00071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.440952665088716e-16,
1.4211453660512026,
2.4614959010582456
],
[
4.000714000000001,
2.8422907321024056,
-7.788350906651184e-8
],
[
2.000357000000001,
2.131718049076804,
-1.2307480284126318
],
[
2.000357000000001,
2.131718049076... | [
[
4.000714,
0,
2.449730797202002e-16
],
[
1.632285799526615e-15,
4.263436098153608,
-2.461496056825264
],
[
0,
0,
4.92299188
]
] | [
90,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.408373 | 0 | 0 | 191 | 191 | [
"Th",
"Ni"
] |
mp-1078142 | mp-1078142 | DyIn5Co | # generated using pymatgen
data_DyIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56709000
_cell_length_b 4.56709000
_cell_length_c 7.47355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56709000
_cell_length_b 4.56709000
_cell_length_c 7.47355700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.283545,
2.283545,
2.796536074958943e-16
],
[
2.283545,
0,
5.191065430187
],
[
-1.3982680374794714e-16,
2.283545,
5.191065430187
],
[
2.283545,
0,
2.2824915698129997
],
[
-1.3982680374794714e-16,
2.283545,
2.... | [
[
4.56709,
0,
2.796536074958943e-16
],
[
-2.796536074958943e-16,
4.56709,
2.796536074958943e-16
],
[
0,
0,
7.473557
]
] | [
66,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.231043 | 0 | 0.006152 | 123 | 123 | [
"Co",
"Dy",
"In"
] |
mp-863711 | mp-863711 | ErGaRh2 | # generated using pymatgen
data_ErGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54912905
_cell_length_b 4.54912905
_cell_length_c 4.54912905
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43344000
_cell_length_b 6.43344000
_cell_length_c 6.43344000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.626440881595847,
1.857174157761996,
4.549129050000001
],
[
0,
0,
0
],
[
3.9396613223937704,
2.7857612366429954,
6.823693575000001
],
[
1.3132204407979249,
0.9285870788809979,
2.2745645250000015
]
] | [
[
3.93966132239377,
0,
2.2745645250000006
],
[
1.3132204407979235,
3.7143483155239947,
2.2745645250000006
],
[
0,
0,
4.54912905
]
] | [
68,
31,
45,
45
] | [
1,
1,
1
] | -0.860268 | 0 | 0 | 225 | 225 | [
"Er",
"Ga",
"Rh"
] |
mp-760408 | mp-760408 | LiZnO2 | # generated using pymatgen
data_LiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21076640
_cell_length_b 5.21076640
_cell_length_c 5.21076640
_cell_angle_alpha 132.57365144
_cell_angle_beta 132.57365144
_cell_angle_gamma 69.32450188
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19110600
_cell_length_b 4.19110600
_cell_length_c 8.57190801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.692853699285627,
0.9412888880138982,
0.9198950991497715
],
[
1.5484558575032494,
1.8825777760277964,
3.52527829913487
],
[
0.40405801572087163,
2.823866664041695,
0.9198950991199685
],
[
1.124189090634763,
3.6993858148722865,
... | [
[
3.837251541068005,
0,
-1.6854881008353264
],
[
-0.7403398260615061,
3.7651555520555937,
-1.6854881008949327
],
[
0,
0,
5.2107664
]
] | [
3,
3,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.640748 | 0 | 0.079786 | 141 | 141 | [
"Li",
"Zn",
"O"
] |
mp-8881 | mp-8881 | AlAs | # generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04552935
_cell_length_b 4.04552935
_cell_length_c 6.64924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998935
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04552935
_cell_length_b 4.04552935
_cell_length_c 6.64924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.0227650006139153,
1.1678436669540821,
6.644187576840001
],
[
1.629169577044802e-15,
2.3356873339081643,
3.3195670768400007
],
[
2.0227650006139153,
1.1678436669540821,
4.154179807160001
],
[
1.629169577044802e-15,
2.3356873339081643,
0.8295593071600004... | [
[
4.045530001227829,
0,
1.146005379177907e-15
],
[
-2.022765000613913,
3.503531000862247,
2.4771722846670863e-16
],
[
0,
0,
6.649241
]
] | [
13,
13,
33,
33
] | [
1,
1,
1
] | -0.47822 | 1.6862 | 0.006922 | 186 | 186 | [
"Al",
"As"
] |
mp-1019319 | mp-1019319 | TcN | # generated using pymatgen
data_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05443600
_cell_length_b 4.05443600
_cell_length_c 4.05443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN... | # generated using pymatgen
data_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05443600
_cell_length_b 4.05443600
_cell_length_c 4.05443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN... | [
[
2.027218,
2.027218,
2.482626034873899e-16
],
[
2.027218,
0,
2.027218
],
[
-1.2413130174369496e-16,
2.027218,
2.027218
],
[
0,
0,
2.027218
],
[
-1.2413130174369496e-16,
2.027218,
1.2413130174369496e-16
],
[
2.027218,
0,
1.2... | [
[
4.054436,
0,
2.482626034873899e-16
],
[
-2.482626034873899e-16,
4.054436,
2.482626034873899e-16
],
[
0,
0,
4.054436
]
] | [
43,
43,
43,
7,
7,
7
] | [
1,
1,
1
] | -0.172805 | 0 | 0 | 221 | 221 | [
"Tc",
"N"
] |
mp-867920 | mp-867920 | K2Rh2O5 | # generated using pymatgen
data_K2Rh2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89093500
_cell_length_b 3.89093500
_cell_length_c 8.72043000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Rh2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89093500
_cell_length_b 3.89093500
_cell_length_c 8.72043000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.360215
],
[
1.9454674999999997,
1.9454675,
2.35807403544
],
[
1.9454674999999997,
1.9454675,
6.362355964560001
],
[
1.9454675,
0,
1.9921735130700002
],
[
1.9454675,
0,
6.72825648693
],
[
1.9454... | [
[
3.890935,
0,
2.382510546720203e-16
],
[
-2.382510546720203e-16,
3.890935,
2.382510546720203e-16
],
[
0,
0,
8.72043
]
] | [
19,
19,
45,
45,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.234062 | 0 | 0 | 123 | 123 | [
"K",
"Rh",
"O"
] |
mp-568509 | mp-568509 | Er(CoB)2 | # generated using pymatgen
data_Er(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24589352
_cell_length_b 5.24589352
_cell_length_c 5.24589352
_cell_angle_alpha 140.57312698
_cell_angle_beta 140.57312698
_cell_angle_gamma 56.98411231
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53904800
_cell_length_b 3.53904800
_cell_length_c 9.22105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.391784653025828,
0.8260139796652286,
1.4291691222687257
],
[
0.512094785084306,
2.478041938995686,
1.4291691219670681
],
[
1.0258941434133004,
1.1672700911682024,
2.8630954145962777
],
[
1.8779852946968332,
2.136785827492712,
... | [
[
3.3316295869965886,
0,
-1.1937776375804452
],
[
-0.4277501488864549,
3.3040559186609144,
-1.1937776381837617
],
[
0,
0,
5.24589352
]
] | [
68,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.579764 | 0 | 0 | 139 | 139 | [
"Er",
"Co",
"B"
] |
mp-639910 | mp-639910 | Y(Sn3Ru2)2 | # generated using pymatgen
data_Y(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95908302
_cell_length_b 6.95908302
_cell_length_c 6.95908302
_cell_angle_alpha 120.41745793
_cell_angle_beta 120.41745793
_cell_angle_gamma 89.27844978
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Y(Sn3Ru2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91512600
_cell_length_b 6.91512600
_cell_length_c 9.90340400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.562243125263202,
5.006348453511373,
-3.189092685192043
],
[
2.1406515549309226,
3.0084548484442104,
-0.7677391924250508
],
[
-0.2210906142900731,
2.661274633355676,
2.0660523268073754
],
[
5.017749823288236,
2.8348647408999432,... | [
[
6.001230946306932,
0,
-3.4357233162757668
],
[
-1.9669622460373923,
5.6697294817998865,
-3.4357233158078477
],
[
0,
0,
6.9590830200000005
]
] | [
39,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.324054 | 0 | 0 | 121 | 121 | [
"Y",
"Sn",
"Ru"
] |
mp-1226683 | mp-1226683 | CeAlNi4 | # generated using pymatgen
data_CeAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461790
_cell_length_b 5.11461790
_cell_length_c 3.89971200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461790
_cell_length_b 5.11461790
_cell_length_c 3.89971200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8997120000000005,
1.4764630304710398,
2.5573089157270434
],
[
0,
0,
0
],
[
1.1305480287168503e-15,
2.95292606094208,
-6.85459134844231e-8
],
[
1.9498560000000007,
1.4954016217628923,
0.0000025225963746349486
],
[
1.9498560000000014,
3.68169... | [
[
3.899712,
0,
2.3878849091982617e-16
],
[
1.6958220430752753e-15,
4.42938909141312,
-2.55730905281887
],
[
0,
0,
5.1146179
]
] | [
58,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.43234 | 0 | 0.06798 | 187 | 187 | [
"Al",
"Ce",
"Ni"
] |
mp-1179962 | mp-1179962 | Pu | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89740059
_cell_length_b 3.60405098
_cell_length_c 6.35451750
_cell_angle_alpha 90.22115719
_cell_angle_beta 106.22914109
_cell_angle_gamma 89.97212112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
... | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35451750
_cell_length_b 3.60405098
_cell_length_c 6.89740059
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22914109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
... | [
[
2.2237818526234534,
0.4506203657322377,
2.396650888194406
],
[
3.1568599134193236,
2.6984934191462258,
6.718140172538955
],
[
1.3548815809137467,
3.4019497781620243,
5.408996998046418
],
[
0.4448495045545015,
5.648303619164632,
2.8288704484811658
],
... | [
[
3.6040505533553526,
0,
0.0017536527415168521
],
[
0.023663736123193956,
6.101254664178586,
1.7759572653186222
],
[
0,
0,
6.897400589999999
]
] | [
94,
94,
94,
94,
94,
94,
94,
94
] | [
1,
1,
1
] | 0.000139 | 0 | 0.000139 | 14 | 14 | [
"Pu"
] |
mp-1111570 | mp-1111570 | K2TlRuF6 | # generated using pymatgen
data_K2TlRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54007163
_cell_length_b 6.54007163
_cell_length_c 6.54007163
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2TlRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24905800
_cell_length_b 9.24905800
_cell_length_c 9.24905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.663868174149902,
4.004959593688066,
9.810107445
],
[
1.8879560580499672,
1.3349865312293547,
3.2700358149999977
],
[
3.775912116099935,
2.669973062458711,
6.540071629999998
],
[
0,
0,
0
],
[
1.6539476805667894,
1.1695176206565394,
6.540... | [
[
5.663868174149903,
0,
3.2700358149999995
],
[
1.8879560580499664,
5.339946124917422,
3.270035814999999
],
[
0,
0,
6.54007163
]
] | [
19,
19,
81,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.354858 | 0 | 0.039426 | 225 | 225 | [
"F",
"K",
"Ru",
"Tl"
] |
mp-9295 | mp-9295 | TaCu3Te4 | # generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98764500
_cell_length_b 5.98764500
_cell_length_c 5.98764500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98764500
_cell_length_b 5.98764500
_cell_length_c 5.98764500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.8331875709201634e-16,
2.9938225,
1.8331875709201634e-16
],
[
2.9938225,
0,
1.8331875709201634e-16
],
[
0,
0,
2.9938225
],
[
1.5402558121549996,
4.447389187844999,
4.447389187845
],
[
1.5402558121549998,
1.54025... | [
[
5.987645,
0,
3.666375141840327e-16
],
[
-3.666375141840327e-16,
5.987645,
3.666375141840327e-16
],
[
0,
0,
5.987645
]
] | [
73,
29,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.475657 | 1.58 | 0 | 215 | 215 | [
"Ta",
"Cu",
"Te"
] |
mp-510321 | mp-510321 | Zr5AlSn3 | # generated using pymatgen
data_Zr5AlSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74469027
_cell_length_b 8.74469027
_cell_length_c 5.91735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000204
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5AlSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74469027
_cell_length_b 8.74469027
_cell_length_c 5.91735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9329483070017202e-15,
5.048749177580323,
1.7975928748284242e-7
],
[
2.958679000000001,
2.524374588790162,
4.372345224879646
],
[
9.664741535008603e-16,
2.524374588790162,
4.372345224879646
],
[
2.958679000000002,
5.048749177580323,
1.7975928792693163e-... | [
[
5.917358,
0,
3.623336767054492e-16
],
[
2.8994224605025806e-15,
7.573123766370485,
-4.372344865361069
],
[
0,
0,
8.74469027
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.601246 | 0 | 0 | 193 | 193 | [
"Al",
"Sn",
"Zr"
] |
mp-1207033 | mp-1207033 | Yb2NiGe6 | # generated using pymatgen
data_Yb2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91841700
_cell_length_b 4.12521900
_cell_length_c 11.20856576
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.06676363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb2NiGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91841700
_cell_length_b 22.07201399
_cell_length_c 4.12521900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0050755426208946,
2.0626095,
5.7186844455236265
],
[
0.42789712101976973,
2.0626095,
2.410297619180898
],
[
2.146453319175811,
0,
0.8821707061922087
],
[
1.9298175976168648,
2.0626095,
-0.33811458728827143
],
[
1.496283804245799,
2.0626095,... | [
[
3.85809195845035,
0,
-0.6849220583611987
],
[
-2.525968122065923e-16,
4.125219,
2.525968122065923e-16
],
[
0,
0,
11.20856576
]
] | [
70,
70,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.404702 | 0 | 0.044791 | 38 | 38 | [
"Ge",
"Ni",
"Yb"
] |
mp-754812 | mp-754812 | Al2O3 | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37529722
_cell_length_b 5.37529722
_cell_length_c 7.26821141
_cell_angle_alpha 73.77835716
_cell_angle_beta 73.77835716
_cell_angle_gamma 34.62995831
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26340999
_cell_length_b 3.19964000
_cell_length_c 7.26821141
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.01453045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.725368755865224e-16,
0.916389847981431,
6.307796719583412
],
[
1.5998199988266075,
2.4543513822144476,
4.021721590293615
],
[
1.5998199988266073,
3.990703389865452,
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],
[
-5.22886924244991e-16,
2.4527418556324343,
1.74487997365064
... | [
[
3.1996399976532164,
0,
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],
[
-1.5998199988266093,
4.907093237846881,
-1.5016098460557465
],
[
0,
0,
7.26821141
]
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.373716 | 4.3996 | 0.052835 | 12 | 12 | [
"Al",
"O"
] |
mp-27420 | mp-27420 | NaBiF6 | # generated using pymatgen
data_NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10212224
_cell_length_b 6.10212224
_cell_length_c 6.10212232
_cell_angle_alpha 53.63630056
_cell_angle_beta 53.63630056
_cell_angle_gamma 53.63629770
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50607016
_cell_length_b 5.50607016
_cell_length_c 15.62602438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3714385088146974,
2.2803853875799964,
5.535181410227786
],
[
0,
0,
0
],
[
4.445437871071672,
1.6909148864321175,
7.529214111905828
],
[
1.853071480503699,
3.4966243732750124,
6.836119720889774
],
[
4.753257711199278,
4.142356542705265,
... | [
[
4.913853564670663,
0,
2.484120250227785
],
[
1.8290234529587324,
4.560770775159994,
2.484120250227785
],
[
0,
0,
6.10212232
]
] | [
11,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.483815 | 2.7358 | 0 | 148 | 148 | [
"Bi",
"F",
"Na"
] |
mp-1206595 | mp-1206595 | LiTiSe2 | # generated using pymatgen
data_LiTiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66105197
_cell_length_b 3.66105197
_cell_length_c 6.49781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999943
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66105197
_cell_length_b 3.66105197
_cell_length_c 6.49781300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.2489065
],
[
0,
0,
0
],
[
1.8305260007709827,
1.0568546671632277,
4.958513589365001
],
[
3.6380254367440676e-16,
2.1137093343264555,
1.5392994106350002
]
] | [
[
3.6610520015419645,
0,
1.0370916260523996e-15
],
[
-1.830526000770982,
3.1705640014896836,
2.241747788286306e-16
],
[
0,
0,
6.497813
]
] | [
3,
22,
34,
34
] | [
1,
1,
1
] | -1.460511 | 0 | 0 | 164 | 164 | [
"Li",
"Se",
"Ti"
] |
mp-1228975 | mp-1228975 | Al2Cr3CuS8 | # generated using pymatgen
data_Al2Cr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05026809
_cell_length_b 7.05026809
_cell_length_c 7.05026754
_cell_angle_alpha 60.04553974
_cell_angle_beta 60.04553974
_cell_angle_gamma 60.04553538
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Al2Cr3CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05512009
_cell_length_b 7.05512009
_cell_length_c 17.26361312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
8.102464440848458,
5.731280291040608,
14.021007490235924
],
[
3.0523656774415313,
2.15909164130038,
5.282003066941592
],
[
7.126882428547286,
2.9454222950224365,
12.332800080674275
],
[
8.113595664954545,
5.739153965254189,
10.62062198441754
],
[
... | [
[
6.1085111819499645,
0,
3.5202800003500463
],
[
2.0343008927285267,
5.759820200132264,
3.5202800003500463
],
[
0,
0,
7.05026754
]
] | [
13,
13,
24,
24,
24,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.109613 | 0.1889 | 0 | 160 | 160 | [
"Al",
"Cr",
"Cu",
"S"
] |
mp-567402 | mp-567402 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33201608
_cell_length_b 4.33201608
_cell_length_c 44.45656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33201608
_cell_length_b 4.33201608
_cell_length_c 44.45656600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1660079990760006,
1.250545332836721,
33.341891021208
],
[
0,
0,
25.934715820552
],
[
0,
0,
40.752622747144
],
[
0,
0,
18.521850179448002
],
[
0,
0,
3.7039432528559977
],
[
5.058170179686646e-16,
2.501090665673442,
11.114... | [
[
4.332015998152,
0,
1.2271602571381747e-15
],
[
-2.166007999076,
3.751635998510163,
2.652594813113432e-16
],
[
0,
0,
44.456566
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837912 | 2.4173 | 0.001196 | 164 | 164 | [
"Cd",
"I"
] |
mp-1219491 | mp-1219491 | ReW3 | # generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74485075
_cell_length_b 2.74485075
_cell_length_c 8.97968300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.77619908
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15754000
_cell_length_b 4.49074200
_cell_length_c 8.97968300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
0,
0,
0
],
[
0.9080693048844917,
1.2914816491498327,
2.2384553782399994
],
[
0,
0,
4.4898415
],
[
0.9080693048844917,
1.2914816491498327,
6.741227621759999
]
] | [
[
2.74485075,
0,
1.6807363425623558e-16
],
[
-0.9287121402310164,
2.5829632982996653,
1.6807363425623558e-16
],
[
0,
0,
8.979683
]
] | [
75,
74,
74,
74
] | [
1,
1,
1
] | 0.070333 | 0 | 0.070333 | 65 | 65 | [
"Re",
"W"
] |
mp-862829 | mp-862829 | PaTe2Au | # generated using pymatgen
data_PaTe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25009390
_cell_length_b 5.25009390
_cell_length_c 5.25009390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaTe2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42475400
_cell_length_b 7.42475400
_cell_length_c 7.42475400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.546714689653719,
3.215012789174634,
7.875140850000002
],
[
1.5155715632179065,
1.0716709297248783,
2.62504695
],
[
3.0311431264358126,
2.1433418594497557,
5.250093900000001
]
] | [
[
4.546714689653719,
0,
2.625046950000001
],
[
1.5155715632179063,
4.2866837188995115,
2.6250469500000007
],
[
0,
0,
5.2500939
]
] | [
91,
52,
52,
79
] | [
1,
1,
1
] | -0.624707 | 0 | 0 | 225 | 225 | [
"Au",
"Pa",
"Te"
] |
mp-571471 | mp-571471 | NbCoTe2 | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37169300
_cell_length_b 7.81152300
_cell_length_c 8.42834549
_cell_angle_alpha 63.81217361
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81152300
_cell_length_b 6.37169300
_cell_length_c 8.42834549
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.18782639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.271979045973999,
5.628624452348131,
1.5401760890693041
],
[
3.0997139540259995,
1.3810625532088472,
3.440825544618324
],
[
0.08613254597399989,
4.885906055987337,
1.7171536164621366
],
[
6.285560454025999,
2.123780949569642,
3.2638480172254907
],
[... | [
[
6.371693,
0,
3.901536718799798e-16
],
[
-4.2921953771900745e-16,
7.009687005556978,
-3.4473438563123726
],
[
0,
0,
8.42834549
]
] | [
41,
41,
41,
41,
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.589013 | 0 | 0 | 14 | 14 | [
"Co",
"Nb",
"Te"
] |
mp-862667 | mp-862667 | LiAc2Ge | # generated using pymatgen
data_LiAc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53053811
_cell_length_b 5.53053811
_cell_length_c 5.53053811
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAc2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82136200
_cell_length_b 7.82136200
_cell_length_c 7.82136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.596528833285992,
1.1289163643763722,
2.7652690549999988
],
[
4.789586499857976,
3.3867490931291173,
8.295807165
],
[
3.1930576665719843,
2.2578327287527453,
5.53053811
]
] | [
[
4.789586499857976,
0,
2.7652690549999996
],
[
1.5965288332859913,
4.515665457505489,
2.7652690549999996
],
[
0,
0,
5.53053811
]
] | [
3,
89,
89,
32
] | [
1,
1,
1
] | -0.295859 | 0 | 0 | 225 | 225 | [
"Li",
"Ac",
"Ge"
] |
mp-560333 | mp-560333 | Ta2Te4Br10O | # generated using pymatgen
data_Ta2Te4Br10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45500500
_cell_length_b 8.91685984
_cell_length_c 9.68192566
_cell_angle_alpha 96.45914293
_cell_angle_beta 91.91675686
_cell_angle_gamma 105.53006756
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ta2Te4Br10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45500500
_cell_length_b 8.91685984
_cell_length_c 9.68192566
_cell_angle_alpha 96.45914293
_cell_angle_beta 91.91675686
_cell_angle_gamma 105.53006756
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.954495310310457,
3.091874113273093,
5.643526539609347
],
[
2.073995940927358,
5.430827222444854,
2.785948719599562
],
[
-1.3397730906073662,
6.940478878144582,
-0.8271052824719846
],
[
6.3682643418451805,
1.5822224575733654,
9.256580541680894
],
[
... | [
[
7.450833749926836,
0,
-0.2493511198615615
],
[
-2.422342498689021,
8.522701335717947,
-1.0030992809295285
],
[
0,
0,
9.68192566
]
] | [
73,
73,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
8
] | [
1,
1,
1
] | -1.179828 | 1.0536 | 0.000798 | 2 | 2 | [
"Br",
"O",
"Ta",
"Te"
] |
mp-974387 | mp-974387 | Nd2AgHg | # generated using pymatgen
data_Nd2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37829095
_cell_length_b 5.37829095
_cell_length_c 5.37829095
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60605200
_cell_length_b 7.60605200
_cell_length_c 7.60605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5525788638813143,
1.0978390429773839,
2.689145475
],
[
4.657736591643942,
3.2935171289321494,
8.067436425
],
[
3.105157727762628,
2.195678085954767,
5.378290949999999
],
[
0,
0,
0
]
] | [
[
4.657736591643943,
0,
2.6891454749999997
],
[
1.552578863881313,
4.391356171909532,
2.689145475
],
[
0,
0,
5.378290949999999
]
] | [
60,
60,
47,
80
] | [
1,
1,
1
] | -0.372636 | 0 | 0 | 225 | 225 | [
"Nd",
"Ag",
"Hg"
] |
mp-754540 | mp-754540 | CaPbI4 | # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59503900
_cell_length_b 7.37104100
_cell_length_c 8.02273058
_cell_angle_alpha 89.73227884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37104100
_cell_length_b 4.59503900
_cell_length_c 8.02273058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26772116
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2975195,
0,
4.01136529
],
[
0,
0,
0
],
[
-1.0894427814081897e-16,
1.779195082478805,
5.286604390416187
],
[
2.2975195,
1.8271136969034014,
1.42475800067996
],
[
2.2975194999999995,
5.543846836029475,
6.632414496033288
],
[
-3.42... | [
[
4.595039,
0,
2.8136499016536274e-16
],
[
-4.513411611648858e-16,
7.370960532932877,
0.03444191671324869
],
[
0,
0,
8.02273058
]
] | [
20,
82,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.407039 | 2.9585 | 0.000707 | 10 | 10 | [
"Ca",
"I",
"Pb"
] |
mp-510401 | mp-510401 | GdP | # generated using pymatgen
data_GdP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04469039
_cell_length_b 4.04469039
_cell_length_c 4.04469039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdP... | # generated using pymatgen
data_GdP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72005601
_cell_length_b 5.72005601
_cell_length_c 5.72005601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdP... | [
[
0,
0,
0
],
[
2.335203085455193,
1.6512379371731158,
4.04469039
]
] | [
[
3.502804628182789,
0,
2.0223451949999998
],
[
1.1676015427275956,
3.3024758743462317,
2.0223451949999998
],
[
0,
0,
4.04469039
]
] | [
64,
15
] | [
1,
1,
1
] | -1.597667 | 0 | 0 | 225 | 225 | [
"Gd",
"P"
] |
mp-1299294 | mp-1299294 | SrNiO3 | # generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50222022
_cell_length_b 5.50366858
_cell_length_c 9.62703861
_cell_angle_alpha 89.82133471
_cell_angle_beta 106.49647707
_cell_angle_gamma 60.04581282
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50448745
_cell_length_b 5.50448745
_cell_length_c 27.26793685
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3756839460052326,
1.1262522410995488,
5.620055604130653
],
[
1.3743413158889268,
3.379369308954442,
2.4347356314512476
],
[
4.1267107789085475,
1.125882887983554,
0.8020902131786066
],
[
-1.3747788503986855,
3.377040582601159,
7.245339986547762
],
... | [
[
5.502207686100965,
0,
-0.01174429173313081
],
[
-2.7513570191264773,
4.504306292616547,
-1.5593675686244293
],
[
0,
0,
9.622442050377828
]
] | [
38,
38,
38,
38,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.756797 | 0 | 0.053701 | 166 | 166 | [
"Ni",
"O",
"Sr"
] |
mp-1215946 | mp-1215946 | YU2O6 | # generated using pymatgen
data_YU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56791540
_cell_length_b 6.56791540
_cell_length_c 6.56791540
_cell_angle_alpha 146.17787003
_cell_angle_beta 131.55266887
_cell_angle_gamma 60.39104317
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82104200
_cell_length_b 5.38962800
_cell_length_c 11.35348400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.9990482314243606,
1.6303912211377949,
3.285973309212649
],
[
1.9844321228262538,
3.238482998350334,
-0.04091221392312693
],
[
1.3295963795424885,
3.6086488986353573,
-2.1947349284929913
],
[
2.976815436391074,
0.406950245013255... | [
[
3.655810306453107,
0,
-1.1114913233002808
],
[
-0.6723299522024927,
4.868874219488128,
-2.2113629814101965
],
[
0,
0,
6.5679154
]
] | [
39,
92,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.869878 | 0 | 0 | 71 | 71 | [
"O",
"U",
"Y"
] |
mp-1188151 | mp-1188151 | SmGa2Co3 | # generated using pymatgen
data_SmGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85013200
_cell_length_b 9.06518928
_cell_length_c 9.05254587
_cell_angle_alpha 120.04621168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05254591
_cell_length_b 9.05254591
_cell_length_c 3.85013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.850132,
0.00007062323316829239,
0.00004085032592414543
],
[
1.9250659999999997,
5.229509169624357,
0.011654515787530172
],
[
1.9250659999999997,
2.617548126035268,
4.527288742662644
],
[
1.9250659999999997,
5.377715947940367,
3.1106116124913656
],
... | [
[
3.850132,
0,
2.3575259150473986e-16
],
[
-4.804917580257402e-16,
7.847025907555995,
-4.513620767250235
],
[
0,
0,
9.05254587
]
] | [
62,
62,
62,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.351807 | 0 | 0.005753 | 191 | 191 | [
"Co",
"Ga",
"Sm"
] |
mp-636291 | mp-636291 | PuGa6 | # generated using pymatgen
data_PuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351700
_cell_length_b 5.89351700
_cell_length_c 7.68764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89351700
_cell_length_b 5.89351700
_cell_length_c 7.68764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.804369182442628e-16,
2.9467585,
1.804369182442628e-16
],
[
2.9467585,
0,
1.804369182442628e-16
],
[
4.809551885775,
1.862793385775,
2.6898699468550005
],
[
4.809551885775,
4.030723614225,
4.997779053145001
],
[
1.0839651142249997,
4.030723... | [
[
5.893517,
0,
3.608738364885256e-16
],
[
-3.608738364885256e-16,
5.893517,
3.608738364885256e-16
],
[
0,
0,
7.687649
]
] | [
94,
94,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.215192 | 0 | 0.011929 | 125 | 125 | [
"Ga",
"Pu"
] |
mp-19078 | mp-19078 | Ba2SrWO6 | # generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12945974
_cell_length_b 6.12945974
_cell_length_c 6.12945948
_cell_angle_alpha 60.95509712
_cell_angle_beta 60.95509712
_cell_angle_gamma 60.95509218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21773217
_cell_length_b 6.21773217
_cell_length_c 14.90476095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8000374306107347,
1.2821513582160484,
3.058596890273282
],
[
5.3099013881004,
3.782197614877536,
9.022505641891737
],
[
0,
0,
0
],
[
3.554969409355567,
2.5321744865467926,
6.04055126608251
],
[
1.7609935651081796,
1.7182272552422184,
6.... | [
[
5.358615768011813,
0,
2.9758215260825094
],
[
1.7513230506993216,
5.064348973093585,
2.9758215260825094
],
[
0,
0,
6.12945948
]
] | [
56,
56,
38,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.967487 | 3.3974 | 0.000957 | 148 | 148 | [
"Ba",
"O",
"Sr",
"W"
] |
mp-676296 | mp-676296 | U(BiO2)4 | # generated using pymatgen
data_U(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43024984
_cell_length_b 14.43024984
_cell_length_c 14.43024984
_cell_angle_alpha 164.68531458
_cell_angle_beta 164.24921695
_cell_angle_gamma 22.03707185
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_U(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84561400
_cell_length_b 3.95444000
_cell_length_c 28.32846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.5124143479768382,
1.5844219349461044,
11.249127276672201
],
[
2.97507709260066,
3.116723542049047,
7.697959216827368
],
[
0.7633962582420908,
0.7997423313475938,
5.678035045745349
],
[
2.226059002865912,
2.3320439384505356,
... | [
[
3.811321425841546,
0,
-0.5124217251775879
],
[
-0.07284807499879702,
3.9164658733966404,
-0.5418338522496983
],
[
0,
0,
14.43024984
]
] | [
92,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.121403 | 0 | 0.06691 | 71 | 71 | [
"Bi",
"O",
"U"
] |
mp-1226230 | mp-1226230 | CrFe4 | # generated using pymatgen
data_CrFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25203860
_cell_length_b 10.15616126
_cell_length_c 2.45364151
_cell_angle_alpha 85.32315413
_cell_angle_beta 80.87674401
_cell_angle_gamma 13.80010186
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85085000
_cell_length_b 3.99425600
_cell_length_c 20.11126800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.6521850193205173,
0.9228953907765124,
7.9721294610244575
],
[
1.303568580394275,
1.8446566522800085,
5.778300857903629
],
[
0.32541159594654817,
0.460484146534352,
3.977741429429444
],
[
0.9767951570203062,
1.382245408037848,
... | [
[
2.4454719143727734,
0,
-0.20005948410879767
],
[
-0.81649173803195,
2.30514079881436,
-0.2000594885581281
],
[
0,
0,
10.15616126
]
] | [
24,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.029948 | 0 | 0.029948 | 69 | 69 | [
"Cr",
"Fe"
] |
mp-996962 | mp-996962 | LiAgO2 | # generated using pymatgen
data_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76846500
_cell_length_b 4.77505900
_cell_length_c 5.40112942
_cell_angle_alpha 82.27600732
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77505900
_cell_length_b 3.76846500
_cell_length_c 5.40112942
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.72399268
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.768465,
2.365867459043806,
2.379678001631058
],
[
1.8842324999999998,
2.365867459043806,
5.080242711631058
],
[
0,
0,
0
],
[
1.8842325,
0,
2.70056471
],
[
2.6054677109549997,
3.560942820365521,
3.560913557166278
],
[
1.162997289... | [
[
3.768465,
0,
2.3075192999744153e-16
],
[
-2.8973520109248787e-16,
4.731734918087612,
-0.6417734167378841
],
[
0,
0,
5.40112942
]
] | [
3,
3,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.1068 | 0.5349 | 0 | 14 | 14 | [
"Ag",
"Li",
"O"
] |
mp-977126 | mp-977126 | Li3Ag | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81477536
_cell_length_b 5.81477536
_cell_length_c 4.70364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81477536
_cell_length_b 5.81477536
_cell_length_c 4.70364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5277330000000013,
4.175693941468456,
-1.417738703480984
],
[
3.527733,
1.7200992089334468,
-2.170546739224535e-7
],
[
3.5277330000000013,
4.175693941468456,
1.4177376496418965
],
[
1.1759110000000002,
0.8600496044667236,
4.325125748034102
],
[
... | [
[
4.703644,
0,
2.8801512844643265e-16
],
[
1.9279690115790832e-15,
5.035743545935179,
-2.9073883154468816
],
[
0,
0,
5.8147753600000005
]
] | [
3,
3,
3,
3,
3,
3,
47,
47
] | [
1,
1,
1
] | -0.149234 | 0 | 0.007788 | 194 | 194 | [
"Li",
"Ag"
] |
mp-1094604 | mp-1094604 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91768776
_cell_length_b 5.91768776
_cell_length_c 7.43610214
_cell_angle_alpha 75.56927825
_cell_angle_beta 75.56927825
_cell_angle_gamma 31.31323551
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39624000
_cell_length_b 3.19403000
_cell_length_c 7.43610214
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.99958636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6201466813808867e-15,
4.280813228136737,
0.9164440952972394
],
[
-3.0591671020037506e-16,
0.6091796115167657,
4.37987700335567
],
[
1.5970149994935166,
5.50339950160075,
-1.4651227102139224
],
[
1.5970149994935183,
1.8379853732443678,
1.99967023268267... | [
[
3.194029998987039,
0,
1.9557793073200505e-16
],
[
-1.597014999493522,
5.503971914679877,
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],
[
0,
0,
7.43610214
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.023355 | 0 | 0.034008 | 8 | 8 | [
"Li",
"Mg"
] |
mp-753515 | mp-753515 | Sb3O4F | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31623088
_cell_length_b 9.31623088
_cell_length_c 5.66185830
_cell_angle_alpha 78.29979542
_cell_angle_beta 78.29979542
_cell_angle_gamma 34.04998201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.81593399
_cell_length_b 5.45537600
_cell_length_c 5.66185830
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.24456436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.054810790372359,
3.945441065550188,
4.555835976337229
],
[
1.3748953118599856,
4.122006479238905,
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],
[
0.1956128852317658,
1.1789120678892475,
6.0592588722512915
],
[
3.514587597290567,
1.355477481577964,
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],
[... | [
[
5.216305817024768,
0,
-1.5972729559833676
],
[
-0.3515793189229517,
5.533057995321882,
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],
[
0,
0,
9.31623088
]
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.858393 | 2.3861 | 0.061928 | 9 | 9 | [
"F",
"O",
"Sb"
] |
mp-3053 | mp-3053 | DyAlNi | # generated using pymatgen
data_DyAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93116974
_cell_length_b 6.93116974
_cell_length_c 3.91543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93116974
_cell_length_b 6.93116974
_cell_length_c 3.91543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.957719,
4.424778751132127e-16,
4.03991545699588
],
[
1.9577190000000013,
3.498669501626935,
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],
[
1.9577190000000009,
2.5038997199502733,
1.4456270339968782
],
[
5.392756823410614e-16,
1.4085568909660855,
6.11793899951414
],
[
... | [
[
3.915438,
0,
2.397514306979957e-16
],
[
2.2981248634872806e-15,
6.002569221577209,
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],
[
0,
0,
6.93116974
]
] | [
66,
66,
66,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.606993 | 0 | 0 | 189 | 189 | [
"Dy",
"Al",
"Ni"
] |
mp-1026927 | mp-1026927 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25232246
_cell_length_b 3.25232246
_cell_length_c 36.85370700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000928
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25232246
_cell_length_b 3.25232246
_cell_length_c 36.85370700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
33.393217620114
],
[
1.6261610019029917,
0.9388646677835184,
26.467742708087997
],
[
1.6261610019029917,
0.9388646677835184,
12.620773084392
],
[
0,
0,
19.544958116673
],
[
0,
0,
10.921632923157
],
[
1.6261610019029917,
... | [
[
3.252322003805984,
0,
9.213078410119612e-16
],
[
-1.6261610019029926,
2.8165940033505548,
1.9914731452170228e-16
],
[
0,
0,
36.853707
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.068925 | 0.6972 | 0.058948 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1223946 | mp-1223946 | Hf2Ga3Ni | # generated using pymatgen
data_Hf2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15484300
_cell_length_b 5.34473456
_cell_length_c 5.29614507
_cell_angle_alpha 92.18536131
_cell_angle_beta 113.09466881
_cell_angle_gamma 67.12726587
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74340281
_cell_length_b 4.15484300
_cell_length_c 6.44293587
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.77007894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.086040831458357,
3.8375049260729592,
3.3740860164153994
],
[
2.429865772276254,
1.0142273830880495,
4.9295278725090865
],
[
1.18966805769445,
1.8368015697687996,
2.524648695273384
],
[
1.976645029753451,
3.776446031748703,
6.00388351659659
],
[
... | [
[
3.828149677802382,
0,
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],
[
1.6586381106656731,
4.827171659756169,
1.4129720996654518
],
[
0,
0,
5.34473456
]
] | [
72,
72,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.51632 | 0 | 0.030864 | 8 | 8 | [
"Ga",
"Hf",
"Ni"
] |
mp-1094676 | mp-1094676 | Mg3Bi | # generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67393114
_cell_length_b 5.67393114
_cell_length_c 5.67393114
_cell_angle_alpha 131.80046273
_cell_angle_beta 131.80046273
_cell_angle_gamma 70.54435746
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63363600
_cell_length_b 4.63363600
_cell_length_c 9.26460000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.6917043887089633,
2.0721054789318907,
-1.8920376411246322
],
[
0.4226821102947337,
3.1081582183978362,
0.9449279289530507
],
[
2.9607266671231924,
1.0360527394659453,
0.944927928797684
],
[
0,
0,
0
]
] | [
[
4.229748945537422,
0,
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],
[
-0.8463401681194959,
4.144210957863781,
-1.8920376409692654
],
[
0,
0,
5.67393114
]
] | [
12,
12,
12,
83
] | [
1,
1,
1
] | -0.06797 | 0 | 0.064224 | 139 | 139 | [
"Bi",
"Mg"
] |
mp-510409 | mp-510409 | TiSiNi | # generated using pymatgen
data_TiSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65718900
_cell_length_b 6.14702400
_cell_length_c 7.01542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65718900
_cell_length_b 6.14702400
_cell_length_c 7.01542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9142972499999997,
3.21280356384,
2.240243000006
],
[
2.7428917499999996,
6.0077324361599995,
5.747956000006001
],
[
2.74289175,
2.93422043616,
4.775182999994
],
[
0.91429725,
0.13929156384,
1.267469999994
],
[
2.7428917499999996,
4.51135008... | [
[
3.657189,
0,
2.2393824013634545e-16
],
[
-3.76396663294098e-16,
6.147024,
3.76396663294098e-16
],
[
0,
0,
7.015426
]
] | [
22,
22,
22,
22,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.821397 | 0 | 0 | 62 | 62 | [
"Ti",
"Si",
"Ni"
] |
mp-6944 | mp-6944 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93215638
_cell_length_b 5.93215638
_cell_length_c 5.93215638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38933601
_cell_length_b 8.38933601
_cell_length_c 8.38933601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.568699062150966,
1.816344525674473,
7.415195474999999
],
[
3.424932082867955,
4.238137226573771,
5.932156379999998
],
[
2.568699062150966,
1.816344525674473,
4.449117284999999
],
[
5.137398124301934,
1.816344525674473,
5.932156379999998
],
[
5.... | [
[
5.137398124301934,
0,
2.9660781899999997
],
[
1.7124660414339767,
4.843585401798596,
2.9660781899999993
],
[
0,
0,
5.93215638
]
] | [
3,
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.951235 | 0 | 0.028087 | 227 | 227 | [
"Li",
"O",
"Ti"
] |
mp-10328 | mp-10328 | LaCrS3 | # generated using pymatgen
data_LaCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82887000
_cell_length_b 7.88366300
_cell_length_c 13.14069500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82887000
_cell_length_b 7.88366300
_cell_length_c 13.14069500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9572175,
0.685137616678,
10.887026385415
],
[
2.8716524999999997,
7.198525383322,
2.2536686145850005
],
[
0.9572174999999997,
4.6269691166780005,
8.824016114585
],
[
2.8716525,
3.2566938833220003,
4.3166788854149996
],
[
0.9572174999999999,
... | [
[
3.82887,
0,
2.3445066949256633e-16
],
[
-4.82735132925321e-16,
7.883663,
4.82735132925321e-16
],
[
0,
0,
13.140695
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.761056 | 0 | 0 | 62 | 62 | [
"Cr",
"La",
"S"
] |
mp-1227879 | mp-1227879 | Ce10(NiSn)3 | # generated using pymatgen
data_Ce10(NiSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70720912
_cell_length_b 8.36320006
_cell_length_c 7.97909428
_cell_angle_alpha 64.33964811
_cell_angle_beta 59.97015221
_cell_angle_gamma 55.69019968
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce10(NiSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75114600
_cell_length_b 11.79307600
_cell_length_c 12.81348200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.466970644687364,
3.661380577473825,
2.2003540497839102
],
[
0.7411221745259307,
1.190166789377612,
4.7294239332897385
],
[
-1.6144562034978098,
4.789844168028498,
3.578557560781339
],
[
5.102880746726312,
0.0014922747800245775,
3.483686517275209
],
... | [
[
7.19217121143862,
0,
-3.455230630106952
],
[
-2.4764418892095357,
6.752374570249533,
-3.4552306379668
],
[
0,
0,
8.36320006
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
50,
50,
50
] | [
1,
1,
1
] | -0.340059 | 0 | 0.071153 | 42 | 42 | [
"Ce",
"Ni",
"Sn"
] |
mp-1104141 | mp-1104141 | Ga2PbSe4 | # generated using pymatgen
data_Ga2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33507304
_cell_length_b 6.33507304
_cell_length_c 11.06415500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89642746
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ga2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34498800
_cell_length_b 10.96693800
_cell_length_c 11.06415500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.8900224898032667,
4.1908798597138555,
5.5320775
],
[
4.067481726367685,
1.301171258992881,
5.5320775
],
[
-0.8993483326625837,
4.174760689680451,
11.064155
],
[
4.076807569227002,
1.3172904290262857,
11.064155
],
[
1.5887296182822095,
2.74... | [
[
6.33507304,
0,
3.8791134604003464e-16
],
[
-3.1576138034355816,
5.492051118706738,
3.8791134604003464e-16
],
[
0,
0,
11.064155
]
] | [
31,
31,
31,
31,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.855104 | 1.7615 | 0.008581 | 66 | 66 | [
"Ga",
"Pb",
"Se"
] |
mp-1025242 | mp-1025242 | ScGa5Co | # generated using pymatgen
data_ScGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15601700
_cell_length_b 4.15601700
_cell_length_c 6.62403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15601700
_cell_length_b 4.15601700
_cell_length_c 6.62403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.2724132290629964e-16,
2.0780085,
2.0049493630520003
],
[
-1.2724132290629964e-16,
2.0780085,
4.619084636948
],
[
2.0780085,
0,
2.0049493630520003
],
[
2.0780085,
0,
4.619084636948
],
[
2.0780085,
2.0780085,
... | [
[
4.156017,
0,
2.5448264581259927e-16
],
[
-2.5448264581259927e-16,
4.156017,
2.5448264581259927e-16
],
[
0,
0,
6.624034
]
] | [
21,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.447608 | 0 | 0 | 123 | 123 | [
"Sc",
"Ga",
"Co"
] |
mp-1025278 | mp-1025278 | V2CrTe4 | # generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33319943
_cell_length_b 7.33319943
_cell_length_c 6.82702994
_cell_angle_alpha 64.53556804
_cell_angle_beta 64.53556804
_cell_angle_gamma 31.22109709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.12540000
_cell_length_b 3.94668600
_cell_length_c 6.82702994
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.51407848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7321962048816474,
1.8305908954496257,
2.6205693261200875
],
[
2.2487793093133135,
4.278404100294233,
0.7153018322436985
],
[
0,
0,
0
],
[
0.05152805623216997,
2.7633061424048013,
0.18442166552671743
],
[
2.929447457962791,
3.345688853339056... | [
[
3.801104753491373,
0,
-1.062041918572176
],
[
-0.8201292392964122,
6.108994995743858,
-2.935286353064039
],
[
0,
0,
7.3331994300000005
]
] | [
23,
23,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.50936 | 0 | 0.026335 | 12 | 12 | [
"V",
"Cr",
"Te"
] |
mp-765804 | mp-765804 | Li6VF8 | # generated using pymatgen
data_Li6VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93882439
_cell_length_b 5.93882439
_cell_length_c 5.93882439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6VF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39876600
_cell_length_b 8.39876600
_cell_length_c 8.39876600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8571954650591042,
2.4245149045825936,
4.4541182925
],
[
1.7143909301182063,
4.849029809165188,
5.938824389999999
],
[
3.4287818602364144,
2.424514904582594,
2.9694121949999994
],
[
4.285977325295518,
4.849029809165188,
4.454118292499999
],
[
4.... | [
[
5.1431727903546225,
0,
2.9694121949999994
],
[
1.7143909301182063,
4.849029809165188,
2.969412194999999
],
[
0,
0,
5.938824389999999
]
] | [
3,
3,
3,
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.076351 | 3.5211 | 0.056395 | 225 | 225 | [
"F",
"Li",
"V"
] |
mp-753222 | mp-753222 | Fe2CoO4 | # generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05516184
_cell_length_b 6.05516184
_cell_length_c 6.05516184
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56329200
_cell_length_b 8.56329200
_cell_length_c 8.56329200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.369936647888437,
3.0900118370775234,
4.54137138
],
[
4.369936647888437,
3.0900118370775234,
7.568952299999999
],
[
3.495949318310751,
0.6180023674155036,
6.05516184
],
[
1.7479746591553746,
3.0900118370775225,
6.05516184
],
[
1.7479746591553744... | [
[
5.2439239774661255,
0,
3.0275809199999997
],
[
1.7479746591553749,
4.944018939324038,
3.0275809200000006
],
[
0,
0,
6.05516184
]
] | [
26,
26,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.576091 | 1.5511 | 0.01023 | 227 | 227 | [
"Co",
"Fe",
"O"
] |
mp-975515 | mp-975515 | NdLuMg2 | # generated using pymatgen
data_NdLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38252510
_cell_length_b 5.38252510
_cell_length_c 5.38252510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61204000
_cell_length_b 7.61204000
_cell_length_c 7.61204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.107602315404917,
2.197406670453833,
5.382525099999998
],
[
4.6614034731073755,
3.2961100056807497,
8.073787649999998
],
[
1.5538011577024582,
1.0987033352269162,
2.691262549999999
]
] | [
[
4.661403473107376,
0,
2.6912625499999994
],
[
1.5538011577024575,
4.394813340907667,
2.691262549999999
],
[
0,
0,
5.382525099999999
]
] | [
60,
71,
12,
12
] | [
1,
1,
1
] | -0.080469 | 0 | 0.009109 | 225 | 225 | [
"Nd",
"Lu",
"Mg"
] |
mp-715474 | mp-715474 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20367300
_cell_length_b 5.32089500
_cell_length_c 9.18954546
_cell_angle_alpha 73.78100441
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32089500
_cell_length_b 5.20367300
_cell_length_c 9.18954546
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.21899559
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.830709897315,
5.016225021529235,
-1.0736226901438966
],
[
1.3729631026849998,
2.461660305977016,
-0.33053452961927865
],
[
1.2051810741460003,
3.607484763490808,
3.794110294505069
],
[
3.998491925854,
1.0529200479385896,
4.537198455029687
],
[
... | [
[
5.203673,
0,
3.1863307416297524e-16
],
[
-3.1284395021157935e-16,
5.109129431104438,
-1.486176321049236
],
[
0,
0,
9.18954546
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.865021 | 0.505 | 0.059553 | 7 | 7 | [
"Mo",
"O"
] |
mp-1205758 | mp-1205758 | Ba2EuMoO6 | # generated using pymatgen
data_Ba2EuMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11596878
_cell_length_b 6.11596878
_cell_length_c 6.11596878
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2EuMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64928600
_cell_length_b 8.64928600
_cell_length_c 8.64928600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.296584332232521,
3.7452506984480363,
9.17395317
],
[
1.7655281107441736,
1.2484168994826788,
3.0579843900000006
],
[
3.531056221488347,
2.496833798965357,
6.115968780000001
],
[
0,
0,
0
],
[
2.5717459293468363,
3.853503424635978,
4.4543... | [
[
5.296584332232521,
0,
3.057984390000001
],
[
1.7655281107441736,
4.993667597930715,
3.0579843900000006
],
[
0,
0,
6.11596878
]
] | [
56,
56,
63,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.868262 | 0.055 | 0 | 225 | 225 | [
"Ba",
"Eu",
"Mo",
"O"
] |
mp-1025158 | mp-1025158 | K2PuO4 | # generated using pymatgen
data_K2PuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35004981
_cell_length_b 7.35004981
_cell_length_c 7.35004981
_cell_angle_alpha 145.66256570
_cell_angle_beta 145.66256570
_cell_angle_gamma 49.34823918
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2PuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33927000
_cell_length_b 4.33927000
_cell_length_c 13.35793399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3198437836107977,
1.4524577757725856,
4.271981921298888
],
[
2.4303303462480925,
2.6745227374159115,
0.5162806079470339
],
[
0,
0,
0
],
[
0.5389412743761509,
0.593092496530832,
1.7444090045853708
],
[
3.211232855482739,
3.533888016657664,
... | [
[
4.145910707395921,
0,
-1.2808936406382172
],
[
-0.39573657753703106,
4.126980513188497,
-1.2808936401158606
],
[
0,
0,
7.35004981
]
] | [
19,
19,
94,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.750378 | 0 | 0 | 139 | 139 | [
"K",
"Pu",
"O"
] |
mp-1258114 | mp-1258114 | Ca2AlMoO5 | # generated using pymatgen
data_Ca2AlMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25895965
_cell_length_b 8.25895965
_cell_length_c 5.65364485
_cell_angle_alpha 71.47916136
_cell_angle_beta 71.47916136
_cell_angle_gamma 42.10823781
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2AlMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.41520799
_cell_length_b 5.93405600
_cell_length_c 5.65364485
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.89955713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.36639283681737167,
0.4094202126686564,
5.734948079007477
],
[
1.9904312185524504,
1.9125826923948464,
0.7327595731138501
],
[
4.261705851561417,
5.058774905967892,
-1.3864980645902312
],
[
2.631492171630932,
3.6030988664781227,
3.5972567037707432
],
... | [
[
5.360832338076022,
0,
-1.7958777054604524
],
[
-0.7141549896388117,
5.491666501262946,
-2.1318072779752506
],
[
0,
0,
8.25895965
]
] | [
20,
20,
20,
20,
13,
13,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.951053 | 1.6355 | 0.041141 | 9 | 9 | [
"Al",
"Ca",
"Mo",
"O"
] |
mp-1039222 | mp-1039222 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06870609
_cell_length_b 6.06870609
_cell_length_c 7.31411199
_cell_angle_alpha 75.87935765
_cell_angle_beta 75.87935765
_cell_angle_gamma 30.55556469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70847201
_cell_length_b 3.19819600
_cell_length_c 7.31411199
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.64930792
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.5059476776574956e-18,
0.023142800926039653,
0.02072012931538892
],
[
-1.3768439989092874e-16,
0.6273930637732236,
4.288706698609995
],
[
-8.498878192711446e-16,
3.7580714249722083,
3.8871138175925073
],
[
-1.1495930931228515e-15,
4.423582709556064,
0.... | [
[
3.1981960025748584,
0,
1.9583302487995802e-16
],
[
-1.5990980012874305,
5.663925826245585,
-1.480548352425514
],
[
0,
0,
7.31411199
]
] | [
12,
12,
12,
48,
48,
48
] | [
1,
1,
1
] | -0.05457 | 0 | 0.044361 | 8 | 8 | [
"Cd",
"Mg"
] |
mp-554811 | mp-554811 | TbVO3 | # generated using pymatgen
data_TbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35105400
_cell_length_b 5.75067200
_cell_length_c 7.66421100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35105400
_cell_length_b 5.75067200
_cell_length_c 7.66421100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.7808303916660004,
3.271919593136,
5.74815825
],
[
5.245750608334,
0.39658359313599995,
5.74815825
],
[
2.570223608334,
2.478752406864,
1.9160527500000002
],
[
0.10530339166599967,
5.354088406864,
1.9160527500000004
],
[
-1.7606355144365768e-16,... | [
[
5.351054,
0,
3.2765755765823207e-16
],
[
-3.5212710288731536e-16,
5.750672,
3.5212710288731536e-16
],
[
0,
0,
7.664211
]
] | [
65,
65,
65,
65,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.292328 | 1.4396 | 0 | 62 | 62 | [
"O",
"Tb",
"V"
] |
mp-1223231 | mp-1223231 | KTl(CoSe)4 | # generated using pymatgen
data_KTl(CoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89064100
_cell_length_b 3.89064100
_cell_length_c 13.30872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KTl(CoSe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89064100
_cell_length_b 3.89064100
_cell_length_c 13.30872100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9453204999999998,
1.9453205,
6.6543605
],
[
0,
0,
0
],
[
-1.1911652618203644e-16,
1.9453205,
3.331824993629
],
[
1.9453205,
0,
9.976896006371
],
[
1.9453205,
0,
3.331824993629
],
[
-1.1911652618203644e-16,
1.9453205,
9.9... | [
[
3.890641,
0,
2.382330523640729e-16
],
[
-2.382330523640729e-16,
3.890641,
2.382330523640729e-16
],
[
0,
0,
13.308721
]
] | [
19,
81,
27,
27,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.540048 | 0 | 0.035964 | 123 | 123 | [
"Co",
"K",
"Se",
"Tl"
] |
mp-7573 | mp-7573 | Co(BW)2 | # generated using pymatgen
data_Co(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52250889
_cell_length_b 4.52250889
_cell_length_c 4.52250889
_cell_angle_alpha 138.73673303
_cell_angle_beta 119.14206571
_cell_angle_gamma 76.19230545
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18708800
_cell_length_b 4.58102800
_cell_length_c 7.11821601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.107149689962019,
2.7156168676577694,
3.448420878596986
],
[
1.7490849885769841,
1.1366060873087944,
4.39944197008933
],
[
0.8594076374016614,
1.1541953373211717,
2.239919217574622
],
[
2.9968270411373417,
2.698027617645392,
... | [
[
2.9826845551295653,
0,
1.1229972330915667
],
[
0.8735501234094376,
3.8522229549665634,
2.2023567257029613
],
[
0,
0,
4.522508889891788
]
] | [
27,
5,
5,
74,
74
] | [
1,
1,
1
] | -0.458453 | 0 | 0 | 71 | 71 | [
"Co",
"B",
"W"
] |
mp-35205 | mp-35205 | LiErSe2 | # generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01473122
_cell_length_b 7.01473122
_cell_length_c 7.01473122
_cell_angle_alpha 132.50765244
_cell_angle_beta 132.50765244
_cell_angle_gamma 69.42841715
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64946200
_cell_length_b 5.64946200
_cell_length_c 11.53225800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.6281711105001446,
1.2683489406884998,
1.232408816068296
],
[
0.5421746260878427,
3.805046822065499,
1.232408816259675
],
[
2.085172868293994,
2.536697881376999,
4.739774426163986
],
[
3.109839326810872,
3.783246440472945,
0... | [
[
5.171169352706296,
0,
-2.2749567940273945
],
[
-1.0008236161183084,
5.073395762753999,
-2.274956793644636
],
[
0,
0,
7.014731220000002
]
] | [
3,
3,
68,
68,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.910036 | 1.6045 | 0.018637 | 141 | 141 | [
"Er",
"Li",
"Se"
] |
mp-11722 | mp-11722 | PrGe2 | # generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65372619
_cell_length_b 8.65372619
_cell_length_c 8.65372619
_cell_angle_alpha 151.94453208
_cell_angle_beta 151.94453208
_cell_angle_gamma 40.09430956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19518000
_cell_length_b 4.19518000
_cell_length_c 16.25880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9080074542413574,
2.0310682160823035,
-1.0168761314225532
],
[
0.8269744401696737,
3.046602324123455,
3.3099869636365495
],
[
3.2936882025168503,
1.3398307079665812,
4.5293475386712885
],
[
0.30464773420380914,
0.3242965999254293,
1.2193605751529442
... | [
[
4.070073482384725,
0,
-1.0168761315407584
],
[
-0.25405857390201,
4.062136432164607,
-1.016876131304348
],
[
0,
0,
8.65372619
]
] | [
59,
59,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.618827 | 0 | 0.045522 | 141 | 141 | [
"Pr",
"Ge"
] |
mp-646586 | mp-646586 | Sm6InCo2 | # generated using pymatgen
data_Sm6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54934451
_cell_length_b 8.54934451
_cell_length_c 8.54934451
_cell_angle_alpha 112.41609455
_cell_angle_beta 108.85596855
_cell_angle_gamma 107.18630266
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50993000
_cell_length_b 9.94674800
_cell_length_c 10.14833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.6697551655593909,
3.533309778760833,
0.9364701103859354
],
[
-0.688660512355457,
1.4764378367204865,
6.355830603662738
],
[
2.573285511209224,
5.080007586984261,
-0.04417872212292692
],
[
4.45256037227204,
3.4059466659741666,
2.3236520212125984
],
... | [
[
8.09053545485851,
0,
-2.763064890420936
],
[
-4.307730248145859,
6.939256444735,
-2.526157487980529
],
[
0,
0,
8.54934451
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.203488 | 0 | 0.000437 | 71 | 71 | [
"Co",
"In",
"Sm"
] |
mp-866067 | mp-866067 | Nd2CdIn | # generated using pymatgen
data_Nd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48286355
_cell_length_b 5.48286355
_cell_length_c 5.48286355
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75393999
_cell_length_b 7.75393999
_cell_length_c 7.75393999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.748299119783731,
3.3575545067011907,
8.224295325
],
[
1.5827663732612436,
1.1191848355670635,
2.741431775000001
],
[
3.165532746522487,
2.238369671134127,
5.482863549999999
],
[
0,
0,
0
]
] | [
[
4.748299119783732,
0,
2.7414317749999997
],
[
1.5827663732612425,
4.476739342268254,
2.741431775
],
[
0,
0,
5.482863549999999
]
] | [
60,
60,
48,
49
] | [
1,
1,
1
] | -0.412202 | 0 | 0 | 225 | 225 | [
"Nd",
"Cd",
"In"
] |
mp-865908 | mp-865908 | Yb2HgPb | # generated using pymatgen
data_Yb2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41554275
_cell_length_b 5.41554275
_cell_length_c 5.41554275
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65873400
_cell_length_b 7.65873400
_cell_length_c 7.65873400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.68999759678064,
3.316329104432202,
8.123314125
],
[
1.5633325322602134,
1.1054430348107342,
2.7077713750000005
],
[
3.126665064520427,
2.2108860696214685,
5.41554275
],
[
0,
0,
0
]
] | [
[
4.689997596780641,
0,
2.707771375
],
[
1.563332532260212,
4.421772139242935,
2.7077713750000005
],
[
0,
0,
5.41554275
]
] | [
70,
70,
80,
82
] | [
1,
1,
1
] | -0.65705 | 0 | 0 | 225 | 225 | [
"Yb",
"Hg",
"Pb"
] |
mp-3633 | mp-3633 | Er(Al2Fe)4 | # generated using pymatgen
data_Er(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62843325
_cell_length_b 6.62843325
_cell_length_c 6.62843325
_cell_angle_alpha 98.23532746
_cell_angle_beta 98.23532746
_cell_angle_gamma 135.52217230
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67672200
_cell_length_b 8.67672200
_cell_length_c 5.01732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.1111710887003663,
4.050337447616317,
5.647957398407742
],
[
1.5329339449766097,
4.050337447616317,
2.879380481815322
],
[
5.4332212826828,
2.085031518813615,
6.5974021353051535
],
[
3.8549818169088486,
2.085025383444649,
3.... | [
[
4.644100388491415,
0,
1.8989027308766226
],
[
2.322050195067606,
6.135368966429932,
0.9494513657743728
],
[
0,
0,
6.62843325
]
] | [
68,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.431422 | 0 | 0 | 139 | 139 | [
"Al",
"Er",
"Fe"
] |
mp-30851 | mp-30851 | Ti3Pt5 | # generated using pymatgen
data_Ti3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43133015
_cell_length_b 7.43133015
_cell_length_c 7.43133015
_cell_angle_alpha 136.61311440
_cell_angle_beta 112.50656167
_cell_angle_gamma 83.71228705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49384000
_cell_length_b 8.25654401
_cell_length_c 11.07004401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.009200661123272,
2.350660502655081,
5.3846425855853095
],
[
3.1467631488090855,
0.9585442481052328,
2.6349707656785473
],
[
1.9201978542907596,
4.267748998865546,
6.922066078344605
],
[
3.7826353666049455,
5.659865253415395,
9.671737898251367
],
[
... | [
[
5.104738131391816,
0,
2.03074532949754
],
[
1.8246603840222155,
6.618409501520627,
2.844633183990586
],
[
0,
0,
7.431330150441788
]
] | [
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.941713 | 0 | 0 | 72 | 72 | [
"Ti",
"Pt"
] |
mp-23818 | mp-23818 | BaLiH3 | # generated using pymatgen
data_BaLiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01875800
_cell_length_b 4.01875800
_cell_length_c 4.01875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaLiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01875800
_cell_length_b 4.01875800
_cell_length_c 4.01875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.009379,
2.009379,
2.0093790000000005
],
[
2.009379,
0,
2.009379
],
[
2.009379,
2.009379,
2.4607795606239095e-16
],
[
-1.2303897803119548e-16,
2.009379,
2.009379
]
] | [
[
4.018758,
0,
2.4607795606239095e-16
],
[
-2.4607795606239095e-16,
4.018758,
2.4607795606239095e-16
],
[
0,
0,
4.018758
]
] | [
56,
3,
1,
1,
1
] | [
1,
1,
1
] | -0.613263 | 2.5084 | 0 | 221 | 221 | [
"Ba",
"Li",
"H"
] |
mp-1025478 | mp-1025478 | TbAu3 | # generated using pymatgen
data_TbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08666100
_cell_length_b 5.20778100
_cell_length_c 6.17847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08666100
_cell_length_b 5.20778100
_cell_length_c 6.17847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.0997278107834456e-16,
1.7959918101269998,
1.0997278107834456e-16
],
[
2.5433305,
3.4117891898729997,
3.0892360000000005
],
[
2.5433305,
3.4449471314999998,
3.666762516911084e-16
],
[
-1.0794244272435356e-16,
1.7628338685,
3.089236
],
[
-2.6830... | [
[
5.086661,
0,
3.1146815559988375e-16
],
[
-3.188846166155201e-16,
5.207781,
3.188846166155201e-16
],
[
0,
0,
6.178472
]
] | [
65,
65,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.714529 | 0 | 0 | 59 | 59 | [
"Tb",
"Au"
] |
mp-1516784 | mp-1516784 | Sr2CeBiO6 | # generated using pymatgen
data_Sr2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03216940
_cell_length_b 6.22938287
_cell_length_c 8.65656709
_cell_angle_alpha 89.98396887
_cell_angle_beta 89.90805091
_cell_angle_gamma 90.00080486
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03216940
_cell_length_b 6.22938287
_cell_length_c 10.55892141
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.93188480
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9335566436900122,
3.430221876914314,
6.49558352127588
],
[
0.08204348350332145,
0.3157496515465855,
6.492038311385945
],
[
3.098695292823869,
2.7991607485950216,
2.168921120277427
],
[
5.95020845301056,
5.913632973962749,
2.172466330167362
],
[
... | [
[
6.032161632289227,
0,
0.0096805079482532
],
[
0.00009030422465436845,
6.229382625509336,
-0.001742956394945719
],
[
0,
0,
8.65656709
]
] | [
38,
38,
38,
38,
58,
58,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.915537 | 0 | 0.027068 | 14 | 14 | [
"Bi",
"Ce",
"O",
"Sr"
] |
mp-1227842 | mp-1227842 | BaLaTiFeO6 | # generated using pymatgen
data_BaLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65273465
_cell_length_b 5.65273465
_cell_length_c 9.79082279
_cell_angle_alpha 73.22134800
_cell_angle_beta 73.22134800
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaLaTiFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99417384
_cell_length_b 7.99417384
_cell_length_c 7.99417384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9840148237186115,
0.6025835417999277,
6.527215159696478
],
[
4.920074118593056,
3.012917708999641,
3.2636074284823904
],
[
2.952044471155833,
1.8077506253997842,
9.790822689089435
],
[
6.888103766030278,
4.218084792599497,
6.527214957875346
],
[
... | [
[
5.412081468914294,
0,
1.6318036637859121
],
[
2.4600371208345955,
4.820668334399426,
1.6318036637859121
],
[
0,
0,
9.79082279
]
] | [
56,
56,
57,
57,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112632 | 1.8053 | 0.059951 | 216 | 216 | [
"Ba",
"Fe",
"La",
"O",
"Ti"
] |
mp-863696 | mp-863696 | Pm2MgSi | # generated using pymatgen
data_Pm2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21218874
_cell_length_b 5.21218874
_cell_length_c 5.21218874
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37114801
_cell_length_b 7.37114801
_cell_length_c 7.37114801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.513887858159205,
3.1918007140199944,
7.818283109999999
],
[
1.5046292860530683,
1.0639335713399984,
2.6060943700000005
],
[
3.0092585721061367,
2.127867142679997,
5.21218874
],
[
0,
0,
0
]
] | [
[
4.513887858159205,
0,
2.6060943699999997
],
[
1.5046292860530681,
4.255734285359992,
2.60609437
],
[
0,
0,
5.212188739999999
]
] | [
61,
61,
12,
14
] | [
1,
1,
1
] | -0.271871 | 0 | 0 | 225 | 225 | [
"Pm",
"Mg",
"Si"
] |
mp-1008865 | mp-1008865 | NdCd2 | # generated using pymatgen
data_NdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11310627
_cell_length_b 5.11310627
_cell_length_c 3.45230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11310627
_cell_length_b 5.11310627
_cell_length_c 3.45230300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7261515000000007,
1.4760265887815813,
2.5565532249077214
],
[
1.7261515000000012,
2.9520531775631635,
1.79815440948735e-7
]
] | [
[
3.452303,
0,
2.1139259093184026e-16
],
[
1.6953207589779255e-15,
4.428079766344746,
-2.55655286527684
],
[
0,
0,
5.11310627
]
] | [
60,
48,
48
] | [
1,
1,
1
] | -0.338722 | 0 | 0 | 191 | 191 | [
"Cd",
"Nd"
] |
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