ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1225396 | mp-1225396 | ErZnCuP2 | # generated using pymatgen
data_ErZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96547021
_cell_length_b 3.96547021
_cell_length_c 6.49528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000350
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96547021
_cell_length_b 3.96547021
_cell_length_c 6.49528500
_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,
0.10106663460000084
],
[
1.982735000108391,
1.1447326667898692,
4.056117119235001
],
[
-2.2076673823171038e-16,
2.289465333579739,
2.3467789469250007
],
[
-2.2076673823171038e-16,
2.289465333579739,
4.853971947495
],
[
1.982735000108391,
... | [
[
3.965470000216782,
0,
1.123326226684216e-15
],
[
-1.982735000108392,
3.4341980003696078,
2.428150199895341e-16
],
[
0,
0,
6.495285
]
] | [
68,
30,
29,
15,
15
] | [
1,
1,
1
] | -0.765232 | 0.1311 | 0 | 156 | 156 | [
"Cu",
"Er",
"P",
"Zn"
] |
mp-20595 | mp-20595 | Eu(AlSi)2 | # generated using pymatgen
data_Eu(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20100384
_cell_length_b 4.20100384
_cell_length_c 7.05859000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20100384
_cell_length_b 4.20100384
_cell_length_c 7.05859000
_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
],
[
-1.5617508767940111e-15,
2.425450666973482,
4.464875811550001
],
[
2.10050200032516,
1.2127253334867407,
2.5937141884500012
],
[
-1.5617508767940111e-15,
2.425450666973482,
1.8814177543700004
],
[
2.10050200032516,
1.212725333486... | [
[
4.20100400065032,
0,
1.1900475787429584e-15
],
[
-2.1005020003251618,
3.6381760004602226,
2.57237295293087e-16
],
[
0,
0,
7.05859
]
] | [
63,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.319079 | 0 | 0 | 164 | 164 | [
"Eu",
"Al",
"Si"
] |
mp-1217066 | mp-1217066 | Ti2Be3Ga | # generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 4.71500047
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.40356810
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti2Be3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65736164
_cell_length_b 4.65736164
_cell_length_c 11.61929484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3540679320619848,
0.9517036827773736,
2.331064184433218
],
[
0.00125368876854588,
0.0008840013708894509,
4.712793258622064
],
[
2.702508602779081,
0.4762938420741315,
4.672035577082923
],
[
1.3634562597125126,
2.3814692103706574,
4.672035577082923
],... | [
[
4.049695584727631,
0,
2.300213711110564
],
[
1.371590898594494,
3.810350736593052,
2.300213711110564
],
[
0,
0,
4.71500047
]
] | [
22,
22,
4,
4,
4,
31
] | [
1,
1,
1
] | -0.262511 | 0 | 0.0368 | 166 | 166 | [
"Be",
"Ga",
"Ti"
] |
mp-27363 | mp-27363 | BaVSe3 | # generated using pymatgen
data_BaVSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02663216
_cell_length_b 7.02663216
_cell_length_c 6.02202300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000151
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaVSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02663216
_cell_length_b 7.02663216
_cell_length_c 6.02202300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.516517250000001,
2.028413953672377,
3.5133161334577796
],
[
1.5055057500000009,
4.056827907344754,
1.0691555785245803e-7
],
[
3.0110115,
0,
1.8437127978354354e-16
],
[
0,
0,
0
],
[
4.5165172500000015,
5.071629209469368,
1.75768757527155... | [
[
6.022023,
0,
3.6874255956708707e-16
],
[
2.3297766514490164e-15,
6.08524186101713,
-3.5133159196266632
],
[
0,
0,
7.02663216
]
] | [
56,
56,
23,
23,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.479539 | 0 | 0.03775 | 194 | 194 | [
"Ba",
"Se",
"V"
] |
mp-1178547 | mp-1178547 | AlRhO3 | # generated using pymatgen
data_AlRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15143991
_cell_length_b 3.15143991
_cell_length_c 11.88515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15143991
_cell_length_b 3.15143991
_cell_length_c 11.88515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5757199976324268,
0.9097423319821003,
8.91386625
],
[
-5.338055924089562e-16,
1.8194846639642004,
2.9712887500000003
],
[
0,
0,
0
],
[
0,
0,
5.9425775
],
[
1.5757199976324268,
0.9097423319821003,
10.86098742334
],
[
0,
0,
... | [
[
3.151439995264855,
0,
8.9273029383883e-16
],
[
-1.5757199976324285,
2.7292269959463007,
1.9297003992433616e-16
],
[
0,
0,
11.885155
]
] | [
13,
13,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.223009 | 1.8111 | 0.038797 | 194 | 194 | [
"Al",
"O",
"Rh"
] |
mp-1227294 | mp-1227294 | BeCo2Si | # generated using pymatgen
data_BeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71487100
_cell_length_b 2.71487100
_cell_length_c 5.24590200
_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_BeCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71487100
_cell_length_b 2.71487100
_cell_length_c 5.24590200
_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
],
[
1.3574355,
1.3574355,
1.2851882850780003
],
[
1.3574355,
1.3574355,
3.960713714922
],
[
0,
0,
2.622951
]
] | [
[
2.714871,
0,
1.662379040123987e-16
],
[
-1.662379040123987e-16,
2.714871,
1.662379040123987e-16
],
[
0,
0,
5.245902
]
] | [
4,
27,
27,
14
] | [
1,
1,
1
] | -0.500429 | 0 | 0.079306 | 123 | 123 | [
"Be",
"Co",
"Si"
] |
mp-17193 | mp-17193 | Ca3GeO | # generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70931099
_cell_length_b 6.70931099
_cell_length_c 6.70931099
_cell_angle_alpha 120.08130561
_cell_angle_beta 119.80216168
_cell_angle_gamma 90.10111965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70106400
_cell_length_b 6.72936400
_cell_length_c 9.48002200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.926017028211148,
1.2503711949494023,
8.227167963556226
],
[
5.727699056383689,
4.237034317814473,
6.836335904762341
],
[
2.023183285814699,
1.2503711949494023,
6.553961175669388
],
[
2.8248653139872406,
4.237034317814473,
5.163129116875502
],
[
... | [
[
5.805667484792896,
0,
3.346413575773678
],
[
1.9452148574054924,
5.487405512763876,
3.334572514963854
],
[
0,
0,
6.709310989694196
]
] | [
20,
20,
20,
20,
20,
20,
32,
32,
8,
8
] | [
1,
1,
1
] | -1.70457 | 0.246 | 0.00008 | 74 | 74 | [
"Ca",
"Ge",
"O"
] |
mp-1101327 | mp-1101327 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750200
_cell_length_b 5.82405200
_cell_length_c 5.82408200
_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_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00750200
_cell_length_b 5.82405200
_cell_length_c 5.82408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0037509999999994,
4.454473755732,
3.021656047322
],
[
2.003751,
1.369578244268,
0.10961504732200021
],
[
-2.61386655436213e-16,
4.26876803366,
0.10058189614000027
],
[
-9.523367655717403e-17,
1.5552839663399998,
3.01262289614
],
[
-1.7417301352... | [
[
4.007502,
0,
2.453887248438308e-16
],
[
-3.56620331993387e-16,
5.824052,
3.56620331993387e-16
],
[
0,
0,
5.824082
]
] | [
38,
38,
73,
73,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.750185 | 1.2223 | 0 | 26 | 26 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-1105923 | mp-1105923 | Ho2Si4Mo3 | # generated using pymatgen
data_Ho2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93224900
_cell_length_b 6.74959200
_cell_length_c 6.87071470
_cell_angle_alpha 71.02795507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74959200
_cell_length_b 6.93224900
_cell_length_c 6.87071470
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97204493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.361142275718222,
1.2396085356302589,
2.2920025546210008
],
[
4.529529725677197,
5.257870462132953,
5.758127054621001
],
[
1.154733725677197,
5.257870462132953,
4.640246445379
],
[
-0.01365372428177755,
1.239608535630259,
1.174121945379001
],
[
... | [
[
6.749592,
0,
4.1329331191752907e-16
],
[
-2.2337159986045805,
6.497478997763212,
4.2070993826048336e-16
],
[
0,
0,
6.932249
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.649642 | 0 | 0 | 14 | 14 | [
"Ho",
"Mo",
"Si"
] |
mp-30872 | mp-30872 | ThSn2 | # generated using pymatgen
data_ThSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70727660
_cell_length_b 8.70727660
_cell_length_c 4.46554100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.60238245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56555800
_cell_length_b 16.80542601
_cell_length_c 4.46554100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11638525,
0.4515922139872679,
1.6622720668769786
],
[
3.3491557500000004,
3.954271451521015,
5.848056231530589
],
[
1.1163852500000002,
1.9325043268289088,
7.113382078144426
],
[
3.3491557500000004,
2.4733593386793746,
0.39694622026314186
],
[
... | [
[
4.465541,
0,
2.7343552460556356e-16
],
[
7.085169151891198e-16,
4.405863665508283,
-1.1969483015924327
],
[
0,
0,
8.7072766
]
] | [
90,
90,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.537583 | 0 | 0 | 63 | 63 | [
"Th",
"Sn"
] |
mp-1189894 | mp-1189894 | Y2MnCoO6 | # generated using pymatgen
data_Y2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30081274
_cell_length_b 5.65136601
_cell_length_c 7.57779703
_cell_angle_alpha 89.99468111
_cell_angle_beta 89.72724679
_cell_angle_gamma 90.00187567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30081274
_cell_length_b 5.65136601
_cell_length_c 9.22708977
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.79027508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.10865759849881368,
0.40301586231274567,
5.6841685589397635
],
[
2.7590903542032192,
2.4229327431575265,
1.90757829248557
],
[
5.192282584809033,
5.248350120225441,
1.918345534400126
],
[
2.541855129857304,
3.2284332393806596,
5.694928248291403
],
[... | [
[
5.300752677124162,
0,
0.025234113959981572
],
[
0.0001875061836842671,
5.651365982538186,
-0.0005246284171219059
],
[
0,
0,
7.57779703
]
] | [
39,
39,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.845653 | 0 | 0 | 14 | 14 | [
"Co",
"Mn",
"O",
"Y"
] |
mp-1079037 | mp-1079037 | LaSi2Ni | # generated using pymatgen
data_LaSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57350995
_cell_length_b 8.57350995
_cell_length_c 4.10152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.37419908
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23903800
_cell_length_b 16.61477801
_cell_length_c 4.10152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0253812499999995,
0.4421638172861683,
1.7330473713846357
],
[
3.0761437500000004,
3.665294842675075,
5.792499533622229
],
[
1.0253812499999997,
1.8850935072372526,
7.38856554926427
],
[
3.0761437500000004,
2.2223651527239903,
0.13698135574259326
],
... | [
[
4.101525,
0,
2.511459731436424e-16
],
[
6.605297303694121e-16,
4.107458659961243,
-1.0479630449931365
],
[
0,
0,
8.57350995
]
] | [
57,
57,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.817943 | 0 | 0 | 63 | 63 | [
"La",
"Ni",
"Si"
] |
mp-1222876 | mp-1222876 | LaYTi2O6 | # generated using pymatgen
data_LaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47837700
_cell_length_b 5.71097600
_cell_length_c 7.82325800
_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_LaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47837700
_cell_length_b 5.71097600
_cell_length_c 7.82325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2904810077429998,
2.545456245888,
3.9116290000000005
],
[
4.187895992257,
5.400944245888,
3.9116290000000005
],
[
1.4434975557299998,
3.2492712171519997,
2.873492128424297e-16
],
[
4.0348794442700004,
0.393783217152,
2.7117737764069253e-16
],
[
... | [
[
5.478377,
0,
3.3545384287862395e-16
],
[
-3.496964239203677e-16,
5.710976,
3.496964239203677e-16
],
[
0,
0,
7.823258
]
] | [
57,
57,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.612498 | 0 | 0.054699 | 26 | 26 | [
"La",
"O",
"Ti",
"Y"
] |
mp-510436 | mp-510436 | InPd3 | # generated using pymatgen
data_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08719700
_cell_length_b 4.08719700
_cell_length_c 3.96729700
_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_InPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08719700
_cell_length_b 4.08719700
_cell_length_c 3.96729700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
0
],
[
3.967297,
2.0435985,
2.0435985
],
[
1.9836484999999997,
2.0435984999999994,
2.46597757396289e-16
],
[
1.9836484999999997,
4.087197,
2.0435985
]
] | [
[
3.967297,
0,
2.4292687861584484e-16
],
[
-2.5026863617673323e-16,
4.087197,
2.5026863617673323e-16
],
[
0,
0,
4.087197
]
] | [
49,
46,
46,
46
] | [
1,
1,
1
] | -0.434252 | 0 | 0.024878 | 123 | 123 | [
"In",
"Pd"
] |
mp-1185608 | mp-1185608 | LaGd3 | # generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29348575
_cell_length_b 6.29348575
_cell_length_c 6.29348575
_cell_angle_alpha 131.78705300
_cell_angle_beta 131.78705300
_cell_angle_gamma 70.56556216
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14094200
_cell_length_b 5.14094200
_cell_length_c 10.27488600
_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
],
[
3.284552855910962,
1.1493929698770566,
1.047011560822214
],
[
0.4684909988698519,
3.4481835072030496,
1.047007361489039
],
[
1.87652099040653,
2.2987813421822345,
4.193743948650955
]
] | [
[
4.692590353546614,
0,
-2.099733413978027
],
[
-0.9395408666345801,
4.597571879508227,
-2.099733413710721
],
[
0,
0,
6.29348575
]
] | [
57,
64,
64,
64
] | [
1,
1,
1
] | 0.031244 | 0 | 0.031244 | 139 | 139 | [
"Gd",
"La"
] |
mp-1183885 | mp-1183885 | Eu2CdGe | # generated using pymatgen
data_Eu2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43694121
_cell_length_b 5.43694121
_cell_length_c 5.43694121
_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_Eu2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68899600
_cell_length_b 7.68899600
_cell_length_c 7.68899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.708529206742503,
3.3294329315025397,
8.155411814999997
],
[
1.5695097355808338,
1.1098109771675124,
2.7184706049999985
],
[
3.1390194711616686,
2.219621954335026,
5.436941209999998
],
[
0,
0,
0
]
] | [
[
4.7085292067425035,
0,
2.718470604999999
],
[
1.5695097355808336,
4.439243908670053,
2.718470604999999
],
[
0,
0,
5.436941209999999
]
] | [
63,
63,
48,
32
] | [
1,
1,
1
] | -0.492252 | 0 | 0.026026 | 225 | 225 | [
"Cd",
"Eu",
"Ge"
] |
mp-989646 | mp-989646 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88798800
_cell_length_b 5.86834800
_cell_length_c 8.03688932
_cell_angle_alpha 70.69538916
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86834800
_cell_length_b 3.88798800
_cell_length_c 8.03688932
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.30461084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9159909999999996,
4.1889605203486315,
5.074945482884797
],
[
0.9719969999999999,
1.3494358024449886,
1.0219246565991682
],
[
2.9159909999999996,
4.747546558276628,
1.0005576292236917
],
[
0.971997,
0.7908497645169921,
5.096312510260273
],
[
2.9... | [
[
3.887988,
0,
2.38070602966166e-16
],
[
-3.391289664559339e-16,
5.53839632279362,
-1.940019180516035
],
[
0,
0,
8.03688932
]
] | [
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.206289 | 1.7118 | 0.016087 | 11 | 11 | [
"La",
"N",
"W"
] |
mp-1228798 | mp-1228798 | CsTaTe3 | # generated using pymatgen
data_CsTaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40097900
_cell_length_b 8.31981992
_cell_length_c 8.31981992
_cell_angle_alpha 120.00012659
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTaTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31981196
_cell_length_b 8.31981196
_cell_length_c 6.40097900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.594055003307,
2.4017220715526655,
4.159915266397672
],
[
4.794544503306999,
4.803444143105332,
0.000010612795341048793
],
[
3.3921348112599996,
7.2051518043255705,
4.159900919701415
],
[
0.19164531126000003,
0.00001441033242853843,
0.000024959491597956... | [
[
6.400979,
0,
3.919469221879713e-16
],
[
-4.4118918710527843e-16,
7.205166214657998,
-4.159894040806989
],
[
0,
0,
8.31981992
]
] | [
55,
55,
73,
73,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.846694 | 0 | 0 | 186 | 186 | [
"Cs",
"Ta",
"Te"
] |
mp-1223163 | mp-1223163 | La4ZnCu(RhO6)2 | # generated using pymatgen
data_La4ZnCu(RhO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59626900
_cell_length_b 5.68506730
_cell_length_c 7.94369442
_cell_angle_alpha 90.25163288
_cell_angle_beta 90.03850159
_cell_angle_gamma 90.05157064
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_La4ZnCu(RhO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59626900
_cell_length_b 5.68506730
_cell_length_c 7.94369442
_cell_angle_alpha 90.25163288
_cell_angle_beta 90.03850159
_cell_angle_gamma 90.05157064
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.544564958652194,
2.5544910930314177,
5.971962012456249
],
[
2.8534615893813284,
5.401066637806886,
5.99319280359124
],
[
0.05683655706442593,
3.1305190619775463,
1.9929395545780735
],
[
2.7479399263352913,
0.2839435172020777,
1.9717087634430817
],
... | [
[
5.5962677364843225,
0,
-0.0037605778328342237
],
[
0.00513377923229732,
5.685010155008964,
0.02496772486715565
],
[
0,
0,
7.94369442
]
] | [
57,
57,
57,
57,
30,
29,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.575613 | 0 | 0.007483 | 2 | 2 | [
"Cu",
"La",
"O",
"Rh",
"Zn"
] |
mp-1207556 | mp-1207556 | YbGa2Cu3 | # generated using pymatgen
data_YbGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23288222
_cell_length_b 5.23288222
_cell_length_c 4.03764100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbGa2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23288222
_cell_length_b 5.23288222
_cell_length_c 4.03764100
_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
],
[
4.037641000000001,
3.021205874025624,
1.4606207404803805e-7
],
[
4.037641000000001,
1.510602937012812,
2.6164411830310366
],
[
2.018820500000001,
2.2659044055192177,
1.3082206645465553
],
[
2.0188205,
1.333072512847117e-17,
2... | [
[
4.037641,
0,
2.472342063378059e-16
],
[
1.7350341363463108e-15,
4.531808811038435,
-2.616440890906888
],
[
0,
0,
5.23288222
]
] | [
70,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.316459 | 0 | 0.006041 | 191 | 191 | [
"Cu",
"Ga",
"Yb"
] |
mp-18914 | mp-18914 | K2MoO4 | # generated using pymatgen
data_K2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00883594
_cell_length_b 7.00883594
_cell_length_c 7.67005954
_cell_angle_alpha 66.99843134
_cell_angle_beta 66.99843134
_cell_angle_gamma 52.77417278
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55719800
_cell_length_b 6.22992000
_cell_length_c 7.67005954
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.86190074
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3312551933459237e-15,
5.541275202407187,
3.182975254260287
],
[
3.1149600010726335,
0.10850977018357731,
1.748337274962554
],
[
3.1149600010726326,
3.878984168201587,
0.044170636676725245
],
[
2.8242748300368877e-16,
1.7708008043891799,
4.887141892546... | [
[
6.229920002145267,
0,
3.8147257947856367e-16
],
[
-3.114960001072635,
5.649784972590766,
-2.7387470107771583
],
[
0,
0,
7.67005954
]
] | [
19,
19,
19,
19,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.210228 | 4.3678 | 0 | 12 | 12 | [
"K",
"Mo",
"O"
] |
mp-562779 | mp-562779 | ErCoO3 | # generated using pymatgen
data_ErCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12502200
_cell_length_b 5.48015200
_cell_length_c 7.36263700
_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_ErCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12502200
_cell_length_b 5.48015200
_cell_length_c 7.36263700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11168960444599971,
5.062246568784,
5.5219777500000005
],
[
2.450821395554,
2.322170568784,
5.5219777500000005
],
[
2.674200604446,
3.1579814312160006,
1.8406592500000005
],
[
5.013332395554,
0.41790543121600005,
1.8406592500000003
],
[
2.562511... | [
[
5.125022,
0,
3.1381708939298837e-16
],
[
-3.355625302820483e-16,
5.480152,
3.355625302820483e-16
],
[
0,
0,
7.362637
]
] | [
68,
68,
68,
68,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.658147 | 1.4581 | 0 | 62 | 62 | [
"Co",
"Er",
"O"
] |
mp-4886 | mp-4886 | NdCuO2 | # generated using pymatgen
data_NdCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12237451
_cell_length_b 6.12237451
_cell_length_c 6.12237405
_cell_angle_alpha 35.74602278
_cell_angle_beta 35.74602278
_cell_angle_gamma 35.74602621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75801576
_cell_length_b 3.75801576
_cell_length_c 17.17507393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5895057442375746,
1.5988172526297935,
4.214552927594213
],
[
0,
0,
0
],
[
4.629756604076406,
2.858512575438787,
4.0100004428170735
],
[
0.5492548843987435,
0.33912192982080025,
4.419105412371354
]
] | [
[
3.5766503423891827,
0,
1.153365902594215
],
[
1.602361146085967,
3.197634505259587,
1.153365902594215
],
[
0,
0,
6.12237405
]
] | [
60,
29,
8,
8
] | [
1,
1,
1
] | -2.610791 | 2.6131 | 0 | 166 | 166 | [
"Cu",
"Nd",
"O"
] |
mp-1206356 | mp-1206356 | Y2GaCo2 | # generated using pymatgen
data_Y2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05303700
_cell_length_b 5.45152400
_cell_length_c 5.39362584
_cell_angle_alpha 120.35573605
_cell_angle_beta 112.06911712
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y2GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05303700
_cell_length_b 5.45152400
_cell_length_c 8.37965201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1036911472601894,
1.3407742727270446,
2.671347258134907
],
[
3.7693537370901526,
3.2288372030766737,
6.883707513677311
],
[
0,
0,
0
],
[
2.1975894896668313,
1.307311007889734,
5.366859658601657
],
[
2.6754553946835107,
3.262300467913984,
... | [
[
3.75607644635556,
0,
1.522825877276187
],
[
1.1169684379947813,
4.569611475803718,
2.638603431767371
],
[
0,
0,
5.393625462768659
]
] | [
39,
39,
31,
27,
27
] | [
1,
1,
1
] | -0.401395 | 0 | 0 | 71 | 71 | [
"Co",
"Ga",
"Y"
] |
mp-419 | mp-419 | YbB6 | # generated using pymatgen
data_YbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12837100
_cell_length_b 4.12837100
_cell_length_c 4.12837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12837100
_cell_length_b 4.12837100
_cell_length_c 4.12837100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
0,
0,
0
],
[
3.2967313039049997,
2.0641855,
2.0641855000000002
],
[
0.8316396960949999,
2.0641855,
2.0641855
],
[
2.0641855,
2.0641855,
3.296731303905
],
[
2.0641855,
2.0641855,
0.8316396960950002
],
[
2.0641855,
0.83163969609... | [
[
4.128371,
0,
2.5278981654213787e-16
],
[
-2.5278981654213787e-16,
4.128371,
2.5278981654213787e-16
],
[
0,
0,
4.128371
]
] | [
70,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.460376 | 0.1059 | 0 | 221 | 221 | [
"Yb",
"B"
] |
mp-1205742 | mp-1205742 | Tl3CrF6 | # generated using pymatgen
data_Tl3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46811079
_cell_length_b 6.46811079
_cell_length_c 6.46811079
_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_Tl3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14729000
_cell_length_b 9.14729000
_cell_length_c 9.14729000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.601548258632234,
3.960892758822549,
9.702166185000001
],
[
1.8671827528774134,
1.3202975862741824,
3.2340553950000017
],
[
3.7343655057548233,
2.6405951725483656,
6.468110790000001
],
[
0,
0,
0
],
[
2.66576934755207,
4.151818352178486,
... | [
[
5.601548258632233,
0,
3.2340553950000004
],
[
1.8671827528774112,
5.281190345096732,
3.2340553950000004
],
[
0,
0,
6.468110789999999
]
] | [
81,
81,
81,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.451273 | 3.4202 | 0 | 225 | 225 | [
"Cr",
"F",
"Tl"
] |
mp-19 | mp-19 | Te | # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51237442
_cell_length_b 4.51237442
_cell_length_c 5.95989900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000615
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
... | # generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51237442
_cell_length_b 4.51237442
_cell_length_c 5.95989900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
... | [
[
1.649385506548195,
2.8568198526918938,
3.9732660000000015
],
[
-0.6068014937229158,
1.0510111475022021,
1.9866330000000003
],
[
1.2136029874458305,
1.2518423180384953e-16,
3.4378574658380747e-16
]
] | [
[
4.5123740005422235,
0,
1.2782515210403696e-15
],
[
-2.256187000271113,
3.9078310001940957,
2.763032445003698e-16
],
[
0,
0,
5.959899
]
] | [
52,
52,
52
] | [
1,
1,
1
] | 0 | 0.5752 | 0 | 152 | 152 | [
"Te"
] |
mvc-8385 | mvc-8385 | CaCu3(MoO3)4 | # generated using pymatgen
data_CaCu3(MoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64394174
_cell_length_b 6.64823934
_cell_length_c 6.67614229
_cell_angle_alpha 109.56256668
_cell_angle_beta 109.53785085
_cell_angle_gamma 109.39010147
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_CaCu3(MoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68339811
_cell_length_b 7.68339811
_cell_length_c 7.68339811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.153728451280887,
5.443135374887125,
2.235410673870259
],
[
0.020176560411511515,
5.443140818027942,
0.014183707820402942
],
[
1.5768626891402961,
2.721575852154789,
-2.206402125929641
],
[
4.710414580009672,
2.7215704090139714,
0.014824840120215378
]... | [
[
6.267097555006853,
0,
-2.2057765255214186
],
[
-3.11336594999436,
5.443140818027943,
-2.2070499051954133
],
[
0,
0,
6.648239340000001
]
] | [
20,
29,
29,
29,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833024 | 0.1606 | 0.059493 | 204 | 204 | [
"Ca",
"Cu",
"Mo",
"O"
] |
mp-1183618 | mp-1183618 | CaGdCd2 | # generated using pymatgen
data_CaGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38717362
_cell_length_b 5.38717362
_cell_length_c 5.38717362
_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_CaGdCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61861400
_cell_length_b 7.61861400
_cell_length_c 7.61861400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1102861396782506,
2.19930442079702,
5.38717362
],
[
0,
0,
0
],
[
1.555143069839125,
1.0996522103985094,
2.69358681
],
[
4.665429209517376,
3.298956631195531,
8.08076043
]
] | [
[
4.665429209517376,
0,
2.6935868100000007
],
[
1.5551430698391255,
4.398608841594041,
2.6935868100000007
],
[
0,
0,
5.3871736199999996
]
] | [
20,
64,
48,
48
] | [
1,
1,
1
] | -0.34596 | 0 | 0.003637 | 225 | 225 | [
"Ca",
"Cd",
"Gd"
] |
mp-1219964 | mp-1219964 | Pr2MgNi9 | # generated using pymatgen
data_Pr2MgNi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99245984
_cell_length_b 4.99245900
_cell_length_c 8.55407897
_cell_angle_alpha 90.00000000
_cell_angle_beta 73.03320206
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr2MgNi9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99245942
_cell_length_b 4.99245942
_cell_length_c 24.16146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.03112116264573642,
0.019083866895061564,
8.45207486325472
],
[
5.947232749263753,
3.646916749266141,
6.169322358558432
],
[
0.9637635517728934,
0.5909912669302311,
5.395204691062392
],
[
3.9811768457402144,
3.9104009409713982,
4.0592765992862345
],
... | [
[
4.775157610947331,
0,
1.4568871051695647
],
[
2.165333612455164,
4.255991725036051,
1.4568871051695647
],
[
0,
0,
8.55407897
]
] | [
59,
59,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.280409 | 0 | 0.005747 | 160 | 160 | [
"Mg",
"Ni",
"Pr"
] |
mp-997003 | mp-997003 | LaAuO2 | # generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90178035
_cell_length_b 3.90178035
_cell_length_c 12.05248300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000587
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90178035
_cell_length_b 3.90178035
_cell_length_c 12.05248300
_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,
0,
6.0262415
],
[
-1.8174350207297276e-18,
2.252694002014727,
3.0131207500000006
],
[
1.9508900019072302,
1.1263470010073635,
9.039362250000002
],
[
-1.8174350207297276e-18,
2.252694002014727,
5.047158043495001
],
[
... | [
[
3.90178000381446,
0,
1.1052843190837951e-15
],
[
-1.950890001907229,
3.3790410030220905,
2.38915140830177e-16
],
[
0,
0,
12.052483
]
] | [
57,
57,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563249 | 2.8968 | 0.019583 | 194 | 194 | [
"Au",
"La",
"O"
] |
mp-1211662 | mp-1211662 | K3TbF6 | # generated using pymatgen
data_K3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64779100
_cell_length_b 6.43453400
_cell_length_c 11.15111530
_cell_angle_alpha 55.19331574
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43453400
_cell_length_b 6.64779100
_cell_length_c 11.15111530
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.80668426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2171746559233934,
3.3238955,
0.02437586046064736
],
[
-1.0129642996437615e-48,
1.6542962433724186e-32,
4.578124902926397
],
[
3.134557610759281,
0.324565099993,
2.2773959655781764
],
[
3.2997917010875053,
6.323225900007,
6.92760556119591
],
[
0... | [
[
6.434349311846787,
0,
0.048751720921294185
],
[
-4.070597984775291e-16,
6.647791,
4.070597984775291e-16
],
[
0,
0,
9.156249805852793
]
] | [
19,
19,
19,
19,
19,
19,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.599355 | 6.6915 | 0.002643 | 14 | 14 | [
"F",
"K",
"Tb"
] |
mp-607111 | mp-607111 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51826400
_cell_length_b 5.51826400
_cell_length_c 7.94835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51826400
_cell_length_b 5.51826400
_cell_length_c 7.94835400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
2.759132,
0,
1.9240262593640003
],
[
-1.6894810861125175e-16,
2.759132,
1.9240262593640003
],
[
2.759132,
0,
6.024327740636
],
[
-1.6894810861125175e-16,
2.759132,
6.024327740636
],
[
1.5349713507680003,
1.224160649232,
1.6894810861125175... | [
[
5.518264,
0,
3.378962172225035e-16
],
[
-3.378962172225035e-16,
5.518264,
3.378962172225035e-16
],
[
0,
0,
7.948354
]
] | [
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.692685 | 0 | 0 | 127 | 127 | [
"Al",
"Pt"
] |
mp-1104614 | mp-1104614 | CaFeSeO | # generated using pymatgen
data_CaFeSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93730300
_cell_length_b 6.03420100
_cell_length_c 13.49444400
_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_CaFeSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93730300
_cell_length_b 6.03420100
_cell_length_c 13.49444400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.95297725,
1.5152723499140002,
1.1008227637440002
],
[
2.9529772499999996,
4.532372849914,
5.646399236256
],
[
0.9843257499999998,
4.518928650086001,
12.393621236256001
],
[
0.9843257499999999,
1.501828150086,
7.848044763743999
],
[
2.95297725,
... | [
[
3.937303,
0,
2.4109027581116357e-16
],
[
-3.694882470030879e-16,
6.034201,
3.694882470030879e-16
],
[
0,
0,
13.494444
]
] | [
20,
20,
20,
20,
26,
26,
26,
26,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.8812 | 1.9166 | 0.025764 | 62 | 62 | [
"Ca",
"Fe",
"O",
"Se"
] |
mp-1102787 | mp-1102787 | LuCoSi | # generated using pymatgen
data_LuCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10328100
_cell_length_b 6.69650300
_cell_length_c 6.95861900
_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_LuCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10328100
_cell_length_b 6.69650300
_cell_length_c 6.95861900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.07746075,
3.439109652704,
5.617985380698
],
[
3.07746075,
0.090858152704,
4.819943119302
],
[
1.0258202499999998,
3.257393347296,
1.340633619302
],
[
1.0258202499999995,
6.605644847295999,
2.1386758806980004
],
[
3.07746075,
2.359586493583,... | [
[
4.103281,
0,
2.512534971326075e-16
],
[
-4.100425482215324e-16,
6.696503,
4.100425482215324e-16
],
[
0,
0,
6.958619
]
] | [
71,
71,
71,
71,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.753381 | 0 | 0 | 62 | 62 | [
"Co",
"Lu",
"Si"
] |
mp-1223135 | mp-1223135 | La3NdCr4O12 | # generated using pymatgen
data_La3NdCr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87286100
_cell_length_b 5.57383800
_cell_length_c 5.57505341
_cell_angle_alpha 89.93658984
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La3NdCr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57383800
_cell_length_b 7.87286100
_cell_length_c 5.57505341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06341016
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.047073435886762556,
5.411210426504599,
7.872861
],
[
2.829401017938118,
2.9446745071713636,
3.9364305000000006
],
[
5.528347912386443,
0.16439707427557831,
3.9364305000000006
],
[
2.7306169678435417,
2.5830321640450675,
7.872861
],
[
5.57566520... | [
[
5.573838,
0,
3.4129914328329426e-16
],
[
0.00616999994721119,
5.5750499957806,
3.413735656816018e-16
],
[
0,
0,
7.872861
]
] | [
57,
57,
57,
60,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.174904 | 2.4105 | 0.008024 | 6 | 6 | [
"Cr",
"La",
"Nd",
"O"
] |
mp-1757 | mp-1757 | DyFe2 | # generated using pymatgen
data_DyFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13673479
_cell_length_b 5.13673479
_cell_length_c 5.13673479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26444001
_cell_length_b 7.26444001
_cell_length_c 7.26444001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
4.448542820643324,
3.145594794875626,
7.705102185000001
],
[
4.448542820643324,
1.5727973974378138,
5.136734790000001
],
[
2.224271410321662,
1.5727973974378138,
6.420918487500002
],
[
2.224271410321662,
1.5727973974378138,
3... | [
[
4.448542820643324,
0,
2.5683673950000006
],
[
1.4828476068811072,
4.194126393167501,
2.5683673950000006
],
[
0,
0,
5.13673479
]
] | [
66,
66,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.078812 | 0 | 0 | 227 | 227 | [
"Dy",
"Fe"
] |
mp-1223340 | mp-1223340 | La2CuTe4 | # generated using pymatgen
data_La2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55255900
_cell_length_b 6.53895500
_cell_length_c 7.74718312
_cell_angle_alpha 89.77240438
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53895500
_cell_length_b 8.55255900
_cell_length_c 7.74718312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22759562
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2713482441700763,
1.76315974845941,
0.4816630177620003
],
[
0.054343967852804834,
5.910937877833738,
8.047667231994
],
[
6.515385031967381,
1.8361841204149014,
3.771387731994001
],
[
3.29838075565011,
5.983962249789229,
4.757942517762
],
[
4.48... | [
[
6.538955,
0,
4.00395515525929e-16
],
[
0.03077399982018628,
7.747121998248639,
4.743781505158202e-16
],
[
0,
0,
8.552559
]
] | [
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57,
57,
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29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.403489 | 0 | 0.038803 | 4 | 4 | [
"Cu",
"La",
"Te"
] |
mp-1078733 | mp-1078733 | YbAlNi | # generated using pymatgen
data_YbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74286355
_cell_length_b 6.74286355
_cell_length_c 4.12098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74286355
_cell_length_b 6.74286355
_cell_length_c 4.12098600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0604930000000015,
3.3977431007416237,
-1.96168806780233
],
[
2.060493000000001,
2.441748286717857,
1.4097437806127993
],
[
2.060493,
1.8340208410165095e-16,
3.9233756137488003
],
[
4.120986000000001,
1.3725490926568011,
-0.7924416583908498
],
[
... | [
[
4.120986,
0,
2.5233761571155274e-16
],
[
2.2356893943680873e-15,
5.839491387459481,
-3.371432223440732
],
[
0,
0,
6.74286355
]
] | [
70,
70,
70,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.437409 | 0 | 0.048544 | 189 | 189 | [
"Al",
"Ni",
"Yb"
] |
mp-1187200 | mp-1187200 | Ta2TcRu | # generated using pymatgen
data_Ta2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50267779
_cell_length_b 4.50267779
_cell_length_c 4.50267779
_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_Ta2TcRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36774800
_cell_length_b 6.36774800
_cell_length_c 6.36774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.899433351195973,
2.7573157654156573,
6.754016684999999
],
[
1.2998111170653244,
0.9191052551385522,
2.2513388950000004
],
[
0,
0,
0
],
[
2.5996222341306483,
1.8382105102771054,
4.50267779
]
] | [
[
3.8994333511959742,
0,
2.2513388949999995
],
[
1.2998111170653235,
3.676421020554209,
2.251338895
],
[
0,
0,
4.502677789999999
]
] | [
73,
73,
43,
44
] | [
1,
1,
1
] | -0.412744 | 0 | 0 | 225 | 225 | [
"Ru",
"Ta",
"Tc"
] |
mp-1003322 | mp-1003322 | CaMnO2 | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73752724
_cell_length_b 6.55209351
_cell_length_c 5.75725286
_cell_angle_alpha 90.00578952
_cell_angle_beta 69.53540403
_cell_angle_gamma 89.99417719
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27746258
_cell_length_b 4.72131641
_cell_length_c 6.55209351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.61891631486975,
2.525857092398999,
5.796020186144609
],
[
0.7437007381389514,
5.222814195108045,
5.7959867560488005
],
[
3.612390151951209,
5.222690135329439,
4.034132037901779
],
[
1.7500707678837264,
2.5257384265238105,
4.033575827039739
],
[
... | [
[
5.737527210371153,
0,
0.0005830888629974109
],
[
-2.0128999172906097,
5.393903417611256,
0.0005817484429852835
],
[
0,
0,
6.55209351
]
] | [
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.62543 | 2.1349 | 0.017179 | 59 | 59 | [
"Ca",
"Mn",
"O"
] |
mp-1103826 | mp-1103826 | Ta7Fe6 | # generated using pymatgen
data_Ta7Fe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93865912
_cell_length_b 4.93865900
_cell_length_c 9.45788625
_cell_angle_alpha 74.86543655
_cell_angle_beta 74.86543747
_cell_angle_gamma 59.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta7Fe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93865887
_cell_length_b 4.93865887
_cell_length_c 27.05352901
_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
],
[
1.1642251535773604,
0.7049652728369671,
5.153410803644874
],
[
5.812446787991496,
3.5195710410104124,
6.883313527818533
],
[
2.4249934934821518,
1.4683896791849547,
9.94984450521979
],
[
4.551678448086704,
2.756146634662424,
... | [
[
4.767363128331316,
0,
1.2894190633413374
],
[
2.2093088132375405,
4.22453631384738,
1.289419018122071
],
[
0,
0,
9.45788625
]
] | [
73,
73,
73,
73,
73,
73,
73,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.182676 | 0 | 0 | 166 | 166 | [
"Fe",
"Ta"
] |
mp-1189283 | mp-1189283 | Rb2Zn3S4 | # generated using pymatgen
data_Rb2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83121700
_cell_length_b 9.32553208
_cell_length_c 9.32553208
_cell_angle_alpha 73.84685698
_cell_angle_beta 71.78111575
_cell_angle_gamma 71.78111575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83121700
_cell_length_b 11.20457400
_cell_length_c 13.72285001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.910102159373787,
3.285576786297901,
8.117462458648255
],
[
2.844327417559713,
5.393475596648974,
5.625603943691476
],
[
6.183450307273205,
7.625102977771338,
4.806404699094641
],
[
1.5709792696602962,
1.0539494051755367,
8.93666170324509
],
[
5... | [
[
5.538892591388609,
0,
1.8231183620789357
],
[
2.215536985544891,
8.679052382946875,
2.594415960260796
],
[
0,
0,
9.32553208
]
] | [
37,
37,
37,
37,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.182091 | 2.5902 | 0 | 72 | 72 | [
"Rb",
"S",
"Zn"
] |
mp-1279364 | mp-1279364 | MgFeO3 | # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99287417
_cell_length_b 5.40624239
_cell_length_c 7.77101314
_cell_angle_alpha 84.32479157
_cell_angle_beta 93.06461285
_cell_angle_gamma 90.65209114
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99287417
_cell_length_b 5.06709015
_cell_length_c 5.43348252
_cell_angle_alpha 61.85878845
_cell_angle_beta 65.44532134
_cell_angle_gamma 62.75781774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0011275926748135,
3.8521735354376476,
7.321339336339864
],
[
2.4918023685630772,
1.164525780540387,
3.036045234738262
],
[
0.01699323472049888,
1.5253760444641242,
1.2517906228420956
],
[
2.526997588598575,
4.217262957462849,
5.537929522557665
],
[... | [
[
4.985733761562647,
0,
0.2669294593475378
],
[
0.03299320250606568,
5.379642260741201,
0.5346189058278905
],
[
0,
0,
7.77101314
]
] | [
12,
12,
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.015817 | 0.6024 | 0.070341 | 2 | 2 | [
"Fe",
"Mg",
"O"
] |
mp-1025932 | mp-1025932 | Te2Mo2WS4 | # generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29870670
_cell_length_b 3.29870670
_cell_length_c 30.52455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001397
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29870670
_cell_length_b 3.29870670
_cell_length_c 30.52455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
18.015561836445
],
[
0,
0,
21.851552138739997
],
[
0,
0,
26.99585539289
],
[
1.6493530017283464,
0.9522546676362125,
19.933297528875
],
[
0,
0,
12.870098649204996
],
[
1.6493530017283464,
0.9522546676362125,
28.52528... | [
[
3.2987060034566924,
0,
9.3444735872444e-16
],
[
-1.6493530017283464,
2.8567640029086374,
2.019875300740464e-16
],
[
0,
0,
30.524555
]
] | [
52,
52,
42,
42,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.899806 | 0 | 0.070941 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1223137 | mp-1223137 | La3Sm(FeO3)4 | # generated using pymatgen
data_La3Sm(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91368500
_cell_length_b 5.55545300
_cell_length_c 5.66910472
_cell_angle_alpha 89.85675799
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Sm(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55545300
_cell_length_b 7.91368500
_cell_length_c 5.66910472
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14324201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.058670252936204634,
5.417215136948327,
3.3447302393773044e-16
],
[
2.83083792628019,
3.071511338454812,
3.9568425
],
[
5.50493356487483,
0.24739895682939836,
3.9568425
],
[
2.730782258661846,
2.5307484673722582,
3.2178890553210867e-16
],
[
2.79... | [
[
5.555453,
0,
3.4017338671317805e-16
],
[
0.014173000454392853,
5.669087003423426,
3.471325474689576e-16
],
[
0,
0,
7.913685
]
] | [
57,
57,
57,
62,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.816458 | 1.4348 | 0.024189 | 6 | 6 | [
"Fe",
"La",
"O",
"Sm"
] |
mp-1113438 | mp-1113438 | Rb2InAgBr6 | # generated using pymatgen
data_Rb2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87521369
_cell_length_b 7.87521369
_cell_length_c 7.87521369
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2InAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13723401
_cell_length_b 11.13723401
_cell_length_c 11.13723401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.273378371923662,
1.607521262990053,
3.9376068449999977
],
[
6.82013511577099,
4.822563788970165,
11.812820535000002
],
[
0,
0,
0
],
[
4.546756743847327,
3.215042525980109,
7.875213690000001
],
[
3.3859788406565925,
4.85663037957545,
5.8... | [
[
6.820135115770989,
0,
3.9376068450000012
],
[
2.273378371923663,
6.430085051960221,
3.937606845000001
],
[
0,
0,
7.87521369
]
] | [
37,
37,
49,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.438802 | 0.2283 | 0.030518 | 225 | 225 | [
"Ag",
"Br",
"In",
"Rb"
] |
mp-1183727 | mp-1183727 | CeMgCd2 | # generated using pymatgen
data_CeMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17898866
_cell_length_b 5.17898866
_cell_length_c 5.17898866
_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_CeMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32419600
_cell_length_b 7.32419600
_cell_length_c 7.32419600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9900904969810194,
2.114313266776733,
5.178988659999998
],
[
0,
0,
0
],
[
1.4950452484905095,
1.057156633388366,
2.5894943299999995
],
[
4.485135745471529,
3.171469900165099,
7.768482989999998
]
] | [
[
4.4851357454715295,
0,
2.5894943299999995
],
[
1.4950452484905088,
4.228626533553466,
2.589494329999999
],
[
0,
0,
5.178988659999999
]
] | [
58,
12,
48,
48
] | [
1,
1,
1
] | -0.229672 | 0 | 0 | 225 | 225 | [
"Cd",
"Ce",
"Mg"
] |
mp-676200 | mp-676200 | Eu(ErS2)2 | # generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27790159
_cell_length_b 7.27790159
_cell_length_c 7.27790159
_cell_angle_alpha 109.30173250
_cell_angle_beta 109.30173250
_cell_angle_gamma 109.81073129
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(ErS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42136600
_cell_length_b 8.42136600
_cell_length_c 8.36854800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8748080866434351,
4.452032178889903,
-1.2332918714062733
],
[
5.162417196244361,
2.9680214525932693,
-2.2252333309324968e-10
],
[
5.149978788548163,
1.4719249429416748,
3.656486283234952
],
[
0.8656386634355703,
0.012085783354960416,
2.4185858446900315... | [
[
6.868817707723107,
0,
-2.4056589239275112
],
[
-3.412801022957491,
5.936042905186538,
-2.466583742590024
],
[
0,
0,
7.277901590000001
]
] | [
63,
63,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.338505 | 0.466 | 0.065669 | 122 | 122 | [
"Er",
"Eu",
"S"
] |
mp-581716 | mp-581716 | Sr(InAu)3 | # generated using pymatgen
data_Sr(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64173500
_cell_length_b 7.94886300
_cell_length_c 9.25507400
_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_Sr(InAu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64173500
_cell_length_b 7.94886300
_cell_length_c 9.25507400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3208675,
0,
6.743348722214001
],
[
-2.433637407452707e-16,
3.9744315,
2.511725277786
],
[
-1.4792962326697577e-16,
2.415874085001,
8.190962611776001
],
[
2.3208675,
1.558557414999,
1.0641113882240003
],
[
-3.3879785822356565e-16,
5.53298891... | [
[
4.641735,
0,
2.8422429551201197e-16
],
[
-4.867274814905414e-16,
7.948863,
4.867274814905414e-16
],
[
0,
0,
9.255074
]
] | [
38,
38,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.471226 | 0 | 0 | 59 | 59 | [
"Au",
"In",
"Sr"
] |
mp-752592 | mp-752592 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56448200
_cell_length_b 5.46589674
_cell_length_c 7.52851136
_cell_angle_alpha 86.05482157
_cell_angle_beta 88.73389693
_cell_angle_gamma 88.04432555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56448200
_cell_length_b 5.46589674
_cell_length_c 7.52851136
_cell_angle_alpha 86.05482157
_cell_angle_beta 88.73389693
_cell_angle_gamma 88.04432555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3465079875541734,
2.703133007592877,
7.7515320471178795
],
[
2.49725889967772,
4.593830079740386,
5.420773529578928
],
[
2.3844938077273237,
0.9617286004997365,
2.6759900568862536
],
[
4.607016253368809,
1.778666260521999,
5.278903357199365
],
[
... | [
[
4.563367611326026,
0,
0.10085619576705267
],
[
0.17826505326111933,
5.4500297541112666,
0.3760643860169743
],
[
0,
0,
7.52851136
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] | [
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25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.941902 | 0 | 0.057677 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1102438 | mp-1102438 | SmRu2 | # generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30625197
_cell_length_b 5.30625197
_cell_length_c 9.12070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30625197
_cell_length_b 5.30625197
_cell_length_c 9.12070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6531259982336555,
1.5317829990869223,
5.177633261374002
],
[
-1.2340822438678342e-15,
3.063565998173845,
3.9430727386260003
],
[
-1.2340822438678342e-15,
3.063565998173845,
0.6172802613740022
],
[
2.6531259982336555,
1.5317829990869223,
8.5034257386260... | [
[
5.306251996467311,
0,
1.50313885433539e-15
],
[
-2.653125998233657,
4.595348997260768,
3.249142245264919e-16
],
[
0,
0,
9.120706
]
] | [
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.220214 | 0 | 0 | 194 | 194 | [
"Ru",
"Sm"
] |
mp-1206020 | mp-1206020 | K2Ce(CuS2)2 | # generated using pymatgen
data_K2Ce(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50343587
_cell_length_b 7.50343587
_cell_length_c 7.55380484
_cell_angle_alpha 70.80744022
_cell_angle_beta 70.80744022
_cell_angle_gamma 30.88058439
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Ce(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.46525000
_cell_length_b 3.99534000
_cell_length_c 7.55380484
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.94105117
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.736263560204681e-15,
1.8594546315738396,
3.5754825613417913
],
[
1.9976700004681476,
4.939531187190432,
1.5116126766428961
],
[
0,
0,
0
],
[
-7.925800655427335e-16,
4.361032679815054,
-1.4751088947415494
],
[
1.9976700004681478,
2.43795313... | [
[
3.995340000936296,
0,
2.446440171826009e-16
],
[
-1.997670000468148,
6.798985818764273,
-2.4667096020153116
],
[
0,
0,
7.55380484
]
] | [
19,
19,
58,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.41253 | 0.5706 | 0 | 12 | 12 | [
"Ce",
"Cu",
"K",
"S"
] |
mp-588 | mp-588 | GaF3 | # generated using pymatgen
data_GaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30939000
_cell_length_b 5.30939000
_cell_length_c 5.30938929
_cell_angle_alpha 57.28069735
_cell_angle_beta 57.28069735
_cell_angle_gamma 57.28070027
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | # generated using pymatgen
data_GaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08968771
_cell_length_b 5.08968771
_cell_length_c 13.26619075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0171293698402586,
2.091476347253463,
5.094232327392015
],
[
0,
0,
0
],
[
2.1214214431296856,
2.6813688850909125,
3.50103150687798
],
[
4.209701517356374,
3.5930601566694755,
4.986653846088023
],
[
1.8054289057256714,
3.137214520880194,
... | [
[
4.466942345991255,
0,
2.4395376823920154
],
[
1.5673163936892622,
4.182952694506925,
2.439537682392016
],
[
0,
0,
5.30938929
]
] | [
31,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.929444 | 4.8361 | 0 | 167 | 167 | [
"F",
"Ga"
] |
mp-754103 | mp-754103 | CaNiO3 | # generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19501615
_cell_length_b 5.19501615
_cell_length_c 4.78897200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000189
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19501615
_cell_length_b 5.19501615
_cell_length_c 4.78897200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5173802097000015,
2.999343915524766,
9.893852815523523e-8
],
[
1.1228942097000008,
1.499671957762383,
2.597508124469264
],
[
0.06955024035599977,
0,
4.25872396159521e-18
],
[
2.4640362403560006,
0,
1.5087870473675271e-16
],
[
1.2746136316320014... | [
[
4.788972,
0,
2.932399615503149e-16
],
[
1.7224791348442671e-15,
4.499015873287148,
-2.597507926592208
],
[
0,
0,
5.19501615
]
] | [
20,
20,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.752744 | 1.3106 | 0.07266 | 186 | 186 | [
"Ca",
"Ni",
"O"
] |
mp-510065 | mp-510065 | CsNdHgSe3 | # generated using pymatgen
data_CsNdHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47573609
_cell_length_b 8.47573609
_cell_length_c 11.41265500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.84600538
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsNdHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40936400
_cell_length_b 16.36795400
_cell_length_c 11.41265500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-9.631662298249073e-16,
4.196039583864966,
8.55949125
],
[
2.204682000116633,
3.9879374166947357,
2.8531637500000016
],
[
0,
0,
0
],
[
0,
0,
5.7063275
],
[
-1.6690519949383377e-15,
7.464916413336526,
2.853163750000001
],
[
2.20468... | [
[
4.409364000233269,
0,
1.249071162860514e-15
],
[
-2.204682000116636,
8.183977000559702,
5.189891536518101e-16
],
[
0,
0,
11.412655
]
] | [
55,
55,
60,
60,
80,
80,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.467347 | 1.3539 | 0 | 63 | 63 | [
"Cs",
"Hg",
"Nd",
"Se"
] |
mp-1189692 | mp-1189692 | Cr5Si3B | # generated using pymatgen
data_Cr5Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02039500
_cell_length_b 7.02039489
_cell_length_c 4.70745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr5Si3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02039494
_cell_length_b 7.02039494
_cell_length_c 4.70745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.353729000000001,
2.0266133647292928,
3.5101976483240636
],
[
2.3537290000000013,
4.053226729458584,
4.0664812813207773e-7
],
[
4.707458000000002,
4.053226729458584,
4.0664812813207773e-7
],
[
4.707458000000001,
2.0266133647292928,
3.5101976483240636
... | [
[
4.707458,
0,
2.8824866859103003e-16
],
[
2.3277085479088776e-15,
6.079840094187875,
-3.5101968350278066
],
[
0,
0,
7.0203948899999995
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14,
5,
5
] | [
1,
1,
1
] | -0.310608 | 0 | 0.058724 | 193 | 193 | [
"B",
"Cr",
"Si"
] |
mp-1188281 | mp-1188281 | Cs5Te3 | # generated using pymatgen
data_Cs5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27240061
_cell_length_b 11.27240061
_cell_length_c 11.27240061
_cell_angle_alpha 95.79686837
_cell_angle_beta 95.79686837
_cell_angle_gamma 142.93917362
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs5Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.11509200
_cell_length_b 15.11509200
_cell_length_c 7.16491800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.862529075522109,
9.257493575663535,
10.359966064984178
],
[
2.327651159579194,
1.430490473066011,
4.328036843427651
],
[
6.338832185720564,
7.324080013184555,
3.63339502655523
],
[
3.851348049380739,
3.363904035544991,
11.054607881856603
],
[
9... | [
[
6.793453490752101,
0,
2.2770681991706754
],
[
3.3967267443492024,
10.687984048729547,
1.138534099241156
],
[
0,
0,
11.27240061
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.113399 | 0.9409 | 0.00043 | 87 | 87 | [
"Cs",
"Te"
] |
mp-865001 | mp-865001 | HfScOs2 | # generated using pymatgen
data_HfScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57700179
_cell_length_b 4.57700179
_cell_length_c 4.57700179
_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_HfScOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285801
_cell_length_b 6.47285801
_cell_length_c 6.47285801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6425332155378993,
1.8685531562175406,
4.57700179
],
[
0,
0,
0
],
[
3.963799823306848,
2.802829734326311,
6.865502684999999
],
[
1.3212666077689492,
0.9342765781087707,
2.2885008950000003
]
] | [
[
3.9637998233068483,
0,
2.2885008949999994
],
[
1.3212666077689483,
3.737106312435081,
2.288500895
],
[
0,
0,
4.577001789999999
]
] | [
72,
21,
76,
76
] | [
1,
1,
1
] | -0.564751 | 0 | 0 | 225 | 225 | [
"Hf",
"Sc",
"Os"
] |
mp-1105692 | mp-1105692 | Tl2Hg3Se4 | # generated using pymatgen
data_Tl2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20076817
_cell_length_b 7.20076817
_cell_length_c 13.86994266
_cell_angle_alpha 67.01419697
_cell_angle_beta 67.01419697
_cell_angle_gamma 58.56046733
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl2Hg3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.56156799
_cell_length_b 7.04352600
_cell_length_c 13.86994266
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.59636476
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.1173780639509525,
4.457091242546039,
13.420522009616658
],
[
8.847258261779993,
4.963929602656826,
9.65626086455904
],
[
6.036259443845546,
1.8235893209225391,
2.3929296936502076
],
[
1.3063792460165056,
1.316750960811751,
6.157190838707825
],
[
... | [
[
6.775655747695323,
0,
1.9239926338779765
],
[
3.377981760101176,
6.280680563468577,
0.9966710220413523
],
[
0,
0,
12.892788047347537
]
] | [
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.468747 | 1.3491 | 0 | 15 | 15 | [
"Hg",
"Se",
"Tl"
] |
mp-10659 | mp-10659 | Ho | # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79805432
_cell_length_b 8.79805432
_cell_length_c 8.79805372
_cell_angle_alpha 23.24551338
_cell_angle_beta 23.24551338
_cell_angle_gamma 23.24550854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho
_... | # generated using pymatgen
data_Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54503431
_cell_length_b 3.54503431
_cell_length_c 25.67002142
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
3.9947794568067643,
2.3714485910758687,
6.972282557865841
],
[
1.1402879285177838,
0.6769170190100746,
3.2541847884083888
]
] | [
[
3.472344885531103,
0,
0.7142068131371141
],
[
1.6627224997934453,
3.0483656100859435,
0.7142068131371141
],
[
0,
0,
8.79805372
]
] | [
67,
67,
67
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Ho"
] |
mp-1038887 | mp-1038887 | CeMg | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19606075
_cell_length_b 6.19606075
_cell_length_c 6.19606060
_cell_angle_alpha 29.02248653
_cell_angle_beta 29.02248653
_cell_angle_gamma 29.02248993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10509381
_cell_length_b 3.10509381
_cell_length_c 17.79313610
_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
],
[
2.2041825257453396,
1.329448173660431,
3.8760734051772805
]
] | [
[
3.0060364674244213,
0,
0.7780431051772809
],
[
1.4023285840662578,
2.658896347320862,
0.7780431051772803
],
[
0,
0,
6.1960606
]
] | [
58,
12
] | [
1,
1,
1
] | 0.011694 | 0 | 0.030499 | 166 | 166 | [
"Ce",
"Mg"
] |
mp-1212898 | mp-1212898 | DySiNi | # generated using pymatgen
data_DySiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18156700
_cell_length_b 6.87593100
_cell_length_c 7.08134900
_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_DySiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18156700
_cell_length_b 6.87593100
_cell_length_c 7.08134900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.13617525,
0.099783510672,
2.124078957946
],
[
1.0453917499999996,
6.776147489327999,
4.957270042054001
],
[
1.0453917499999998,
3.3381819893279996,
5.664753457946001
],
[
3.13617525,
3.5377490106719995,
1.4165955420540004
],
[
3.136175249999999... | [
[
4.181567,
0,
2.5604713209851004e-16
],
[
-4.2102934451540297e-16,
6.875931,
4.2102934451540297e-16
],
[
0,
0,
7.081349
]
] | [
66,
66,
66,
66,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.787894 | 0 | 0 | 62 | 62 | [
"Dy",
"Ni",
"Si"
] |
mp-1063245 | mp-1063245 | Sr2Rh | # generated using pymatgen
data_Sr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20613590
_cell_length_b 5.20613590
_cell_length_c 5.20613590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sr2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36258800
_cell_length_b 7.36258800
_cell_length_c 7.36258800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.5028819816513865,
1.0626980405487716,
2.603067949999999
],
[
4.508645944954161,
3.1880941216463174,
7.8092038499999985
],
[
0,
0,
0
]
] | [
[
4.508645944954162,
0,
2.6030679499999994
],
[
1.5028819816513863,
4.25079216219509,
2.6030679499999994
],
[
0,
0,
5.2061359
]
] | [
38,
38,
45
] | [
1,
1,
1
] | -0.129828 | 0 | 0.002522 | 225 | 225 | [
"Rh",
"Sr"
] |
mp-2802 | mp-2802 | HfRu | # generated using pymatgen
data_HfRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24421600
_cell_length_b 3.24421600
_cell_length_c 3.24421600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24421600
_cell_length_b 3.24421600
_cell_length_c 3.24421600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.622108,
1.622108,
1.6221080000000003
]
] | [
[
3.244216,
0,
1.986509370071315e-16
],
[
-1.986509370071315e-16,
3.244216,
1.986509370071315e-16
],
[
0,
0,
3.244216
]
] | [
72,
44
] | [
1,
1,
1
] | -0.824385 | 0 | 0 | 221 | 221 | [
"Hf",
"Ru"
] |
mp-23169 | mp-23169 | Pr2Br5 | # generated using pymatgen
data_Pr2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17036900
_cell_length_b 8.53216100
_cell_length_c 13.81863544
_cell_angle_alpha 86.81459690
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53216100
_cell_length_b 4.17036900
_cell_length_c 13.81863544
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.18540310
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1277767499999998,
0.7994464910229888,
2.0784652686369034
],
[
1.0425922499999996,
7.719531919971842,
11.26606241681245
],
[
3.1277767499999993,
4.968327842141062,
8.796453784174341
],
[
1.0425922499999998,
3.5506505688537677,
4.548073901275012
],
[... | [
[
4.170369,
0,
2.553614523556674e-16
],
[
-5.216369821515112e-16,
8.51897841099483,
-0.47410775455064647
],
[
0,
0,
13.81863544
]
] | [
59,
59,
59,
59,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.230634 | 0.2875 | 0 | 11 | 11 | [
"Br",
"Pr"
] |
mp-7170 | mp-7170 | UTeP | # generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89801427
_cell_length_b 8.89801427
_cell_length_c 8.89801427
_cell_angle_alpha 153.45499224
_cell_angle_beta 153.45499224
_cell_angle_gamma 37.89225032
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08566000
_cell_length_b 4.08566000
_cell_length_c 16.83191601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.345998851115197,
3.5376537651595434,
5.286959758920591
],
[
0.4092719427389927,
0.43271456256543445,
1.7350609300369464
],
[
1.1879160760322776,
1.2559585242142255,
5.036032418671914
],
[
2.567354717821912,
2.714409803510753,
1.9859882702856253
],
... | [
[
3.976528595644762,
0,
-0.9379967907009574
],
[
-0.22125780179057236,
3.9703683277249775,
-0.9379967903415043
],
[
0,
0,
8.89801427
]
] | [
92,
92,
52,
52,
15,
15
] | [
1,
1,
1
] | -0.886644 | 0 | 0 | 139 | 139 | [
"U",
"Te",
"P"
] |
mp-1103612 | mp-1103612 | SmSbS | # generated using pymatgen
data_SmSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14361267
_cell_length_b 4.12827315
_cell_length_c 17.67850800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00551035
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12827315
_cell_length_b 4.14361267
_cell_length_c 17.67850800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.09150672680445,
3.2177141167822128,
2.7152774007360008
],
[
3.1015007583508782,
2.9977048594733686,
11.554531400736
],
[
1.037164929965769,
0.9258985340548416,
14.963230599264001
],
[
1.0271708984193408,
1.1459077913636857,
6.123976599264
],
[
... | [
[
4.128273149999999,
0,
2.52783824957673e-16
],
[
0.000398506770219529,
4.1436126508370545,
2.5372309966109593e-16
],
[
0,
0,
17.678508
]
] | [
62,
62,
62,
62,
51,
51,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.647909 | 0 | 0 | 62 | 62 | [
"S",
"Sb",
"Sm"
] |
mp-1186627 | mp-1186627 | PmPrHg2 | # generated using pymatgen
data_PmPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42898060
_cell_length_b 5.42898060
_cell_length_c 5.42898060
_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_PmPrHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67773799
_cell_length_b 7.67773799
_cell_length_c 7.67773799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.134423410835255,
2.216372048911477,
5.428980599999998
],
[
0,
0,
0
],
[
4.701635116252882,
3.324558073367216,
8.143470899999997
],
[
1.5672117054176278,
1.108186024455739,
2.7144903
]
] | [
[
4.701635116252883,
0,
2.714490299999999
],
[
1.5672117054176269,
4.432744097822955,
2.714490299999999
],
[
0,
0,
5.428980599999999
]
] | [
61,
59,
80,
80
] | [
1,
1,
1
] | -0.4719 | 0 | 0 | 225 | 225 | [
"Hg",
"Pm",
"Pr"
] |
mp-1288892 | mp-1288892 | NaV2O4 | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19210069
_cell_length_b 5.94416701
_cell_length_c 6.62917315
_cell_angle_alpha 116.63727697
_cell_angle_beta 103.43049897
_cell_angle_gamma 89.99560242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85114166
_cell_length_b 5.94416701
_cell_length_c 5.19210069
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.05857605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8237698381703153,
3.6362302302191507,
4.467403155389351
],
[
3.5919154267402953,
1.618835371536513,
4.883852704914772
],
[
1.1648012892348647,
0.6695847914248155,
2.726074223737089
],
[
0.8752658182470288,
3.279855086059785,
1.3147105675996147
],
[... | [
[
5.050192658224826,
0,
-1.2055968189699828
],
[
-0.6366532425124122,
5.275021006222203,
-2.664947931102082
],
[
0,
0,
6.629132927465626
]
] | [
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.417829 | 1.205 | 0.024433 | 9 | 9 | [
"Na",
"O",
"V"
] |
mp-1968 | mp-1968 | La2O3 | # generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93834094
_cell_length_b 3.93834094
_cell_length_c 6.18029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93834094
_cell_length_b 3.93834094
_cell_length_c 6.18029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.870375174610955e-16,
2.2738019984079276,
1.5274408740710006
],
[
1.9691709986086379,
1.136900999203964,
4.652852125929001
],
[
8.870375174610955e-16,
2.2738019984079276,
3.988934150404
],
[
1.9691709986086379,
1.136900999203964,
2.191358849596001
],
... | [
[
3.938341997217276,
0,
1.1156414888737556e-15
],
[
-1.9691709986086376,
3.4107029976118914,
2.411538313060989e-16
],
[
0,
0,
6.180293
]
] | [
57,
57,
8,
8,
8
] | [
1,
1,
1
] | -3.849744 | 3.8768 | 0.024399 | 164 | 164 | [
"La",
"O"
] |
mp-2451 | mp-2451 | YAl3 | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91809552
_cell_length_b 7.91809552
_cell_length_c 7.91809569
_cell_angle_alpha 46.08701275
_cell_angle_beta 46.08701275
_cell_angle_gamma 46.08701293
_symmetry_Int_Tables_number 1
_chemical_formula_structural YA... | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19876002
_cell_length_b 6.19876002
_cell_length_c 21.18943747
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.286508939149532,
4.068848121950517,
8.975410932757285
],
[
1.753656582190522,
1.1350277809288174,
3.7954461135308857
],
[
0,
0,
0
],
[
5.650475565252884,
3.657185110901441,
6.0318565826304775
],
[
4.624003711888024,
1.3705447965413307,
... | [
[
5.704147867333075,
0,
2.426380678144086
],
[
2.336017654006978,
5.203875902879335,
2.426380678144086
],
[
0,
0,
7.91809569
]
] | [
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.433944 | 0 | 0.003926 | 166 | 166 | [
"Y",
"Al"
] |
mp-11560 | mp-11560 | TiSiRu | # generated using pymatgen
data_TiSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38707721
_cell_length_b 7.38707721
_cell_length_c 7.38707721
_cell_angle_alpha 127.80674738
_cell_angle_beta 122.68077103
_cell_angle_gamma 81.20161548
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49894800
_cell_length_b 7.08576000
_cell_length_c 11.21745600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.116836223991328,
4.517522379678507,
-5.133594625174113
],
[
0.22728654884256222,
0.15990916874964692,
3.8640909130498597
],
[
1.2581772609667705,
5.830768864803962,
-1.418355494345645
],
[
-0.3379523481616052,
3.322100550116985,
2.328233058881971
],
... | [
[
5.836402856516469,
0,
-2.858798132585736
],
[
-1.6645945583268755,
5.990678033553608,
-3.398366723310607
],
[
0,
0,
7.38707721
]
] | [
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.85633 | 0 | 0 | 46 | 46 | [
"Ti",
"Si",
"Ru"
] |
mp-756855 | mp-756855 | Li5Cr2Ni3O10 | # generated using pymatgen
data_Li5Cr2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06216000
_cell_length_b 5.09780579
_cell_length_c 7.66500229
_cell_angle_alpha 71.48949748
_cell_angle_beta 71.63381253
_cell_angle_gamma 80.39506061
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Cr2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06216000
_cell_length_b 5.09780579
_cell_length_c 7.66500229
_cell_angle_alpha 71.48949748
_cell_angle_beta 71.63381253
_cell_angle_gamma 80.39506061
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7087357752449486,
3.8007362643336378,
5.164123001748605
],
[
2.632859641319491,
2.869183116583319,
7.877148627876967
],
[
0.17945832095051756,
2.4103652672346656,
4.641722967301995
],
[
2.5303613197736126,
1.9515474178860126,
3.0013283014705237
],
... | [
[
4.8043043191920685,
0,
1.5950309947435013
],
[
0.3589166419010351,
4.820730534469331,
1.6184436446039898
],
[
0,
0,
7.66500229
]
] | [
3,
3,
3,
3,
3,
24,
24,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.869465 | 0 | 0.044919 | 2 | 2 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1219210 | mp-1219210 | Sm(VFe5)2 | # generated using pymatgen
data_Sm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069100
_cell_length_b 6.46073840
_cell_length_c 6.46073840
_cell_angle_alpha 97.17422317
_cell_angle_beta 111.23789374
_cell_angle_gamma 68.76210626
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069100
_cell_length_b 8.48523800
_cell_length_c 8.54730600
_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
],
[
3.572980140960511,
2.1645337572109535,
3.72782525348286
],
[
2.9553196348613735,
3.857259975466619,
5.317129975829504
],
[
3.8528131342594496,
4.647843209248659,
3.007785107919495
],
[
2.6754866415624345,
1.373950523428913,
6... | [
[
4.362798956034632,
0,
1.6955392967148029
],
[
2.1655008197872534,
6.021793732677573,
0.8886771707545994
],
[
0,
0,
6.460738761842962
]
] | [
62,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.046993 | 0 | 0.031971 | 71 | 71 | [
"Fe",
"Sm",
"V"
] |
mp-1211329 | mp-1211329 | La2Sn3 | # generated using pymatgen
data_La2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57377100
_cell_length_b 8.70493111
_cell_length_c 11.40803068
_cell_angle_alpha 107.32630551
_cell_angle_beta 96.76307253
_cell_angle_gamma 100.12763764
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57377100
_cell_length_b 8.70493111
_cell_length_c 11.40803068
_cell_angle_alpha 107.32630551
_cell_angle_beta 96.76307253
_cell_angle_gamma 100.12763764
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1066786706177405,
0.26051682148998906,
8.153960709817595
],
[
2.572499058243605,
7.841138281445359,
-0.11252671687608816
],
[
5.78620873613358,
2.0387653033434745,
-0.757296922712938
],
[
-1.1070310072722345,
6.062889799591874,
8.798730915654444
],
... | [
[
6.528028163437967,
0,
-0.774153381315183
],
[
-1.8488504345766217,
8.101655102935348,
-2.592443305743311
],
[
0,
0,
11.40803068
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.755839 | 0 | 0 | 2 | 2 | [
"La",
"Sn"
] |
mp-568744 | mp-568744 | Ba2Cd3Bi4 | # generated using pymatgen
data_Ba2Cd3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57007073
_cell_length_b 9.57007073
_cell_length_c 9.43250200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.37363187
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2Cd3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11212200
_cell_length_b 17.76971400
_cell_length_c 9.43250200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.834339195324157,
5.447100119964,
5.007089067256811
],
[
2.532890923122639,
8.701652880035999,
6.32845545986954
],
[
4.070005621280397,
0.7308491199639999,
0.5988824849050036
],
[
0.768557349078881,
3.9854018800360005,
1.920248877517733
],
[
3.1... | [
[
6.602896544403035,
0,
-2.6427327852254567
],
[
1.516862010932017e-15,
9.432502,
5.775741691125504e-16
],
[
0,
0,
9.57007073
]
] | [
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.465122 | 0 | 0 | 64 | 64 | [
"Ba",
"Bi",
"Cd"
] |
mp-1220196 | mp-1220196 | Nd4Cu3Ni | # generated using pymatgen
data_Nd4Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46154000
_cell_length_b 5.63370100
_cell_length_c 7.35725300
_cell_angle_alpha 89.91035622
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd4Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63370100
_cell_length_b 4.46154000
_cell_length_c 7.35725300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08964378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1663169881860555e-16,
3.537864124895978,
2.3986142416418983
],
[
-3.021262642899765e-16,
4.934096337006369,
6.008567555540062
],
[
2.23077,
2.068861486036326,
4.959759388189954
],
[
2.23077,
0.7222452179052448,
1.3740522785298495
],
[
-1.32700... | [
[
4.46154,
0,
2.731905340133941e-16
],
[
-3.449642726293635e-16,
5.633694104611077,
0.008814367328252646
],
[
0,
0,
7.357253
]
] | [
60,
60,
60,
60,
29,
29,
29,
28
] | [
1,
1,
1
] | -0.220739 | 0 | 0 | 6 | 6 | [
"Cu",
"Nd",
"Ni"
] |
mp-23247 | mp-23247 | ZrBr3 | # generated using pymatgen
data_ZrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49463449
_cell_length_b 7.49463449
_cell_length_c 6.28464500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000431
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49463449
_cell_length_b 7.49463449
_cell_length_c 6.28464500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1423225,
0,
1.9241175957568546e-16
],
[
0,
0,
0
],
[
1.57116125,
1.921635765665228,
1.1094571193279503
],
[
4.713483750000001,
1.921635765665228,
6.385177659777121
],
[
4.713483750000002,
4.568907812866752,
2.6378606139147003
],
[
... | [
[
6.284645,
0,
3.848235191513709e-16
],
[
2.4849491983788846e-15,
6.490543578531979,
-3.747316756757347
],
[
0,
0,
7.49463449
]
] | [
40,
40,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.79914 | 0 | 0 | 193 | 193 | [
"Zr",
"Br"
] |
mp-1187374 | mp-1187374 | SrAcIn2 | # generated using pymatgen
data_SrAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82488828
_cell_length_b 5.82488828
_cell_length_c 5.82488828
_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_SrAcIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23763600
_cell_length_b 8.23763600
_cell_length_c 8.23763600
_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
],
[
3.363000816457496,
2.3780006824529916,
5.82488828
],
[
5.044501224686244,
3.5670010236794867,
8.737332420000001
],
[
1.6815004082287484,
1.1890003412264956,
2.91244414
]
] | [
[
5.044501224686244,
0,
2.9124441400000007
],
[
1.6815004082287495,
4.756001364905982,
2.9124441400000003
],
[
0,
0,
5.82488828
]
] | [
38,
89,
49,
49
] | [
1,
1,
1
] | -0.41251 | 0 | 0 | 225 | 225 | [
"Ac",
"In",
"Sr"
] |
mp-1026946 | mp-1026946 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22109603
_cell_length_b 3.22109603
_cell_length_c 36.30738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000064
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22109603
_cell_length_b 3.22109603
_cell_length_c 36.30738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6105479994202085,
0.9298503330014,
32.897797500308
],
[
1.6105479994202085,
0.9298503330014,
19.255695840576003
],
[
6.949590533104283e-16,
1.8597006660028,
26.075711909884006
],
[
6.949590533104283e-16,
1.8597006660028,
12.43382809448
],
[
6.9... | [
[
3.221095998840416,
0,
9.124622337244325e-16
],
[
-1.6105479994202074,
2.7895509990041996,
1.9723524714428733e-16
],
[
0,
0,
36.307388
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.125355 | 0.796 | 0.033413 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1223911 | mp-1223911 | InGa(AgSe2)2 | # generated using pymatgen
data_InGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26583196
_cell_length_b 7.26583196
_cell_length_c 7.26583196
_cell_angle_alpha 130.10884566
_cell_angle_beta 130.10884566
_cell_angle_gamma 73.23281702
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_InGa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12883400
_cell_length_b 6.12883400
_cell_length_c 11.66379200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.177353140068993,
2.7127167616719263,
4.680952044319945
],
[
3.8672104476832,
1.3563583808359632,
1.0480360645034796
],
[
0.48749583245478584,
4.06907514250789,
1.0480360641364106
],
[
0,
0,
0
],
[
-0.14228191284010613,
3.265693222671702,
... | [
[
5.557067755297407,
0,
-2.5848799153129853
],
[
-1.2023614751594216,
5.4254335233438535,
-2.584879916047124
],
[
0,
0,
7.26583196
]
] | [
49,
31,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.672328 | 0.4595 | 0.00084 | 82 | 82 | [
"Ag",
"Ga",
"In",
"Se"
] |
mp-1102060 | mp-1102060 | TmH2ClO2 | # generated using pymatgen
data_TmH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54845000
_cell_length_b 6.18774198
_cell_length_c 6.63499213
_cell_angle_alpha 105.38280338
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmH2ClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18774198
_cell_length_b 3.54845000
_cell_length_c 6.63499213
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.38280338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6613374999999997,
4.285580699611916,
4.732444098663517
],
[
0.8871124999999999,
1.6804858211765783,
0.261145862280716
],
[
0.8871124999999996,
5.210690906458422,
0.1002898879939919
],
[
2.6613375,
0.7553756143300729,
4.893300072950241
],
[
0.88... | [
[
3.54845,
0,
2.1727989672172127e-16
],
[
-3.653162134091908e-16,
5.966066520788495,
-1.6414021690557667
],
[
0,
0,
6.63499213
]
] | [
69,
69,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.436453 | 4.9592 | 0.001304 | 11 | 11 | [
"Cl",
"H",
"O",
"Tm"
] |
mp-1222962 | mp-1222962 | LaNd3Mn4O12 | # generated using pymatgen
data_LaNd3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72464200
_cell_length_b 5.52679400
_cell_length_c 5.86509324
_cell_angle_alpha 89.98368586
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaNd3Mn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52679400
_cell_length_b 7.72464200
_cell_length_c 5.86509324
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01631414
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.697162981669717,
3.277108984818889,
3.8623210000000006
],
[
0.08147507505702702,
0.3849671093884138,
3.862321
],
[
2.850287506887588,
2.536605802727331,
3.298078629748465e-16
],
[
5.447470661146141,
5.483304773264697,
7.724642000000001
],
[
0.0... | [
[
5.526794,
0,
3.384185290823398e-16
],
[
0.0016699999851762738,
5.865093002245894,
3.5913338315333895e-16
],
[
0,
0,
7.724642
]
] | [
57,
60,
60,
60,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.973207 | 0.7828 | 0.043543 | 6 | 6 | [
"La",
"Mn",
"Nd",
"O"
] |
mp-1186389 | mp-1186389 | PaAlFe2 | # generated using pymatgen
data_PaAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43293868
_cell_length_b 4.43293868
_cell_length_c 4.43293868
_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_PaAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26912200
_cell_length_b 6.26912200
_cell_length_c 6.26912200
_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
],
[
2.559358340199105,
1.8097396378411335,
4.4329386799999995
],
[
3.8390375102986565,
2.7146094567617007,
6.64940802
],
[
1.2796791700995522,
0.9048698189205674,
2.21646934
]
] | [
[
3.839037510298657,
0,
2.2164693399999997
],
[
1.2796791700995516,
3.619479275682268,
2.2164693399999997
],
[
0,
0,
4.43293868
]
] | [
91,
13,
26,
26
] | [
1,
1,
1
] | -0.220406 | 0 | 0 | 225 | 225 | [
"Al",
"Fe",
"Pa"
] |
mp-1520760 | mp-1520760 | BaNaCeSbO6 | # generated using pymatgen
data_BaNaCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00094703
_cell_length_b 6.00094703
_cell_length_c 6.00094703
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaNaCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48662068
_cell_length_b 8.48662068
_cell_length_c 8.48662068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7323241915815923,
1.2249381830808481,
3.0004735149999995
],
[
5.196972574744777,
3.6748145492425444,
9.001420544999998
],
[
0,
0,
0
],
[
3.4646483831631847,
2.449876366161696,
6.000947029999999
],
[
2.6424618220264606,
3.612623751722147,
... | [
[
5.196972574744778,
0,
3.000473514999999
],
[
1.7323241915815917,
4.8997527323233925,
3.000473514999999
],
[
0,
0,
6.00094703
]
] | [
56,
11,
58,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.819675 | 1.8811 | 0.035263 | 216 | 216 | [
"Ba",
"Ce",
"Na",
"O",
"Sb"
] |
mp-972869 | mp-972869 | Sc2GaPt | # generated using pymatgen
data_Sc2GaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71688165
_cell_length_b 4.71688165
_cell_length_c 4.71688165
_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_Sc2GaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67067800
_cell_length_b 6.67067800
_cell_length_c 6.67067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.084939335544659,
2.8884883048992975,
7.075322475
],
[
1.361646445181553,
0.9628294349664329,
2.3584408250000006
],
[
2.7232928903631057,
1.925658869932865,
4.71688165
],
[
0,
0,
0
]
] | [
[
4.084939335544659,
0,
2.3584408250000006
],
[
1.3616464451815529,
3.85131773986573,
2.358440825
],
[
0,
0,
4.7168816499999995
]
] | [
21,
21,
31,
78
] | [
1,
1,
1
] | -0.909872 | 0 | 0.005127 | 225 | 225 | [
"Sc",
"Ga",
"Pt"
] |
mp-866121 | mp-866121 | V3Os | # generated using pymatgen
data_V3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24347932
_cell_length_b 4.24347932
_cell_length_c 4.24347932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00118601
_cell_length_b 6.00118601
_cell_length_c 6.00118601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
3.6749608915539147,
2.598589767013133,
6.365218979999999
],
[
1.2249869638513036,
0.8661965890043785,
2.1217396600000002
],
[
2.44997392770261,
1.7323931780087554,
4.243479319999999
],
[
0,
0,
0
]
] | [
[
3.674960891553915,
0,
2.1217396599999994
],
[
1.2249869638513047,
3.4647863560175107,
2.12173966
],
[
0,
0,
4.24347932
]
] | [
23,
23,
23,
76
] | [
1,
1,
1
] | -0.355613 | 0 | 0 | 225 | 225 | [
"V",
"Os"
] |
mp-1102112 | mp-1102112 | V3Ag2TeS6 | # generated using pymatgen
data_V3Ag2TeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897088
_cell_length_b 5.54897088
_cell_length_c 8.08868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001048
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V3Ag2TeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897088
_cell_length_b 5.54897088
_cell_length_c 8.08868400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8939688917762478,
1.1449683961322235e-16,
4.044342000000001
],
[
1.8275005546190959,
3.165324479998785,
4.044342000000001
],
[
-0.946984445888124,
1.6402255206825538,
4.044342
],
[
-1.4636059031778612e-15,
3.203700000454226,
8.088684
],
[
2.774... | [
[
5.548970001014442,
0,
1.5718952691314533e-15
],
[
-2.7744850005072212,
4.805550000681339,
3.397764713376936e-16
],
[
0,
0,
8.088684
]
] | [
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47,
47,
52,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.001381 | 0 | 0 | 189 | 189 | [
"Ag",
"S",
"Te",
"V"
] |
mp-555836 | mp-555836 | Sn2PClO4 | # generated using pymatgen
data_Sn2PClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07784360
_cell_length_b 5.07784360
_cell_length_c 13.79945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.23830760
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sn2PClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82730400
_cell_length_b 8.93505000
_cell_length_c 13.79945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.15067705348419588,
1.7734153221860625,
1.5645410362889998
],
[
2.2629749478004375,
2.694109679731179,
8.464269536289002
],
[
2.2629749478004375,
2.694109679731179,
12.234915963711
],
[
-0.15067705348419588,
1.7734153221860625,
5.335187463711
],
[
... | [
[
4.827304002569267,
0,
1.3674639298663983e-15
],
[
-2.4136520012846336,
4.467525001917242,
3.109282455655437e-16
],
[
0,
0,
13.799457
]
] | [
50,
50,
50,
50,
15,
15,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.139623 | 2.5695 | 0 | 40 | 40 | [
"Cl",
"O",
"P",
"Sn"
] |
mp-1024050 | mp-1024050 | Na2Zn3Se4 | # generated using pymatgen
data_Na2Zn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11929781
_cell_length_b 9.11929781
_cell_length_c 9.11929781
_cell_angle_alpha 141.29929256
_cell_angle_beta 108.40234324
_cell_angle_gamma 84.48475899
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2Zn3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04324400
_cell_length_b 10.66850400
_cell_length_c 13.50217000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8787287422192236,
5.2329983298670975,
5.7479363617841
],
[
5.014665172897916,
3.1378435692526243,
8.252603808516579
],
[
1.6164876459119768,
1.0475857511491355,
8.80969861004406
],
[
6.276906269205162,
7.323256147970585,
5.190841560256617
],
[
... | [
[
5.701861860946656,
0,
2.0023909058833436
],
[
2.1915320541704824,
8.370841899119721,
2.8788514555210853
],
[
0,
0,
9.119297808896249
]
] | [
11,
11,
11,
11,
30,
30,
30,
30,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.98068 | 1.444 | 0.06727 | 72 | 72 | [
"Na",
"Se",
"Zn"
] |
mp-974058 | mp-974058 | LiCu3 | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07166227
_cell_length_b 4.07166227
_cell_length_c 4.07166227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75820000
_cell_length_b 5.75820000
_cell_length_c 5.75820000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.5261629614506145,
2.4933737416105686,
6.107493405
],
[
1.1753876538168715,
0.8311245805368564,
2.0358311350000013
],
[
2.3507753076337434,
1.6622491610737118,
4.07166227
]
] | [
[
3.5261629614506145,
0,
2.0358311349999996
],
[
1.1753876538168708,
3.3244983221474245,
2.0358311349999996
],
[
0,
0,
4.07166227
]
] | [
3,
29,
29,
29
] | [
1,
1,
1
] | -0.017561 | 0 | 0.017117 | 225 | 225 | [
"Cu",
"Li"
] |
mp-22489 | mp-22489 | HfCuSi | # generated using pymatgen
data_HfCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88783100
_cell_length_b 6.45564900
_cell_length_c 7.28867100
_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_HfCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88783100
_cell_length_b 6.45564900
_cell_length_c 7.28867100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9719577499999997,
3.304859759517,
5.03144247801
],
[
2.9158732499999998,
3.150789240483,
2.2572285219900006
],
[
0.97195775,
0.077035259517,
5.9015640219900005
],
[
2.9158732499999993,
6.378613740483001,
1.3871069780100005
],
[
2.91587324999999... | [
[
3.887831,
0,
2.380609894887927e-16
],
[
-3.952944942134406e-16,
6.455649,
3.952944942134406e-16
],
[
0,
0,
7.288671
]
] | [
72,
72,
72,
72,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.582631 | 0 | 0 | 62 | 62 | [
"Hf",
"Cu",
"Si"
] |
mp-1190108 | mp-1190108 | Sr2TaInO6 | # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78917030
_cell_length_b 5.81645700
_cell_length_c 8.20777581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13270009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TaInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78917030
_cell_length_b 5.81645700
_cell_length_c 10.03304423
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10773105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.750263231385819,
2.74833409707,
2.037025495189025
],
[
2.8556858448098925,
0.15989440292999998,
6.14761740822905
],
[
0.03889154176603397,
3.06812290293,
6.157342298730923
],
[
2.9334689283419606,
5.65656259707,
2.046750385690899
],
[
2.8945773... | [
[
5.789154773151854,
0,
-0.01340801608005076
],
[
-3.561552723714108e-16,
5.816457,
3.561552723714108e-16
],
[
0,
0,
8.20777581
]
] | [
38,
38,
38,
38,
73,
73,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.101774 | 3.9889 | 0 | 14 | 14 | [
"In",
"O",
"Sr",
"Ta"
] |
mp-1184107 | mp-1184107 | Dy2ZnRh | # generated using pymatgen
data_Dy2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93860347
_cell_length_b 4.93860347
_cell_length_c 4.93860347
_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_Dy2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98424001
_cell_length_b 6.98424001
_cell_length_c 6.98424001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4256520214126596,
1.0080882119532006,
2.469301735
],
[
4.276956064237979,
3.024264635859602,
7.4079052050000005
],
[
0,
0,
0
],
[
2.851304042825319,
2.0161764239064017,
4.938603469999999
]
] | [
[
4.27695606423798,
0,
2.4693017350000006
],
[
1.4256520214126587,
4.032352847812803,
2.469301735
],
[
0,
0,
4.938603469999999
]
] | [
66,
66,
30,
45
] | [
1,
1,
1
] | -0.604662 | 0 | 0.021114 | 225 | 225 | [
"Dy",
"Rh",
"Zn"
] |
mp-23303 | mp-23303 | RbBr | # generated using pymatgen
data_RbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20181800
_cell_length_b 4.20181800
_cell_length_c 4.20181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_RbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20181800
_cell_length_b 4.20181800
_cell_length_c 4.20181800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
0,
0,
0
],
[
2.100909,
2.100909,
2.1009090000000006
]
] | [
[
4.201818,
0,
2.572871482149867e-16
],
[
-2.572871482149867e-16,
4.201818,
2.572871482149867e-16
],
[
0,
0,
4.201818
]
] | [
37,
35
] | [
1,
1,
1
] | -1.973395 | 4.5276 | 0.055197 | 221 | 221 | [
"Br",
"Rb"
] |
mp-865716 | mp-865716 | YbCl2 | # generated using pymatgen
data_YbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38917700
_cell_length_b 6.38917700
_cell_length_c 4.15802100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38917700
_cell_length_b 6.38917700
_cell_length_c 4.15802100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.0790105,
3.1945885,
3.1945885000000005
],
[
-1.1864853687885443e-16,
1.9376776546749999,
1.9376776546750003
],
[
4.158021,
4.451499345325001,
4.451499345325002
],
[
2.0790105,
1.2569108453250002,
5.132266154675
],
[
... | [
[
4.158021,
0,
2.546053554218738e-16
],
[
-3.9122425811179447e-16,
6.389177,
3.9122425811179447e-16
],
[
0,
0,
6.389177
]
] | [
70,
70,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.891349 | 5.3995 | 0 | 136 | 136 | [
"Yb",
"Cl"
] |
mp-1068653 | mp-1068653 | CaSi3Ir | # generated using pymatgen
data_CaSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79916513
_cell_length_b 5.79916513
_cell_length_c 5.79916513
_cell_angle_alpha 137.46968092
_cell_angle_beta 137.46968092
_cell_angle_gamma 61.71618535
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20653600
_cell_length_b 4.20653600
_cell_length_c 9.95647400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3261888334271417,
3.87468862883982,
2.747420316322208
],
[
1.359591872633592,
1.5837931736811621,
3.493448115396285
],
[
0.5660243571805098,
2.9426448758715544,
1.45438992738545
],
[
2.8229629235506097,
1.0051978767606924,
1.4543899276334253
],
[
... | [
[
3.920121131759637,
0,
-1.5256459100722781
],
[
-0.5937560009805638,
3.874893998221725,
-1.5256459105682285
],
[
0,
0,
5.79916513
]
] | [
20,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.634014 | 0 | 0 | 107 | 107 | [
"Ca",
"Ir",
"Si"
] |
mp-1205333 | mp-1205333 | CaTiGeO5 | # generated using pymatgen
data_CaTiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60933400
_cell_length_b 5.60933400
_cell_length_c 7.21346435
_cell_angle_alpha 75.96751871
_cell_angle_beta 75.96751871
_cell_angle_gamma 106.25842741
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaTiGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73134000
_cell_length_b 8.97483000
_cell_length_c 7.21346435
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.83546202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.6812768214672885,
4.200862029815436,
4.049992262809604
],
[
4.164535230869942,
0.8763710469068859,
0.4432600878096049
],
[
1.7416292047013262,
2.538616538361161,
-1.3601059996903953
],
[
1.7416292047013262,
2.538616538361161,
2.2466261753096046
],
... | [
[
5.44194263045488,
0,
-1.3601059996903953
],
[
-1.958684221052228,
5.077233076722322,
-1.3601059996903955
],
[
0,
0,
7.21346435
]
] | [
20,
20,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.047114 | 2.707 | 0.002079 | 15 | 15 | [
"Ca",
"Ge",
"O",
"Ti"
] |
mp-1218252 | mp-1218252 | SrLaMnFeO6 | # generated using pymatgen
data_SrLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53351100
_cell_length_b 5.55030937
_cell_length_c 7.79260175
_cell_angle_alpha 89.95403565
_cell_angle_beta 90.00085836
_cell_angle_gamma 90.00012422
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaMnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55030937
_cell_length_b 5.53351100
_cell_length_c 9.57078738
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.49100214
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6762332227719807,
2.7657460206331614,
1.944044734946715
],
[
0.09062872182767864,
5.5406000960116275,
5.838166068547054
],
[
5.3985099922219435,
0.028151160065926283,
1.9464650794549074
],
[
2.901873282274454,
2.8035380649724537,
5.840498934139493
],... | [
[
5.533510999379039,
0,
-0.0000828986801838355
],
[
0.00001196663148565979,
5.550307583976002,
-0.004452620023581225
],
[
0,
0,
7.79260175
]
] | [
38,
38,
57,
57,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.691291 | 0.1607 | 0.05192 | 7 | 7 | [
"Fe",
"La",
"Mn",
"O",
"Sr"
] |
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