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-749 | mp-749 | SmN | # generated using pymatgen
data_SmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58802103
_cell_length_b 3.58802103
_cell_length_c 3.58802103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmN... | # generated using pymatgen
data_SmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07422800
_cell_length_b 5.07422800
_cell_length_c 5.07422800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmN... | [
[
2.0715449075285384,
1.4648034516458888,
3.588021030000001
],
[
0,
0,
0
]
] | [
[
3.1073173612928073,
0,
1.7940105150000005
],
[
1.0357724537642683,
2.9296069032917775,
1.7940105150000003
],
[
0,
0,
3.5880210299999997
]
] | [
62,
7
] | [
1,
1,
1
] | -1.65704 | 0.0215 | 0 | 225 | 225 | [
"N",
"Sm"
] |
mp-1078659 | mp-1078659 | CaRhO3 | # generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21010297
_cell_length_b 5.21010297
_cell_length_c 7.37753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.68115448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16105600
_cell_length_b 9.92917000
_cell_length_c 7.37753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.271287217432768e-16,
2.488398938500721,
5.533148250000001
],
[
1.580527999297587,
2.47618605940587,
1.844382750000001
],
[
0,
0,
3.6887655
],
[
0,
0,
0
],
[
1.5805279992975865,
4.201776512978243,
5.533148250000001
],
[
-5.43070... | [
[
3.161055998595175,
0,
8.954542858842222e-16
],
[
-1.580527999297589,
4.964584997906591,
3.1902679627193094e-16
],
[
0,
0,
7.377531
]
] | [
20,
20,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.093056 | 0 | 0 | 63 | 63 | [
"Ca",
"O",
"Rh"
] |
mp-1210867 | mp-1210867 | Nd12Ni6Pb | # generated using pymatgen
data_Nd12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75115726
_cell_length_b 8.75115726
_cell_length_c 8.75115726
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10496600
_cell_length_b 10.10496600
_cell_length_c 10.10496600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.307487412670776,
1.3310103272209564,
0.7085987051382555
],
[
0.8178476826466871,
5.81427965453189,
2.208453714215078
],
[
-2.354770149752876,
5.814272509241908,
-0.03492586825553947
],
[
6.48010524507034,
1.3310174725109387,
2.9519782876088723
],
[... | [
[
8.250670190634928,
0,
-2.91705242129333
],
[
-4.125335095317465,
7.145289981752846,
-2.9170524193533347
],
[
0,
0,
8.75115726
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
82
] | [
1,
1,
1
] | -0.285346 | 0 | 0 | 204 | 204 | [
"Nd",
"Ni",
"Pb"
] |
mp-8983 | mp-8983 | CaSiPt | # generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37252300
_cell_length_b 7.17413200
_cell_length_c 7.25998300
_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_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37252300
_cell_length_b 7.17413200
_cell_length_c 7.25998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2793922499999995,
3.62824551768,
5.887875252932
],
[
1.0931307499999996,
7.13295248232,
2.2578837529320004
],
[
3.27939225,
0.041179517680000007,
5.002099247068001
],
[
1.0931307499999998,
3.54588648232,
1.3721077470680003
],
[
1.09313074999999... | [
[
4.372523,
0,
2.6773981480740915e-16
],
[
-4.3928888952303e-16,
7.174132,
4.3928888952303e-16
],
[
0,
0,
7.259983
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.914919 | 0 | 0.037387 | 62 | 62 | [
"Ca",
"Si",
"Pt"
] |
mp-759179 | mp-759179 | LiNiOF | # generated using pymatgen
data_LiNiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95292200
_cell_length_b 2.95292200
_cell_length_c 12.63850200
_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_LiNiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95292200
_cell_length_b 2.95292200
_cell_length_c 12.63850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.476461,
1.476461,
8.413994236986001
],
[
1.476461,
1.476461,
4.224507763014
],
[
0,
0,
6.319251
],
[
0,
0,
10.536491624364
],
[
1.476461,
1.476461,
1.8081432377159002e-16
],
[
0,
0,
2.102010375636
],
[
1.476461,
... | [
[
2.952922,
0,
1.8081432377159002e-16
],
[
-1.8081432377159002e-16,
2.952922,
1.8081432377159002e-16
],
[
0,
0,
12.638502
]
] | [
3,
3,
3,
28,
28,
28,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.146357 | 2.1986 | 0.045658 | 123 | 123 | [
"F",
"Li",
"Ni",
"O"
] |
mp-1209288 | mp-1209288 | PrTeAs | # generated using pymatgen
data_PrTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16837900
_cell_length_b 7.80410500
_cell_length_c 10.32462400
_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_PrTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16837900
_cell_length_b 7.80410500
_cell_length_c 10.32462400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0420947499999995,
5.662666392105001,
8.700023764352
],
[
3.12628425,
2.141438607895,
1.6246002356480003
],
[
3.1262842499999994,
6.043491107894999,
3.5377117643520006
],
[
1.04209475,
1.7606138921049999,
6.786912235648001
],
[
1.042094749999999... | [
[
4.168379,
0,
2.5523959999915223e-16
],
[
-4.778636104229927e-16,
7.804105,
4.778636104229927e-16
],
[
0,
0,
10.324624
]
] | [
59,
59,
59,
59,
52,
52,
52,
52,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.363526 | 0.1156 | 0 | 62 | 62 | [
"As",
"Pr",
"Te"
] |
mp-452 | mp-452 | CoAs3 | # generated using pymatgen
data_CoAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16241980
_cell_length_b 7.16241980
_cell_length_c 7.16241980
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27045000
_cell_length_b 8.27045000
_cell_length_c 8.27045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.3763970741781284,
5.8480912777069936,
-1.1937366338625992
],
[
-8.881784197001252e-16,
5.8480912777069936,
3.5812099
],
[
5.064595611267194,
2.9240456388534968,
3.581209899206102
],
[
1.6881985370890642,
2.9240456388534968,
1.1937366330687005
],
[
... | [
[
6.752794148356259,
0,
-2.387473267725198
],
[
-3.37639707417813,
5.8480912777069936,
-2.3874732661374014
],
[
0,
0,
7.1624198
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.304844 | 0 | 0 | 204 | 204 | [
"Co",
"As"
] |
mp-1223273 | mp-1223273 | La(YC3)2 | # generated using pymatgen
data_La(YC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13942364
_cell_length_b 4.13942364
_cell_length_c 9.92200780
_cell_angle_alpha 82.38669414
_cell_angle_beta 82.38669414
_cell_angle_gamma 53.78603383
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La(YC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38351201
_cell_length_b 3.74473800
_cell_length_c 9.92200780
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54302740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8723690019962087,
1.2323913760007068,
6.403541199883068
],
[
-3.5997425014695205e-16,
2.4184030594929027,
2.9700485282744227
],
[
6.660586975581527e-18,
1.9344975586570967,
8.149607583528804
],
[
1.8723690019962094,
3.139296230... | [
[
3.7447380039924183,
0,
2.292990705117382e-16
],
[
-1.8723690019962091,
3.6507944354936113,
-0.548418071842509
],
[
0,
0,
9.9220078
]
] | [
57,
39,
39,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.174545 | 0 | 0.050955 | 12 | 12 | [
"C",
"La",
"Y"
] |
mp-1187018 | mp-1187018 | Sm2NiRu | # generated using pymatgen
data_Sm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91538066
_cell_length_b 4.91538066
_cell_length_c 4.91538066
_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_Sm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95139799
_cell_length_b 6.95139799
_cell_length_c 6.95139799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.256844520830721,
3.0100436271362025,
7.373070990000001
],
[
1.4189481736102405,
1.003347875712067,
2.45769033
],
[
2.83789634722048,
2.006695751424135,
4.915380659999999
],
[
0,
0,
0
]
] | [
[
4.256844520830722,
0,
2.457690330000001
],
[
1.4189481736102405,
4.01339150284827,
2.4576903300000006
],
[
0,
0,
4.91538066
]
] | [
62,
62,
28,
44
] | [
1,
1,
1
] | -0.251744 | 0 | 0.050335 | 225 | 225 | [
"Ni",
"Ru",
"Sm"
] |
mp-1114484 | mp-1114484 | Rb2TlSbF6 | # generated using pymatgen
data_Rb2TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88336207
_cell_length_b 6.88336207
_cell_length_c 6.88336207
_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_Rb2TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73454399
_cell_length_b 9.73454399
_cell_length_c 9.73454399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9870554720220797,
1.4050603988606472,
3.4416810349999993
],
[
5.96116641606624,
4.215181196581946,
10.325043105
],
[
3.97411094404416,
2.8101207977212965,
6.88336207
],
[
0,
0,
0
],
[
2.8859516782335404,
4.349010389452624,
4.99861493488... | [
[
5.9611664160662405,
0,
3.4416810349999993
],
[
1.9870554720220799,
5.620241595442594,
3.4416810350000007
],
[
0,
0,
6.88336207
]
] | [
37,
37,
81,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.646751 | 2.8446 | 0.031306 | 225 | 225 | [
"F",
"Rb",
"Sb",
"Tl"
] |
mp-1215910 | mp-1215910 | YMgAlGe2 | # generated using pymatgen
data_YMgAlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31000192
_cell_length_b 4.31272130
_cell_length_c 6.88346400
_cell_angle_alpha 89.99999996
_cell_angle_beta 90.00286043
_cell_angle_gamma 120.02086811
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YMgAlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31136161
_cell_length_b 4.31136161
_cell_length_c 6.88346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.462199168942703,
3.7340917109452088,
6.842600196674231
],
[
4.308617450533533,
2.4896745344825804,
4.399437412469884
],
[
2.1539466029197123,
1.244457007292013,
2.549140576583089
],
[
2.1540176281893304,
1.24458023392042,
5.201187812474407
],
[
... | [
[
4.310002281105789,
0,
-0.00021516918667912574
],
[
2.1522808975182364,
3.734140254768521,
-0.00021517219752759312
],
[
0,
0,
6.883464
]
] | [
39,
12,
13,
32,
32
] | [
1,
1,
1
] | -0.481764 | 0 | 0 | 156 | 156 | [
"Al",
"Ge",
"Mg",
"Y"
] |
mp-1189640 | mp-1189640 | Tm5Si3C | # generated using pymatgen
data_Tm5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24417300
_cell_length_b 8.33101500
_cell_length_c 8.34353660
_cell_angle_alpha 119.95036389
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33727580
_cell_length_b 8.33727580
_cell_length_c 6.24417300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.472581227755686e-16,
2.4049076497500415,
4.173759368909572
],
[
-2.947460877406056e-16,
4.813568907309754,
0.010521633582240033
],
[
3.1220864999999995,
4.813568907309754,
0.010521633582240477
],
[
3.1220865,
2.4049076497500415,
4.173759368909573
],... | [
[
6.244173,
0,
3.823453238886163e-16
],
[
-4.420042105161742e-16,
7.218476557059795,
-4.159255597508188
],
[
0,
0,
8.3435366
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
14,
14,
14,
14,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.611621 | 0 | 0.030748 | 193 | 193 | [
"C",
"Si",
"Tm"
] |
mp-1218786 | mp-1218786 | Sr2Mg3In5 | # generated using pymatgen
data_Sr2Mg3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66160900
_cell_length_b 4.66160900
_cell_length_c 13.35286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Mg3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66160900
_cell_length_b 4.66160900
_cell_length_c 13.35286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3308045,
0,
10.028080981183999
],
[
-1.4272061351816235e-16,
2.3308045,
3.324783018816
],
[
0,
0,
6.676432
],
[
0,
0,
0
],
[
2.3308045,
2.3308045,
6.676432
],
[
2.3308045,
0,
1.9118897732480002
],
[
-1.4272061351... | [
[
4.661609,
0,
2.854412270363247e-16
],
[
-2.854412270363247e-16,
4.661609,
2.854412270363247e-16
],
[
0,
0,
13.352864
]
] | [
38,
38,
12,
12,
12,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.290455 | 0 | 0.010674 | 115 | 115 | [
"In",
"Mg",
"Sr"
] |
mp-1222530 | mp-1222530 | LiFe2Rh3O8 | # generated using pymatgen
data_LiFe2Rh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99243790
_cell_length_b 5.99243790
_cell_length_c 5.99243774
_cell_angle_alpha 61.61836375
_cell_angle_beta 61.61836375
_cell_angle_gamma 61.61836592
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFe2Rh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13841986
_cell_length_b 6.13841986
_cell_length_c 14.49631708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.2482407166280565,
3.757683955770514,
8.800798917114735
],
[
2.630749582930523,
1.8835884314733478,
4.411516035706985
],
[
6.944576343546625,
4.9722420359054595,
11.645391906370739
],
[
2.625409955111138,
1.8797653153340441,
7.358038275144053
],
[
... | [
[
5.272152671089935,
0,
2.8484589163397933
],
[
1.6986408268022624,
4.991013236688645,
2.8484589163397933
],
[
0,
0,
5.99243774
]
] | [
3,
26,
26,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.436817 | 0.8435 | 0.011429 | 160 | 160 | [
"Fe",
"Li",
"O",
"Rh"
] |
mp-1105965 | mp-1105965 | Er5Tl3 | # generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93149786
_cell_length_b 8.93149786
_cell_length_c 6.70408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999896
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93149786
_cell_length_b 8.93149786
_cell_length_c 6.70408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.7040880000000005,
2.578301373888684,
4.46574888320016
],
[
6.704088000000001,
5.1566027477773675,
-9.35996815041954e-8
],
[
3.3520440000000016,
5.1566027477773675,
-9.35996819482846e-8
],
[
3.3520440000000007,
2.578301373888684,
4.46574888320016
],
... | [
[
6.704088,
0,
4.10506995520109e-16
],
[
2.9613611809411693e-15,
7.734904121666052,
-4.465749070399523
],
[
0,
0,
8.93149786
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.292315 | 0 | 0 | 193 | 193 | [
"Er",
"Tl"
] |
mp-1216789 | mp-1216789 | V2Fe(CuO2)3 | # generated using pymatgen
data_V2Fe(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01598715
_cell_length_b 6.01598715
_cell_length_c 9.09366406
_cell_angle_alpha 60.80670056
_cell_angle_beta 60.80670056
_cell_angle_gamma 28.98384973
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_V2Fe(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64915200
_cell_length_b 3.01092400
_cell_length_c 9.09366406
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.25083653
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6478363572288086,
2.8693477138029957,
7.483466000623084
],
[
2.620395041901947,
2.883615061485712,
2.3455733052820285
],
[
0.6549211435154375,
2.876481387644353,
4.634520906946807
],
[
0,
0,
0
],
[
2.2916062883561352,
5.738327237988372,
... | [
[
2.958389112099881,
0,
0.5599974920114994
],
[
1.309842287030875,
5.752962775288706,
1.1746633041911718
],
[
0,
0,
8.094378509702441
]
] | [
23,
23,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.654885 | 0.718 | 0.025625 | 12 | 12 | [
"Cu",
"Fe",
"O",
"V"
] |
mp-753397 | mp-753397 | Ga2CuO4 | # generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95704653
_cell_length_b 5.95704653
_cell_length_c 5.95704653
_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_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42453599
_cell_length_b 8.42453599
_cell_length_c 8.42453599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.15895362650594,
1.82396554656464,
5.957046529999999
],
[
2.5794768132529704,
1.8239655465646396,
7.446308162499999
],
[
3.4393024176706253,
4.255919608650828,
5.957046529999999
],
[
2.5794768132529695,
1.8239655465646405,
4.467784897499999
],
[
... | [
[
5.15895362650594,
0,
2.9785232649999998
],
[
1.719651208835312,
4.863908124172375,
2.9785232649999993
],
[
0,
0,
5.9570465299999995
]
] | [
31,
31,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.814332 | 0 | 0.07575 | 227 | 227 | [
"Cu",
"Ga",
"O"
] |
mp-977418 | mp-977418 | LiMgAu2 | # generated using pymatgen
data_LiMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57169141
_cell_length_b 4.57169141
_cell_length_c 4.57169141
_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_LiMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46534800
_cell_length_b 6.46534800
_cell_length_c 6.46534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6394672662153997,
1.8663852026608285,
4.57169141
],
[
0,
0,
0
],
[
1.3197336331076999,
0.9331926013304143,
2.285845704999999
],
[
3.959200899323099,
2.799577803991242,
6.8575371149999995
]
] | [
[
3.9592008993230996,
0,
2.2858457049999994
],
[
1.3197336331076992,
3.7327704053216553,
2.2858457049999994
],
[
0,
0,
4.57169141
]
] | [
3,
12,
79,
79
] | [
1,
1,
1
] | -0.586752 | 0 | 0 | 225 | 225 | [
"Li",
"Mg",
"Au"
] |
mp-1214019 | mp-1214019 | Ca3Ge4Au7 | # generated using pymatgen
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52444800
_cell_length_b 8.55935943
_cell_length_c 8.55935943
_cell_angle_alpha 69.21763627
_cell_angle_beta 74.67473917
_cell_angle_gamma 74.67473917
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52444800
_cell_length_b 9.72292600
_cell_length_c 13.34333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0019204500068162268,
0.00997185847869822,
8.552351587647774
],
[
2.3994954776754533,
5.433719905549755,
8.362818141871955
],
[
3.482144757483931,
2.448833841726274,
4.412145995558344
],
[
0.7886650094650753,
1.1036702089768666,
5.681471416725621
],
... | [
[
4.363563095374131,
0,
1.195803837338274
],
[
1.513356979366609,
7.858044506460379,
3.037025031082249
],
[
0,
0,
8.55935943
]
] | [
20,
20,
20,
32,
32,
32,
32,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.504392 | 0 | 0 | 44 | 44 | [
"Au",
"Ca",
"Ge"
] |
mp-2499 | mp-2499 | BaSi | # generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56749481
_cell_length_b 6.56749481
_cell_length_c 4.15761700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.67329708
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06112000
_cell_length_b 12.12076799
_cell_length_c 4.15761700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.1182127500000005,
4.018323679163564,
3.0559025936500093
],
[
1.03940425,
0.652000624398828,
1.561462345244405
],
[
3.1182127500000005,
2.604074754856015,
-0.33105189607120156
],
[
1.0394042500000003,
2.0662495487063763,
4.948416834965616
]
] | [
[
4.157617,
0,
2.545806175565311e-16
],
[
7.510454293893944e-16,
4.670324303562391,
-1.9501298711055868
],
[
0,
0,
6.56749481
]
] | [
56,
56,
14,
14
] | [
1,
1,
1
] | -0.385984 | 0 | 0 | 63 | 63 | [
"Ba",
"Si"
] |
mp-22125 | mp-22125 | Np(CoGe)2 | # generated using pymatgen
data_Np(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01580706
_cell_length_b 4.01580712
_cell_length_c 5.62210090
_cell_angle_alpha 110.92494289
_cell_angle_beta 110.92494443
_cell_angle_gamma 90.00000865
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Np(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01580709
_cell_length_b 4.01580709
_cell_length_c 9.70456911
_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
],
[
2.676122604165258,
0.9276641513061095,
1.376826124847587
],
[
0.5264461251943315,
2.782992453918329,
1.3768260523708498
],
[
2.008756791822403,
2.3274462744647404,
-0.36855223861091585
],
[
1.1938119375371863,
1.3832103307596981,... | [
[
3.7509608436507214,
0,
-1.43422438078627
],
[
-0.5483921142911315,
3.7106566052244383,
-1.4342245257397443
],
[
0,
0,
5.622101083744451
]
] | [
93,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.264415 | 0 | 0 | 139 | 139 | [
"Co",
"Ge",
"Np"
] |
mp-989577 | mp-989577 | LiTl2GaF6 | # generated using pymatgen
data_LiTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91884014
_cell_length_b 5.91884014
_cell_length_c 5.91884014
_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_LiTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37050400
_cell_length_b 8.37050400
_cell_length_c 8.37050400
_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
],
[
5.1258659221790435,
3.624534553025838,
8.87826021
],
[
1.7086219740596793,
1.208178184341947,
2.9594200699999997
],
[
3.4172439481193613,
2.4163563686838927,
5.91884014
],
[
4.212997042854228,
1.2909915498094804,
7.2971249303... | [
[
5.1258659221790435,
0,
2.9594200700000006
],
[
1.7086219740596813,
4.832712737367784,
2.9594200700000006
],
[
0,
0,
5.91884014
]
] | [
3,
81,
81,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.649131 | 4.2919 | 0.00194 | 225 | 225 | [
"F",
"Ga",
"Li",
"Tl"
] |
mp-1104657 | mp-1104657 | Eu(InSe2)2 | # generated using pymatgen
data_Eu(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57321391
_cell_length_b 6.57321391
_cell_length_c 11.26526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.87748466
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88097000
_cell_length_b 11.20182201
_cell_length_c 11.26526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8007837884796873,
2.931572068785948,
2.8163167500000004
],
[
1.8007837884796873,
2.931572068785948,
8.44895025
],
[
-0.7758186759503933,
4.520929729022388,
5.6326335
],
[
4.377386252909768,
1.3422144085495087,
5.6326335
],
[
-0.7817252467766065... | [
[
6.57321391,
0,
4.024932687496179e-16
],
[
-2.971646333040625,
5.863144137571896,
4.024932687496179e-16
],
[
0,
0,
11.265267
]
] | [
63,
63,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.21728 | 0 | 0.001532 | 66 | 66 | [
"Eu",
"In",
"Se"
] |
mp-1380 | mp-1380 | Zn3Ru | # generated using pymatgen
data_Zn3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24546582
_cell_length_b 8.24546582
_cell_length_c 8.24546582
_cell_angle_alpha 153.39761864
_cell_angle_beta 153.39761864
_cell_angle_gamma 37.97575046
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79406800
_cell_length_b 3.79406800
_cell_length_c 15.59361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1925558487560606,
2.318723506871217,
1.0288372532976429
],
[
1.2933686071929305,
1.3677937527789703,
5.4708264126551045
],
[
3.5891065681224994,
1.8432586298250937,
6.936114204443506
],
[
1.6397801158009866,
3.6865172596501874,
6.936114204485616
],
... | [
[
3.6922886802960084,
0,
-0.8729010770657378
],
[
-0.2063642243470177,
3.6865172596501874,
-0.8729010769815169
],
[
0,
0,
8.245465820000002
]
] | [
30,
30,
30,
30,
30,
30,
44,
44
] | [
1,
1,
1
] | -0.151523 | 0 | 0 | 139 | 139 | [
"Zn",
"Ru"
] |
mp-11191 | mp-11191 | CrSi2 | # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41025313
_cell_length_b 4.41025313
_cell_length_c 6.37054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41025313
_cell_length_b 4.41025313
_cell_length_c 6.37054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3076904979442228,
1.9096954986718517,
4.2470326666666685
],
[
2.205126998629483,
5.383351076408082e-17,
2.1235163333333342
],
[
1.102563499314741,
1.9096954986718508,
6.3705490000000005
],
[
-1.1058954462096713,
3.1847495310520806,
6.370549
],
[
... | [
[
4.410253997258966,
0,
1.2493232784989079e-15
],
[
-2.2051269986294844,
3.8193909973437026,
2.700501189542048e-16
],
[
0,
0,
6.370549
]
] | [
24,
24,
24,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.311966 | 0.4093 | 0.012945 | 181 | 181 | [
"Cr",
"Si"
] |
mp-555184 | mp-555184 | SmTiClO3 | # generated using pymatgen
data_SmTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30972736
_cell_length_b 5.30972736
_cell_length_c 10.16217241
_cell_angle_alpha 74.57740877
_cell_angle_beta 74.57740877
_cell_angle_gamma 43.95743361
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84766400
_cell_length_b 3.97446000
_cell_length_c 10.16217241
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.66518415
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2001980791641635,
3.6908855122559454,
9.268632104577739
],
[
3.4506933155030106,
1.131286338316038,
3.013375539851529
],
[
2.756299256796118,
0.9311469178298987,
6.486889766863091
],
[
2.894592137871056,
3.8910249327420847,
5.795117877566176
],
[
... | [
[
3.8973452854205433,
0,
0.7791225928715153
],
[
1.7535461092466311,
4.8221718505719835,
1.3656278130697772
],
[
0,
0,
10.137257238487974
]
] | [
62,
62,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.51057 | 3.2091 | 0 | 12 | 12 | [
"Cl",
"O",
"Sm",
"Ti"
] |
mp-1018895 | mp-1018895 | PrFeSi | # generated using pymatgen
data_PrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07009100
_cell_length_b 4.07009100
_cell_length_c 7.08246100
_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_PrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07009100
_cell_length_b 4.07009100
_cell_length_c 7.08246100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2461059788471125e-16,
2.0350455,
2.2189350313000005
],
[
2.0350455,
0,
4.8635259687
],
[
0,
0,
0
],
[
2.0350455,
2.0350455,
2.492211957694225e-16
],
[
-1.2461059788471125e-16,
2.0350455,
5.9635313164540005
],
[
2.0350455,
0... | [
[
4.070091,
0,
2.492211957694225e-16
],
[
-2.492211957694225e-16,
4.070091,
2.492211957694225e-16
],
[
0,
0,
7.082461
]
] | [
59,
59,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.533287 | 0 | 0 | 129 | 129 | [
"Pr",
"Fe",
"Si"
] |
mp-1184322 | mp-1184322 | Eu2TlZn | # generated using pymatgen
data_Eu2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49362006
_cell_length_b 5.49362006
_cell_length_c 5.49362006
_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_Eu2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76915200
_cell_length_b 7.76915200
_cell_length_c 7.76915200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.757614530699791,
3.3641414969294776,
8.240430089999998
],
[
1.5858715102332641,
1.121380498976493,
2.7468100300000002
],
[
3.171743020466527,
2.2427609979529857,
5.49362006
],
[
0,
0,
0
]
] | [
[
4.757614530699792,
0,
2.7468100299999993
],
[
1.5858715102332628,
4.485521995905969,
2.746810029999999
],
[
0,
0,
5.493620059999999
]
] | [
63,
63,
81,
30
] | [
1,
1,
1
] | -0.333548 | 0 | 0 | 225 | 225 | [
"Eu",
"Tl",
"Zn"
] |
mp-1009083 | mp-1009083 | MgSnP2 | # generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17400991
_cell_length_b 7.17400991
_cell_length_c 7.17400991
_cell_angle_alpha 131.24430631
_cell_angle_beta 131.24430631
_cell_angle_gamma 71.42521393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92217800
_cell_length_b 5.92217800
_cell_length_c 11.64994800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5177793907821897,
3.959415346705269,
1.142612441275268
],
[
2.1432450124706546,
2.6396102311368463,
-2.4443925135344364
],
[
3.7687106341591203,
1.3198051155684236,
1.14261244165586
],
[
0,
0,
0
],
[
3.246449551796145,
0.659902557784212,
... | [
[
5.394176255847585,
0,
-2.444392513153844
],
[
-1.107686230906275,
5.279220462273692,
-2.444392513915028
],
[
0,
0,
7.17400991
]
] | [
12,
12,
50,
50,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.30968 | 1.2147 | 0.010046 | 122 | 122 | [
"Mg",
"Sn",
"P"
] |
mp-1214059 | mp-1214059 | CaCrO2 | # generated using pymatgen
data_CaCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21450600
_cell_length_b 6.21453800
_cell_length_c 6.98871431
_cell_angle_alpha 63.60188085
_cell_angle_beta 63.60195867
_cell_angle_gamma 90.00118012
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21452200
_cell_length_b 6.21452200
_cell_length_c 10.86869200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9159854149335194,
0.6743964592807303,
3.860038538770268
],
[
1.2302678224097625,
3.371842028672974,
2.47848165571943
],
[
4.01353011459036,
3.37185281849841,
-2.397461572588613
],
[
1.2303108209735043,
3.3718042642839445,
-1.0158793243191429
],
[
... | [
[
5.566452139660325,
0,
-2.763095257298776
],
[
-1.3714072719637636,
5.39491271843536,
-2.7630854869716392
],
[
0,
0,
6.988755441152641
]
] | [
20,
20,
20,
20,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.605603 | 0.9952 | 0.071959 | 141 | 141 | [
"Ca",
"Cr",
"O"
] |
mp-1225928 | mp-1225928 | CsMgFeF6 | # generated using pymatgen
data_CsMgFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44035156
_cell_length_b 7.44035156
_cell_length_c 7.44035156
_cell_angle_alpha 120.45494093
_cell_angle_beta 119.60935960
_cell_angle_gamma 89.94588454
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsMgFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38913000
_cell_length_b 7.48424000
_cell_length_c 10.52721401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.260021847234512,
0.7879182988310426,
7.434009063316755
],
[
4.307147815631507,
5.31188969856034,
7.351630925286331
],
[
4.283584831433009,
3.0499039986956915,
3.672644214536911
],
[
1.0766890067820885,
3.0499039986956915,
1.8380789470295438
],
[
... | [
[
6.413791649301841,
0,
3.6691305350147347
],
[
2.153378013564177,
6.099807997391383,
3.6761578940590875
],
[
0,
0,
7.4403515595292635
]
] | [
55,
55,
12,
12,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.18818 | 3.4449 | 0 | 74 | 74 | [
"Cs",
"F",
"Fe",
"Mg"
] |
mp-20615 | mp-20615 | EuGePd | # generated using pymatgen
data_EuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07002800
_cell_length_b 6.19557900
_cell_length_c 8.03389267
_cell_angle_alpha 63.10763609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19557900
_cell_length_b 6.07002800
_cell_length_c 8.03389267
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.89236391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2174419286799996,
4.7819099421395785,
2.9919989219209544
],
[
5.25245592868,
3.9689759760367775,
5.293211779774699
],
[
3.8525860713199997,
1.0520140033113246,
2.531474879209481
],
[
0.8175720713199998,
1.8649479694141269,
0.23026202135573678
],
[
... | [
[
6.070028,
0,
3.716820180467405e-16
],
[
-3.572248143132774e-16,
5.833923945450904,
-2.085792545757024
],
[
0,
0,
7.60926634688746
]
] | [
63,
63,
63,
63,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.767565 | 0 | 0 | 14 | 14 | [
"Eu",
"Ge",
"Pd"
] |
mp-1102477 | mp-1102477 | Eu2Si | # generated using pymatgen
data_Eu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93857500
_cell_length_b 7.57694000
_cell_length_c 9.37899400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Eu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93857500
_cell_length_b 7.57694000
_cell_length_c 9.37899400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.2346437499999998,
3.92028602518,
7.6799892369
],
[
1.23464375,
0.13181602518,
6.388501763100001
],
[
3.7039312499999997,
3.6566539748199998,
1.6990047631000005
],
[
3.7039312499999997,
7.4451239748199995,
2.990492236900001
],
[
1.23464374999999... | [
[
4.938575,
0,
3.02400503304957e-16
],
[
-4.639537659165773e-16,
7.57694,
4.639537659165773e-16
],
[
0,
0,
9.378994
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.407327 | 0 | 0.002106 | 62 | 62 | [
"Eu",
"Si"
] |
mp-1210166 | mp-1210166 | Nd6Co2Sn | # generated using pymatgen
data_Nd6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69196826
_cell_length_b 8.69196826
_cell_length_c 8.69196826
_cell_angle_alpha 113.30110214
_cell_angle_beta 108.55310333
_cell_angle_gamma 106.63378354
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55671400
_cell_length_b 10.15002000
_cell_length_c 10.38496800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.7444687931019998,
5.40841313817781,
5.984646619363072
],
[
5.522929340342832,
1.6238108384410643,
-2.54642410351879
],
[
3.1216847469586377,
5.4084201704017865,
0.7923857764272818
],
[
0.6567758002821931,
1.6238038062170885,
2.645836739417
],
[
... | [
[
8.240239378868468,
0,
-2.7656404744467418
],
[
-4.461778831627637,
7.032223976618874,
-2.488105269708977
],
[
0,
0,
8.69196826
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
50,
50
] | [
1,
1,
1
] | -0.230561 | 0 | 0.028842 | 71 | 71 | [
"Co",
"Nd",
"Sn"
] |
mp-11392 | mp-11392 | TmGa2Pd | # generated using pymatgen
data_TmGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49704940
_cell_length_b 5.49704940
_cell_length_c 6.62556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.85646536
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39651200
_cell_length_b 10.07675000
_cell_length_c 6.62556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0008602052259357e-16,
0.8763850246118636,
1.6563910000000002
],
[
2.198256000663254,
4.1619899774685045,
4.969173000000001
],
[
-3.6496158214049876e-16,
3.748460310797756,
0.34579481072400065
],
[
2.198256000663254,
1.2899146912826118,
6.2797691892760... | [
[
4.396512001326508,
0,
1.245430487874575e-15
],
[
-2.1982560006632546,
5.038375002080368,
3.3659719762324393e-16
],
[
0,
0,
6.625564
]
] | [
69,
69,
31,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.793722 | 0 | 0 | 63 | 63 | [
"Tm",
"Ga",
"Pd"
] |
mp-1299167 | mp-1299167 | Ba2FeMoO6 | # generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78234494
_cell_length_b 5.79912065
_cell_length_c 10.02277212
_cell_angle_alpha 89.88158347
_cell_angle_beta 106.77982693
_cell_angle_gamma 119.90639363
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05383245
_cell_length_b 5.78234494
_cell_length_c 10.04297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.70664660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5027007657540064,
1.8595157774647189,
1.6653180491163884
],
[
4.034608887559294,
4.335016772759631,
6.6997280759111035
],
[
6.021842712853102,
3.0929027493104546,
10.025578922955352
],
[
4.544636152024208,
0.6190609834634154,
5.006965051484164
],
[... | [
[
5.536888316664172,
0,
1.666847555696501
],
[
3.0159849841819604,
4.952923724995123,
0.010528360638683695
],
[
0,
0,
10.021416888596738
]
] | [
56,
56,
56,
56,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.500985 | 0.8861 | 0.000128 | 15 | 15 | [
"Ba",
"Fe",
"Mo",
"O"
] |
mp-1223213 | mp-1223213 | La3Cd(FeO3)4 | # generated using pymatgen
data_La3Cd(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91702100
_cell_length_b 5.55583500
_cell_length_c 5.56084672
_cell_angle_alpha 89.50716039
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Cd(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55583500
_cell_length_b 7.91702100
_cell_length_c 5.56084672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.49283961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.0975406503135443,
5.3985928010445265,
7.917021
],
[
2.8443081876574867,
2.9411842840700495,
3.9585105
],
[
5.518362175618108,
0.17389236538635358,
3.9585105
],
[
2.7554707660971176,
2.6292656877544283,
7.917021
],
[
2.7926745161703987,
0.01... | [
[
5.555835,
0,
3.4019677746704176e-16
],
[
0.04783200013137276,
5.560641001098541,
3.405036568098529e-16
],
[
0,
0,
7.917021
]
] | [
57,
57,
57,
48,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46308 | 0 | 0.028764 | 6 | 6 | [
"Cd",
"Fe",
"La",
"O"
] |
mp-984784 | mp-984784 | Ba2ZnCd | # generated using pymatgen
data_Ba2ZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96849459
_cell_length_b 5.96849459
_cell_length_c 5.96849459
_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_Ba2ZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44072600
_cell_length_b 8.44072600
_cell_length_c 8.44072600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.168867937289987,
3.654941569515472,
8.952741884999998
],
[
1.722955979096662,
1.2183138565051574,
2.984247295
],
[
0,
0,
0
],
[
3.4459119581933253,
2.4366277130103144,
5.96849459
]
] | [
[
5.168867937289987,
0,
2.984247294999999
],
[
1.7229559790966613,
4.87325542602063,
2.984247294999999
],
[
0,
0,
5.968494589999999
]
] | [
56,
56,
30,
48
] | [
1,
1,
1
] | -0.241755 | 0 | 0.006668 | 225 | 225 | [
"Ba",
"Cd",
"Zn"
] |
mp-676341 | mp-676341 | Na2UF6 | # generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78311498
_cell_length_b 6.78311498
_cell_length_c 6.95055090
_cell_angle_alpha 80.68876939
_cell_angle_beta 80.68876939
_cell_angle_gamma 120.54991589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72665600
_cell_length_b 11.78111601
_cell_length_c 6.95055090
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.04499243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.358456520674098,
0.9806483152229802,
3.9326164619352055
],
[
3.17922826033705,
3.0006855900748293,
2.8351270934676025
],
[
3.17922826033705,
4.909909687774293,
6.310402543467601
],
[
6.358456520674099,
2.889872412922445,
7.407891911935206
],
[
... | [
[
6.358456520674099,
0,
2.194978736935206
],
[
3.1792282603370503,
5.890558002997274,
1.0974893684676017
],
[
0,
0,
6.9505509
]
] | [
11,
11,
11,
11,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.569683 | 0.2493 | 0.008861 | 15 | 15 | [
"F",
"Na",
"U"
] |
mp-561664 | mp-561664 | TeF4 | # generated using pymatgen
data_TeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57553300
_cell_length_b 6.22214700
_cell_length_c 9.83374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | # generated using pymatgen
data_TeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57553300
_cell_length_b 6.22214700
_cell_length_c 9.83374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te... | [
[
0.8603103174329997,
6.195422878634999,
6.1432277557870005
],
[
1.9274561825669998,
0.026724121365,
1.2263562557870002
],
[
3.648076817433,
3.1377976213650003,
3.6905152442130005
],
[
4.715222682567,
3.084349378635,
8.607386744213
],
[
3.907032447... | [
[
5.575533,
0,
3.41402932099522e-16
],
[
-3.809966203687153e-16,
6.222147,
3.809966203687153e-16
],
[
0,
0,
9.833743
]
] | [
52,
52,
52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.469213 | 4.0184 | 0 | 19 | 19 | [
"Te",
"F"
] |
mp-12376 | mp-12376 | KYbSiS4 | # generated using pymatgen
data_KYbSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65791400
_cell_length_b 6.90721600
_cell_length_c 9.16616028
_cell_angle_alpha 75.68695986
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KYbSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90721600
_cell_length_b 5.65791400
_cell_length_c 9.16616028
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.31304014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2434355,
1.7391875632777933,
-0.05790373623756843
],
[
1.4144784999999997,
4.953624936107618,
7.516465199557717
],
[
4.2434355,
1.6919965423446273,
4.66530460677156
],
[
1.4144784999999997,
5.000815957040785,
2.79325685654859
],
[
1.4144785,
... | [
[
5.657914,
0,
3.464473134975499e-16
],
[
-4.09816570233287e-16,
6.692812499385411,
-1.7075988166798497
],
[
0,
0,
9.16616028
]
] | [
19,
19,
70,
70,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.499513 | 0 | 0 | 11 | 11 | [
"K",
"S",
"Si",
"Yb"
] |
mp-1206262 | mp-1206262 | ErInCu4 | # generated using pymatgen
data_ErInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09898235
_cell_length_b 5.09898235
_cell_length_c 5.09898235
_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_ErInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21104999
_cell_length_b 7.21104999
_cell_length_c 7.21104999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.415848248548476,
3.122476241239366,
7.648473525000001
],
[
0,
0,
0
],
[
4.417673465824542,
1.5605928088631602,
5.09898235
],
[
2.9438958884668174,
3.644829046683817,
5.09898235
],
[
2.2070070997879565,
1.5605928088631598,
3.822653528480... | [
[
4.415848248548476,
0,
2.5494911750000004
],
[
1.4719494161828253,
4.163301654985822,
2.5494911750000004
],
[
0,
0,
5.09898235
]
] | [
68,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.282314 | 0 | 0 | 216 | 216 | [
"Cu",
"Er",
"In"
] |
mp-4316 | mp-4316 | Sr(NiAs)2 | # generated using pymatgen
data_Sr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96158831
_cell_length_b 5.96158831
_cell_length_c 5.96158831
_cell_angle_alpha 139.06252645
_cell_angle_beta 139.06252645
_cell_angle_gamma 59.27952453
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16949000
_cell_length_b 4.16949000
_cell_length_c 10.36305201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7936216692312565,
0.967035670770606,
1.5227391885149837
],
[
0.5683820214987829,
2.901107012311818,
1.522739188482975
],
[
2.148253118302681,
2.4716658116360075,
-0.20625283834204414
],
[
1.213747210423668,
1.3964730033037334,
... | [
[
3.906241493097493,
0,
-1.4580549664690114
],
[
-0.5442378023674538,
3.868142683082424,
-1.4580549665330287
],
[
0,
0,
5.961588309999999
]
] | [
38,
28,
28,
33,
33
] | [
1,
1,
1
] | -0.662693 | 0 | 0 | 139 | 139 | [
"Sr",
"Ni",
"As"
] |
mp-1185454 | mp-1185454 | LiScIn2 | # generated using pymatgen
data_LiScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95152938
_cell_length_b 4.95152938
_cell_length_c 4.95152938
_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_LiScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00252000
_cell_length_b 7.00252000
_cell_length_c 7.00252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.858766820443341,
2.021453404566591,
4.95152938
],
[
0,
0,
0
],
[
4.288150230665011,
3.0321801068498866,
7.42729407
],
[
1.42938341022167,
1.0107267022832946,
2.47576469
]
] | [
[
4.288150230665011,
0,
2.4757646900000005
],
[
1.4293834102216703,
4.042906809133182,
2.47576469
],
[
0,
0,
4.951529379999999
]
] | [
3,
21,
49,
49
] | [
1,
1,
1
] | -0.345728 | 0 | 0.011222 | 225 | 225 | [
"In",
"Li",
"Sc"
] |
mp-30494 | mp-30494 | ScCd3 | # generated using pymatgen
data_ScCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39917738
_cell_length_b 6.39917738
_cell_length_c 4.91142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39917738
_cell_length_b 6.39917738
_cell_length_c 4.91142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6835665000000013,
3.694567020083265,
-4.1075261204187916e-7
],
[
1.2278555000000007,
1.8472835100416323,
3.199588484623694
],
[
3.6835665000000004,
0.9253006156128334,
4.796509701483799
],
[
1.2278555000000018,
4.616549914512064,
1.5969206011000434
]... | [
[
4.911422,
0,
3.0073786157809457e-16
],
[
2.1217355473767906e-15,
5.541850530124898,
-3.1995893061289187
],
[
0,
0,
6.39917738
]
] | [
21,
21,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.214402 | 0 | 0 | 194 | 194 | [
"Sc",
"Cd"
] |
mp-582828 | mp-582828 | La3Ge3Cl2 | # generated using pymatgen
data_La3Ge3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35579091
_cell_length_b 9.35579091
_cell_length_c 10.85859871
_cell_angle_alpha 81.92517062
_cell_angle_beta 81.92517062
_cell_angle_gamma 26.76677445
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La3Ge3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.20343199
_cell_length_b 4.33109200
_cell_length_c 10.85859871
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.30180738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.165545999081488,
3.309560219997816,
1.124718013033305
],
[
2.165545999081487,
0.5771803854975371,
8.943314820004648
],
[
1.31300723997043e-15,
6.901739428494097,
4.525389658484695
],
[
1.029300876875845e-15,
5.696781032343373,
8.41970744968225
],
[... | [
[
4.331091998162974,
0,
2.6520289761815004e-16
],
[
-2.165545999081485,
9.006341252341187,
-1.3141732472844447
],
[
0,
0,
10.85859871
]
] | [
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.572284 | 0 | 0 | 12 | 12 | [
"Cl",
"Ge",
"La"
] |
mp-1047 | mp-1047 | Ca3N2 | # generated using pymatgen
data_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60442118
_cell_length_b 6.60442118
_cell_length_c 6.60442117
_cell_angle_alpha 55.95518209
_cell_angle_beta 55.95518209
_cell_angle_gamma 55.95518226
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19661399
_cell_length_b 6.19661399
_cell_length_c 16.65446898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.987984410211657,
2.298049247278285,
8.441444074840856
],
[
1.7471958986933924,
3.8308567631648036,
7.279175569808867
],
[
2.5604761099252307,
0.25585526149825094,
6.406812849912432
],
[
5.689329236370831,
1.276952254388268,
5.139233489840855
],
[
... | [
[
5.472422775824823,
0,
2.906993944824861
],
[
1.964102359239402,
5.107809017553072,
2.906993944824861
],
[
0,
0,
6.60442117
]
] | [
20,
20,
20,
20,
20,
20,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.919755 | 0.795 | 0.01364 | 167 | 167 | [
"Ca",
"N"
] |
mp-11605 | mp-11605 | KTb2CuS4 | # generated using pymatgen
data_KTb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07370565
_cell_length_b 7.07370565
_cell_length_c 13.77138500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.38747094
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KTb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97219200
_cell_length_b 13.57832601
_cell_length_c 13.77138500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9860960010359294,
5.306246864165612,
10.328538750000002
],
[
-1.8359964628397203e-16,
1.4829161400279813,
3.442846250000002
],
[
-1.7801258464419825e-15,
4.966041906025471,
0.8690983359650019
],
[
1.9860960010359312,
1.823121098168123,
7.75479083596500... | [
[
3.9721920020718637,
0,
1.1252304148332173e-15
],
[
-1.9860960010359348,
6.789163004193594,
4.331395491191524e-16
],
[
0,
0,
13.771385
]
] | [
19,
19,
65,
65,
65,
65,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.911691 | 1.0077 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"Tb"
] |
mp-1218957 | mp-1218957 | SmZnSi | # generated using pymatgen
data_SmZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16530393
_cell_length_b 4.16530393
_cell_length_c 4.16928500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999892
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16530393
_cell_length_b 4.16530393
_cell_length_c 4.16928500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.082651998997615,
1.2024196660782085,
4.169285000000001
],
[
-9.68310764829699e-16,
2.4048393321564183,
2.0846425000000006
],
[
0,
0,
2.0846425
]
] | [
[
4.16530399799523,
0,
1.179934591058531e-15
],
[
-2.0826519989976164,
3.607258998234627,
2.5505130626751955e-16
],
[
0,
0,
4.169285
]
] | [
62,
30,
14
] | [
1,
1,
1
] | -0.622183 | 0 | 0 | 187 | 187 | [
"Si",
"Sm",
"Zn"
] |
mp-2545 | mp-2545 | YbHg | # generated using pymatgen
data_YbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75450000
_cell_length_b 3.75450000
_cell_length_c 3.75450000
_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_YbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75450000
_cell_length_b 3.75450000
_cell_length_c 3.75450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.8772499999999999,
1.87725,
1.8772500000000003
],
[
0,
0,
0
]
] | [
[
3.7545,
0,
2.298968203699369e-16
],
[
-2.298968203699369e-16,
3.7545,
2.298968203699369e-16
],
[
0,
0,
3.7545
]
] | [
70,
80
] | [
1,
1,
1
] | -0.637793 | 0 | 0 | 221 | 221 | [
"Hg",
"Yb"
] |
mp-2809 | mp-2809 | Sb2S3 | # generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87034000
_cell_length_b 11.23080100
_cell_length_c 12.13389700
_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_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87034000
_cell_length_b 11.23080100
_cell_length_c 12.13389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9027549999999995,
5.240246823396,
10.423672753438
],
[
0.9675849999999997,
5.990554176603999,
1.7102242465620001
],
[
0.9675849999999994,
10.855647323396,
7.777172746562001
],
[
2.902755,
0.375153676604,
4.356724253438
],
[
0.9675849999999999,
... | [
[
3.87034,
0,
2.3698997463059836e-16
],
[
-6.876882248255447e-16,
11.230801,
6.876882248255447e-16
],
[
0,
0,
12.133897
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.551105 | 1.3091 | 0 | 62 | 62 | [
"Sb",
"S"
] |
mp-1095346 | mp-1095346 | EuCdPt | # generated using pymatgen
data_EuCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40957600
_cell_length_b 7.46904000
_cell_length_c 8.69556200
_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_EuCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40957600
_cell_length_b 7.46904000
_cell_length_c 8.69556200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.102394,
0.25042197312000003,
2.7930753833340005
],
[
1.1023939999999999,
3.9849419731199998,
1.5547056166660005
],
[
3.3071819999999996,
7.21861802688,
5.902486616666001
],
[
3.307182,
3.48409802688,
7.140856383334001
],
[
1.102394,
1.05270... | [
[
4.409576,
0,
2.700086566998495e-16
],
[
-4.573467964351773e-16,
7.46904,
4.573467964351773e-16
],
[
0,
0,
8.695562
]
] | [
63,
63,
63,
63,
48,
48,
48,
48,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.741972 | 0 | 0 | 62 | 62 | [
"Cd",
"Eu",
"Pt"
] |
mp-505090 | mp-505090 | Na(CuO)2 | # generated using pymatgen
data_Na(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98108100
_cell_length_b 6.20003400
_cell_length_c 13.29617400
_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_Na(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98108100
_cell_length_b 6.20003400
_cell_length_c 13.29617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2358107499999997,
5.2780579440299995,
12.265560960912001
],
[
0.7452702499999999,
0.92197605597,
1.0306130390880002
],
[
2.23581075,
2.17804094403,
7.678700039088001
],
[
0.7452702499999998,
4.0219930559699995,
5.617473960912
],
[
2.23581075,
... | [
[
2.981081,
0,
1.8253856523244954e-16
],
[
-3.7964258963523803e-16,
6.200034,
3.7964258963523803e-16
],
[
0,
0,
13.296174
]
] | [
11,
11,
11,
11,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.126376 | 0 | 0 | 62 | 62 | [
"Cu",
"Na",
"O"
] |
mp-819 | mp-819 | HfCr2 | # generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01674301
_cell_length_b 5.01674301
_cell_length_c 5.01674301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09474600
_cell_length_b 7.09474600
_cell_length_c 7.09474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.896417927278673,
2.048076757529033,
5.016743009999999
],
[
1.4482089636393363,
1.024038378764516,
2.5083715049999995
],
[
2.896417927278673,
3.584134325675809,
7.5251145149999985
],
[
5.068731372737678,
3.584134325675809,
6.270928762499999
],
[
... | [
[
4.34462689091801,
0,
2.5083715049999995
],
[
1.4482089636393363,
4.0961535150580675,
2.508371505
],
[
0,
0,
5.016743009999999
]
] | [
72,
72,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.10348 | 0 | 0 | 227 | 227 | [
"Hf",
"Cr"
] |
mp-1271310 | mp-1271310 | Cr2NiO4 | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94522398
_cell_length_b 6.01420550
_cell_length_c 5.98732972
_cell_angle_alpha 59.99881371
_cell_angle_beta 90.10557082
_cell_angle_gamma 119.69490268
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94522398
_cell_length_b 5.98732972
_cell_length_c 8.55195753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8783654628003278,
4.9050709805656485,
1.5588662143498855
],
[
3.457184279710284,
4.90771207180692,
-2.921585586979155
],
[
-0.851265243340048,
2.4622677642341624,
1.5160455675238271
],
[
-1.7031983412451526,
4.904501525948572,
3.0273540935659535
],
... | [
[
5.166923027252491,
0,
-2.940849299575718
],
[
-1.7051026275835777,
4.909091526525874,
-2.973476515729478
],
[
0,
0,
6.000705150938536
]
] | [
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.030438 | 2.7948 | 0.010379 | 46 | 46 | [
"Cr",
"Ni",
"O"
] |
mp-680111 | mp-680111 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35149010
_cell_length_b 4.35149010
_cell_length_c 29.30578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35149010
_cell_length_b 4.35149010
_cell_length_c 29.30578000
_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,
12.820458188159998
],
[
2.0903686189324075e-16,
2.512333999851109,
20.14915973322
],
[
2.0903686189324075e-16,
2.512333999851109,
5.496035286980002
],
[
2.0903686189324075e-16,
2.512333999851109,
27.47276207256
],
[
2.17574500001271,
1.... | [
[
4.35149000002542,
0,
1.2326767928935112e-15
],
[
-2.1757450000127094,
3.7685009997766628,
2.6645192112431983e-16
],
[
0,
0,
29.30578
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837307 | 2.3871 | 0.001802 | 156 | 156 | [
"Cd",
"I"
] |
mp-20122 | mp-20122 | DyGe | # generated using pymatgen
data_DyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79186899
_cell_length_b 5.79186899
_cell_length_c 3.96400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.35552195
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30600200
_cell_length_b 10.75366600
_cell_length_c 3.96400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
2.97300375,
3.4445747842639944,
2.8104973683010885
],
[
0.9910012500000001,
0.55286605531845,
1.380709275538133
],
[
2.97300375,
2.3396181771499736,
0.051015533897785355
],
[
0.9910012500000002,
1.6578226624324714,
4.140191109941435
]
] | [
[
3.964005,
0,
2.4272530175270517e-16
],
[
6.428375154874918e-16,
3.9974408395824446,
-1.6006623461607792
],
[
0,
0,
5.79186899
]
] | [
66,
66,
32,
32
] | [
1,
1,
1
] | -0.869639 | 0 | 0 | 63 | 63 | [
"Dy",
"Ge"
] |
mp-755115 | mp-755115 | CuReO4 | # generated using pymatgen
data_CuReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78284900
_cell_length_b 4.93880617
_cell_length_c 5.87079727
_cell_angle_alpha 90.07757622
_cell_angle_beta 94.61580650
_cell_angle_gamma 92.18327112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78284900
_cell_length_b 4.93880617
_cell_length_c 5.87079727
_cell_angle_alpha 90.07757622
_cell_angle_beta 94.61580650
_cell_angle_gamma 92.18327112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2796223381853364,
3.7109288701908563,
3.71176137239877
],
[
2.298413440351732,
1.2242435452318283,
1.7674544004234494
],
[
0.0276801688911591,
1.2499261824816879,
4.833483340691391
],
[
4.5503556096459095,
3.6852462329409965,
0.645732432130829
],
[... | [
[
4.767336860496979,
0,
-0.38489455094584846
],
[
-0.18930108195991008,
4.935172415422684,
-0.006686946231931539
],
[
0,
0,
5.87079727
]
] | [
29,
29,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.713341 | 0.2027 | 0.056393 | 2 | 2 | [
"Cu",
"Re",
"O"
] |
mp-1106152 | mp-1106152 | Nd5Pb3 | # generated using pymatgen
data_Nd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42516224
_cell_length_b 9.42516224
_cell_length_c 6.91315400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42516224
_cell_length_b 9.42516224
_cell_length_c 6.91315400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.9131540000000005,
2.7208099326982484,
4.712581198828575
],
[
6.913154000000001,
5.441619865396498,
1.5765714709385787e-7
],
[
3.456577000000002,
5.441619865396498,
1.5765714664976866e-7
],
[
3.4565770000000007,
2.7208099326982484,
4.712581198828574
]... | [
[
6.913154,
0,
4.2330859590563606e-16
],
[
3.125042323217417e-15,
8.162429798094747,
-4.712580883514281
],
[
0,
0,
9.42516224
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.53861 | 0 | 0 | 193 | 193 | [
"Nd",
"Pb"
] |
mp-1215596 | mp-1215596 | YbYAl6 | # generated using pymatgen
data_YbYAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08097043
_cell_length_b 6.08097043
_cell_length_c 9.74802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000471
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbYAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08097043
_cell_length_b 6.08097043
_cell_length_c 9.74802200
_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,
4.874011
],
[
0,
0,
0
],
[
3.0404849985429134,
1.7554249990045103,
7.311016500000002
],
[
2.6055028499701186e-16,
3.5108499980090206,
2.437005500000001
],
[
-1.4183923327902663,
4.329762781744621,
7.311016500000001
],
[
1.41... | [
[
6.080969997085827,
0,
1.7225986026960036e-15
],
[
-3.0404849985429148,
5.266274997013531,
3.723520486404602e-16
],
[
0,
0,
9.748022
]
] | [
70,
70,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.315624 | 0 | 0.032145 | 194 | 194 | [
"Al",
"Y",
"Yb"
] |
mp-12448 | mp-12448 | LiSm2OsO6 | # generated using pymatgen
data_LiSm2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82385600
_cell_length_b 5.41668900
_cell_length_c 9.39443343
_cell_angle_alpha 55.52612457
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSm2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41668900
_cell_length_b 5.82385600
_cell_length_c 9.39443343
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47387543
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7081225575897063,
2.911928,
3.837957409970722
],
[
2.602868666266424,
5.387701600304,
1.9162346847996414
],
[
0.10525389132328156,
2.4757677764480004,
1.9217227251710811
],
[
5.3109912238561305,
3.3480823996959996,
5.754192... | [
[
5.416245115179413,
0,
-0.06934388953722076
],
[
-3.566083304547554e-16,
5.823856,
3.566083304547554e-16
],
[
0,
0,
7.745258709478665
]
] | [
3,
3,
62,
62,
62,
62,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.842935 | 0.3964 | 0 | 14 | 14 | [
"Li",
"O",
"Os",
"Sm"
] |
mp-1225367 | mp-1225367 | Eu2CuSi3 | # generated using pymatgen
data_Eu2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07778734
_cell_length_b 4.07659900
_cell_length_c 8.77888300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00411880
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07702306
_cell_length_b 4.07702306
_cell_length_c 8.77888300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.076366660400359,
0.000275465891042448,
8.711189033187
],
[
4.076366660400359,
0.000275465891042448,
4.457135466813001
],
[
2.038412933156892,
1.1772046625742243,
6.58416225
],
[
2.0388477703835575,
1.1772046625742243,
2.1947207500000014
],
[
0.... | [
[
4.076599,
0,
2.4961969583786505e-16
],
[
-2.0379592005293286,
3.531613987722674,
2.496716285472008e-16
],
[
0,
0,
8.778883
]
] | [
63,
63,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.412908 | 0 | 0.077715 | 187 | 187 | [
"Cu",
"Eu",
"Si"
] |
mp-761033 | mp-761033 | Hf3N2O3 | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62843789
_cell_length_b 5.62843789
_cell_length_c 10.57302330
_cell_angle_alpha 89.70653202
_cell_angle_beta 89.70653202
_cell_angle_gamma 42.16718783
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50330200
_cell_length_b 4.04943200
_cell_length_c 10.57302330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31452345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0247159993261756,
3.7237635758138437,
5.998809695370543
],
[
2.0247159993261756,
3.7090066588570765,
9.930201670780091
],
[
2.0247159993261756,
3.2233728016826553,
2.6407244165459387
],
[
3.287548657140797e-17,
2.0214350444836158,
8.009980046235995
]... | [
[
4.049431998652351,
0,
2.4795619677572357e-16
],
[
-2.0247159993261756,
5.251571870735778,
0.028828634323742386
],
[
0,
0,
10.5730233
]
] | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.111771 | 3.1674 | 0 | 8 | 8 | [
"Hf",
"N",
"O"
] |
mp-10638 | mp-10638 | ZrSb | # generated using pymatgen
data_ZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60776358
_cell_length_b 5.60776358
_cell_length_c 14.21265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20213069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81734000
_cell_length_b 10.54589801
_cell_length_c 14.21265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.541825094849387e-17,
4.017280565617151,
3.553164499999999
],
[
1.9086700013487155,
1.2556684380359207,
10.6594935
],
[
-1.5564212148845854e-16,
0.7513741412245473,
1.5381222740760006
],
[
1.9086700013487152,
4.5215748624285235,
12.674535725924
],
... | [
[
3.8173400026974305,
0,
1.0813644135414968e-15
],
[
-1.908670001348715,
5.272949003653071,
3.4337648593110516e-16
],
[
0,
0,
14.212658
]
] | [
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.803324 | 0 | 0.005146 | 63 | 63 | [
"Zr",
"Sb"
] |
mp-761285 | mp-761285 | Sc2V2O7 | # generated using pymatgen
data_Sc2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52456762
_cell_length_b 5.52456762
_cell_length_c 5.19295838
_cell_angle_alpha 84.28516513
_cell_angle_beta 84.28516513
_cell_angle_gamma 110.26780452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31635400
_cell_length_b 9.06570801
_cell_length_c 5.19295838
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.03150867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3498555223891358,
1.6102999072199675,
2.9305762838930414
],
[
2.0729042135299873,
3.5184684214313466,
0.1631324980858701
],
[
0.00001550385815838544,
3.8280511352853974,
2.6394618712005418
],
[
4.422744232060965,
1.3007171933659172,
0.45424691077836954... | [
[
5.167148447333518,
0,
-0.5171012083055354
],
[
-0.7443887114143949,
5.128768328651314,
-1.9137576297155525
],
[
0,
0,
5.52456762
]
] | [
21,
21,
23,
23,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.122697 | 0.6345 | 0.03415 | 12 | 12 | [
"Sc",
"V",
"O"
] |
mp-753597 | mp-753597 | Li2VF6 | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23021800
_cell_length_b 5.20005500
_cell_length_c 9.21503242
_cell_angle_alpha 55.99188280
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20005500
_cell_length_b 5.23021800
_cell_length_c 9.21503242
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.00811720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.1908764206901,
1.246418481798,
3.8309610174359703
],
[
2.557980293067125,
1.5347394792660003,
1.7369526998528755
],
[
2.5908960446280695,
3.9837995182019994,
7.634815335033466
],
[
5.157960669129155,
3.695478520734,
5.572114834275775
],
[
0.006... | [
[
5.199960752124061,
0,
0.03130781682540389
],
[
-3.202584866271436e-16,
5.230218,
3.202584866271436e-16
],
[
0,
0,
7.639016452020395
]
] | [
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.11269 | 2.0221 | 0.03841 | 7 | 7 | [
"F",
"Li",
"V"
] |
mp-755255 | mp-755255 | Cu3OF5 | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61220700
_cell_length_b 5.88329400
_cell_length_c 7.62943713
_cell_angle_alpha 88.85585386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88329400
_cell_length_b 4.61220700
_cell_length_c 7.62943713
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.14414614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.12470024065899969,
3.2791412928498374,
5.083685521638927
],
[
2.197038641071,
0.5576015433794342,
5.071480283544963
],
[
4.503142141071,
5.324519467838694,
2.4404804666068594
],
[
2.3645770603459995,
4.440960188622608,
-0.008188023854955992
],
[
... | [
[
4.612207,
0,
2.824162269777508e-16
],
[
-3.601760334292836e-16,
5.8821210112181275,
-0.11747637984817892
],
[
0,
0,
7.62943713
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.597752 | 0 | 0.028743 | 4 | 4 | [
"Cu",
"F",
"O"
] |
mp-18757 | mp-18757 | Sr2CdWO6 | # generated using pymatgen
data_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89135962
_cell_length_b 5.89135962
_cell_length_c 5.89135962
_cell_angle_alpha 120.80467911
_cell_angle_beta 120.80467911
_cell_angle_gamma 88.61181538
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81956000
_cell_length_b 5.81956000
_cell_length_c 8.43195799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04053546247654233,
3.592172558095882,
0.07136210338027027
],
[
3.386975340834778,
1.1973908526986274,
0.07136210384888718
],
[
1.7137554016556604,
2.3947817053972544,
-2.8743177063854204
],
[
0,
0,
0
],
[
0.12029397289217438,
4.015459803651... | [
[
5.060195280013896,
0,
-2.8743177059168055
],
[
-1.6326844767025752,
4.78956341079451,
-2.874317706854038
],
[
0,
0,
5.89135962
]
] | [
38,
38,
48,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59899 | 3.4778 | 0.02387 | 87 | 87 | [
"Cd",
"O",
"Sr",
"W"
] |
mp-1078258 | mp-1078258 | Cs2AgBiCl6 | # generated using pymatgen
data_Cs2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74857652
_cell_length_b 7.74857652
_cell_length_c 7.74857652
_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_Cs2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95814200
_cell_length_b 10.95814200
_cell_length_c 10.95814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.236821369829209,
1.5816715589092127,
3.8742882600000015
],
[
6.710464109487622,
4.745014676727644,
11.62286478
],
[
4.473642739658414,
3.1633431178184286,
7.74857652
],
[
0,
0,
0
],
[
3.351263933633733,
4.750626447418653,
5.804559402626... | [
[
6.710464109487622,
0,
3.8742882599999997
],
[
2.236821369829206,
6.326686235636859,
3.874288260000001
],
[
0,
0,
7.74857652
]
] | [
55,
55,
47,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.706946 | 2.1138 | 0 | 225 | 225 | [
"Ag",
"Bi",
"Cl",
"Cs"
] |
mp-20086 | mp-20086 | MnSn2 | # generated using pymatgen
data_MnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41101008
_cell_length_b 5.41101008
_cell_length_c 5.41101008
_cell_angle_alpha 104.54056818
_cell_angle_beta 104.54056818
_cell_angle_gamma 119.85912242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62239800
_cell_length_b 6.62239800
_cell_length_c 5.42252800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.5255538235613505,
1.0488750037075543,
-0.6792588039908043
],
[
1.5766614706840514,
3.146625011122663,
-2.0377764119724135
],
[
1.2478408025790895,
0.6869627814282697,
2.026246235986318
],
[
0.8543744916663131,
3.5085372334019467,
0.6677286280504638
]... | [
[
5.237696058113278,
0,
-1.3585176081142145
],
[
-3.1354807638678763,
4.195500014830217,
-1.358517607849003
],
[
0,
0,
5.41101008
]
] | [
25,
25,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.009676 | 0 | 0.009676 | 140 | 140 | [
"Mn",
"Sn"
] |
mp-1189736 | mp-1189736 | ErNiO3 | # generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55904100
_cell_length_b 5.18140200
_cell_length_c 9.05827700
_cell_angle_alpha 55.06460695
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18140200
_cell_length_b 5.55904100
_cell_length_c 9.05827700
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.93539305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.483683554521218,
3.201446152859,
1.8458779897935547
],
[
5.074383752834354,
5.137115347140999,
5.5568210359629795
],
[
2.697716842105056,
2.3575948471409998,
5.576008102545292
],
[
0.10701664379191991,
0.421925652859,
1.8650650563758675
],
[
-1... | [
[
5.181400396626273,
0,
-0.004076204742006414
],
[
-3.4039308834894507e-16,
5.559041,
3.4039308834894507e-16
],
[
0,
0,
7.425962297080853
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.515981 | 0.3644 | 0.001577 | 14 | 14 | [
"Er",
"Ni",
"O"
] |
mp-7480 | mp-7480 | RbLuO2 | # generated using pymatgen
data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81955049
_cell_length_b 6.81955049
_cell_length_c 6.81955034
_cell_angle_alpha 29.03311988
_cell_angle_beta 29.03311988
_cell_angle_gamma 29.03311554
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41877423
_cell_length_b 3.41877423
_cell_length_c 19.58296097
_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
],
[
2.4267518399541674,
1.4637378317236227,
4.266724396639101
],
[
3.767192486271251,
2.272248060454483,
5.909348972761876
],
[
1.0863111936370833,
0.6552276029927623,
2.6240998205163275
]
] | [
[
3.309630923321602,
0,
0.8569492266391007
],
[
1.543872756586732,
2.927475663447245,
0.8569492266391007
],
[
0,
0,
6.81955034
]
] | [
37,
71,
8,
8
] | [
1,
1,
1
] | -3.105257 | 3.6905 | 0 | 166 | 166 | [
"Rb",
"Lu",
"O"
] |
mp-11703 | mp-11703 | KSbS2 | # generated using pymatgen
data_KSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48603911
_cell_length_b 6.48603911
_cell_length_c 6.97694989
_cell_angle_alpha 68.97965401
_cell_angle_beta 68.97965401
_cell_angle_gamma 93.73826911
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86858200
_cell_length_b 9.46694600
_cell_length_c 6.97694989
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.64601792
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.2947637931430583,
5.063459384899492,
2.9061737848105627
],
[
5.0021247843675845,
0.8391985926408418,
-0.582301160189438
],
[
1.7238749711024648,
3.4535979613950287,
-0.582301160189438
],
[
2.9834860201220614,
2.449060016145305,
2.9061737848105627
],... | [
[
6.054413375964111,
0,
-2.3265386326894384
],
[
-1.3470523847395848,
5.902657977540334,
-2.3265386326894384
],
[
0,
0,
6.97694989
]
] | [
19,
19,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.990551 | 1.9033 | 0 | 15 | 15 | [
"K",
"S",
"Sb"
] |
mp-1220271 | mp-1220271 | Nd6Cd5Si7 | # generated using pymatgen
data_Nd6Cd5Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31890500
_cell_length_b 5.89573815
_cell_length_c 17.58681752
_cell_angle_alpha 98.66886670
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.48598080
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd6Cd5Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97205379
_cell_length_b 4.31890500
_cell_length_c 17.58681752
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.32184825
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.159454542366631,
1.2640651750865943,
16.276806343672085
],
[
0.000004027098686588793,
3.150356240194572,
4.289458532477875
],
[
2.159447703582181,
5.155253397495545,
9.877039224111915
],
[
2.1594522695659997,
2.4877775357495917,
12.57411982825729
],
... | [
[
4.318905,
0,
2.64456659203575e-16
],
[
-2.1594530014405593,
5.413578538180439,
-0.8886273003272618
],
[
0,
0,
17.58681752
]
] | [
60,
60,
60,
60,
60,
60,
48,
48,
48,
48,
48,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.455343 | 0 | 0.052009 | 8 | 8 | [
"Cd",
"Nd",
"Si"
] |
mp-12689 | mp-12689 | Er2InPd2 | # generated using pymatgen
data_Er2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70508700
_cell_length_b 7.70508700
_cell_length_c 3.68009400
_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_Er2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70508700
_cell_length_b 7.70508700
_cell_length_c 3.68009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8400469999999995,
2.519987228785,
6.372530728785
],
[
1.8400469999999993,
6.372530728785,
5.1850997712149995
],
[
1.8400469999999998,
1.3325562712149999,
2.519987228785
],
[
1.8400469999999998,
5.1850997712149995,
1.3325562712150003
],
[
0,
... | [
[
3.680094,
0,
2.25340766883069e-16
],
[
-4.718005065850941e-16,
7.705087,
4.718005065850941e-16
],
[
0,
0,
7.705087
]
] | [
68,
68,
68,
68,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.883197 | 0 | 0 | 127 | 127 | [
"Er",
"In",
"Pd"
] |
mp-31276 | mp-31276 | Cd2PCl2 | # generated using pymatgen
data_Cd2PCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11777300
_cell_length_b 7.85369800
_cell_length_c 8.14137521
_cell_angle_alpha 60.35825975
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd2PCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85369800
_cell_length_b 9.11777300
_cell_length_c 8.14137521
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.64174025
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.461676648862799,
1.8966808982798518,
3.8220245572320004
],
[
5.405282351881101,
1.6412956025443564,
8.380911057232
],
[
-0.43515464737499976,
5.179272103368565,
5.295748442768001
],
[
-1.3787603503933021,
5.4346573991040605,
0.7368619427680003
],
[... | [
[
7.853698,
0,
4.809003058584984e-16
],
[
-3.8271759985122014,
7.075953001648418,
4.925927184537625e-16
],
[
0,
0,
9.117773
]
] | [
48,
48,
48,
48,
48,
48,
48,
48,
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.940074 | 1.3983 | 0.014563 | 14 | 14 | [
"Cd",
"Cl",
"P"
] |
mp-1113391 | mp-1113391 | CsRb2LuCl6 | # generated using pymatgen
data_CsRb2LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25783482
_cell_length_b 8.25783482
_cell_length_c 8.25783482
_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_CsRb2LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.67834200
_cell_length_b 11.67834200
_cell_length_c 11.67834200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.767663156250463,
3.371246948197964,
8.25783482
],
[
2.3838315781252324,
1.685623474098982,
4.1289174100000015
],
[
7.151494734375697,
5.056870422296945,
12.386752229999997
],
[
0,
0,
0
],
[
3.4378665487090823,
5.251863345780714,
5.95455... | [
[
7.151494734375698,
0,
4.128917409999999
],
[
2.383831578125231,
6.742493896395925,
4.128917409999999
],
[
0,
0,
8.25783482
]
] | [
55,
37,
37,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.430467 | 4.4525 | 0.075984 | 225 | 225 | [
"Cl",
"Cs",
"Lu",
"Rb"
] |
mp-13798 | mp-13798 | K2NaTlF6 | # generated using pymatgen
data_K2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28717348
_cell_length_b 6.28717348
_cell_length_c 6.28717348
_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_K2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89140600
_cell_length_b 8.89140600
_cell_length_c 8.89140600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8149506505599404,
1.2833639125298675,
3.143586740000001
],
[
5.444851951679814,
3.8500917375896044,
9.43076022
],
[
3.629901301119876,
2.566727825059736,
6.28717348
],
[
0,
0,
0
],
[
2.7076304981365418,
3.8710157028194914,
4.68975359089... | [
[
5.444851951679816,
0,
3.1435867399999995
],
[
1.8149506505599367,
5.133455650119473,
3.1435867400000004
],
[
0,
0,
6.28717348
]
] | [
19,
19,
11,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.701981 | 3.6375 | 0 | 225 | 225 | [
"K",
"Na",
"Tl",
"F"
] |
mp-21367 | mp-21367 | LaIn2Pd | # generated using pymatgen
data_LaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92346796
_cell_length_b 5.92346796
_cell_length_c 7.61864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.19405159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70555000
_cell_length_b 10.87233599
_cell_length_c 7.61864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.352774998412568,
0.8210896864415048,
5.713981500000001
],
[
-1.4728589255052629e-15,
4.615078309490125,
1.904660500000001
],
[
-7.079729171743506e-16,
1.512352808804172,
3.4217911560280005
],
[
2.352774998412567,
3.9238151871274574,
4.196850843972002
... | [
[
4.705549996825136,
0,
1.3329738270920066e-15
],
[
-2.3527749984125697,
5.436167995931629,
3.6270780385329515e-16
],
[
0,
0,
7.618642
]
] | [
57,
57,
49,
49,
49,
49,
46,
46
] | [
1,
1,
1
] | -0.664293 | 0 | 0 | 63 | 63 | [
"In",
"La",
"Pd"
] |
mp-8772 | mp-8772 | ScB12 | # generated using pymatgen
data_ScB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24068655
_cell_length_b 5.24068655
_cell_length_c 5.24068655
_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_ScB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41145000
_cell_length_b 7.41145000
_cell_length_c 7.41145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
1.489320396028997,
2.1395013248944603,
4.353650564890275
],
[
4.562103184732905,
2.139501324894461,
6.127722535109727
],
[
4.562103184732904,
2.139501324894461,
4.353650564890276
],
[
3.5378422551649353,
3.588025022898357,
6.... | [
[
4.538567685571427,
0,
2.6203432750000006
],
[
1.5128558951904747,
4.279002649788921,
2.6203432750000006
],
[
0,
0,
5.24068655
]
] | [
21,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.211146 | 0 | 0 | 225 | 225 | [
"Sc",
"B"
] |
mp-1187308 | mp-1187308 | Tb3Pm | # generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25871870
_cell_length_b 7.25871870
_cell_length_c 5.82213200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25871870
_cell_length_b 7.25871870
_cell_length_c 5.82213200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4555329999999997,
1.041195287662911,
1.8034033721656295
],
[
1.4555330000000015,
4.2038375248946895,
3.6293561916812367
],
[
1.4555330000000004,
1.041195287662911,
5.45530830244783
],
[
4.366599000000002,
5.245039098791986,
1.8259566822078208
],
[
... | [
[
5.822132,
0,
3.565027659006689e-16
],
[
2.406728020609948e-15,
6.286234386454898,
-3.6293586456265508
],
[
0,
0,
7.2587187
]
] | [
65,
65,
65,
65,
65,
65,
61,
61
] | [
1,
1,
1
] | 0.021858 | 0 | 0.021858 | 194 | 194 | [
"Pm",
"Tb"
] |
mp-1226005 | mp-1226005 | CoSbTe | # generated using pymatgen
data_CoSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82116000
_cell_length_b 5.31691961
_cell_length_c 6.26029898
_cell_angle_alpha 91.25143913
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31691961
_cell_length_b 3.82116000
_cell_length_c 6.26029898
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.25143913
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9105799999999997,
2.657825706051393,
3.0720887368783085
],
[
0,
0,
0
],
[
1.9105799999999997,
3.8201726220788483,
0.7792730798504194
],
[
1.91058,
1.4954787900239372,
5.364904393906198
],
[
-7.337092846707476e-17,
1.1982381943619735,
2.... | [
[
3.82116,
0,
2.33978568151495e-16
],
[
-3.2548977436073925e-16,
5.315651412102786,
-0.1161215062433828
],
[
0,
0,
6.26029898
]
] | [
27,
27,
51,
51,
52,
52
] | [
1,
1,
1
] | -0.406854 | 0 | 0 | 10 | 10 | [
"Co",
"Sb",
"Te"
] |
mp-1218414 | mp-1218414 | Sr2Zn3Cd | # generated using pymatgen
data_Sr2Zn3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08807515
_cell_length_b 6.08807515
_cell_length_c 7.85896671
_cell_angle_alpha 50.26148079
_cell_angle_beta 50.26148079
_cell_angle_gamma 47.50304109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2Zn3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14483999
_cell_length_b 4.90420000
_cell_length_c 7.85896671
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.30217508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.683537187033968,
1.6812985481043183,
6.1165817283996775
],
[
4.02410764431971,
3.9062606616408333,
3.0413690455131026
],
[
1.3522073039690339,
1.4285724940235849,
3.034344898062319
],
[
2.705876680554707,
5.058354485318722,
6.065335862558853
],
[
... | [
[
4.495610474666652,
0,
1.9597612299600187
],
[
2.2147958191290056,
5.571807709350819,
1.0556028427562074
],
[
0,
0,
6.136252021598975
]
] | [
38,
38,
30,
30,
30,
48
] | [
1,
1,
1
] | -0.25726 | 0 | 0.005982 | 8 | 8 | [
"Cd",
"Sr",
"Zn"
] |
mp-1188408 | mp-1188408 | Zr5Sn3B | # generated using pymatgen
data_Zr5Sn3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57820573
_cell_length_b 8.57820573
_cell_length_c 5.83728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sn3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57820573
_cell_length_b 8.57820573
_cell_length_c 5.83728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.480741125575317e-16,
2.47631474609102,
4.2891027742383265
],
[
5.837289000000002,
4.95262949218204,
-1.815233482153105e-7
],
[
2.918644500000002,
4.95262949218204,
-1.815233482153105e-7
],
[
2.918644500000001,
2.47631474609102,
4.2891027742383265
],
... | [
[
5.837289,
0,
3.5743086447740274e-16
],
[
2.8442223376725944e-15,
7.4289442382730595,
-4.289103137285022
],
[
0,
0,
8.57820573
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
5,
5
] | [
1,
1,
1
] | -0.67077 | 0 | 0 | 193 | 193 | [
"B",
"Sn",
"Zr"
] |
mp-7363 | mp-7363 | Sr(ZnGe)2 | # generated using pymatgen
data_Sr(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17068138
_cell_length_b 6.17068138
_cell_length_c 6.17068138
_cell_angle_alpha 137.66042607
_cell_angle_beta 137.66042607
_cell_angle_gamma 61.42347175
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45687200
_cell_length_b 4.45687200
_cell_length_c 10.61045799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5715368105694061,
3.081817431126246,
1.4758176269031515
],
[
2.9612437019104236,
1.0272724770420816,
1.4758176267673677
],
[
2.1928816508285305,
2.550610724157877,
-0.5082405098815007
],
[
1.3398988616513001,
1.5584791840104506... | [
[
4.156097147580933,
0,
-1.6095230633005235
],
[
-0.6233166351011029,
4.109089908168328,
-1.6095230630289559
],
[
0,
0,
6.1706813799999995
]
] | [
38,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.370809 | 0 | 0 | 139 | 139 | [
"Sr",
"Zn",
"Ge"
] |
mp-984699 | mp-984699 | BaSr3 | # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65266997
_cell_length_b 8.65266997
_cell_length_c 7.10845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65266997
_cell_length_b 8.65266997
_cell_length_c 7.10845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.777113500000002,
4.995621346456331,
-1.7438007346486926e-8
],
[
5.3313405000000005,
2.497810673228166,
4.326334976280997
],
[
5.331340500000002,
6.2471918470587475,
-2.167775061065836
],
[
5.3313405000000005,
2.4924878386835165,
0.000004317634562632139... | [
[
7.108454,
0,
4.3526727189931e-16
],
[
2.868911927810101e-15,
7.493432019684495,
-4.326335011157011
],
[
0,
0,
8.65266997
]
] | [
56,
56,
38,
38,
38,
38,
38,
38
] | [
1,
1,
1
] | 0.019707 | 0 | 0.025372 | 194 | 194 | [
"Ba",
"Sr"
] |
mp-35596 | mp-35596 | Fe2NiO4 | # generated using pymatgen
data_Fe2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96477876
_cell_length_b 5.96973759
_cell_length_c 5.96972718
_cell_angle_alpha 119.85812298
_cell_angle_beta 119.97240825
_cell_angle_gamma 60.02744323
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96477876
_cell_length_b 5.98252972
_cell_length_c 8.43692637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.153622967422411,
0.019115554617787793,
3.0032571058406563
],
[
1.7374380408900374,
1.2009175163273897,
2.957065915268114
],
[
4.309930037462782,
3.0500948777424535,
4.466190372322316
],
[
3.4455287850147,
0.6100189755484913,
5.965025096632536
],
[
... | [
[
5.167085555044286,
0,
2.979901428336146
],
[
1.7288025048961637,
4.880151804387926,
2.9720577313795604
],
[
0,
0,
5.96972718
]
] | [
26,
26,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.591045 | 1.4208 | 0 | 74 | 74 | [
"Fe",
"Ni",
"O"
] |
mp-28795 | mp-28795 | LaSi2Ru | # generated using pymatgen
data_LaSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11216800
_cell_length_b 4.56491400
_cell_length_c 8.41499860
_cell_angle_alpha 77.67119945
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56491400
_cell_length_b 4.11216800
_cell_length_c 8.41499860
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.32880055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0841259999999995,
0.3912397254659236,
1.602782664594508
],
[
1.0280419999999997,
4.0683999087020695,
5.837508717440027
],
[
3.084125999999999,
3.705585926264332,
3.468243390524007
],
[
1.0280420000000003,
0.754053707903661,
3.9720479915105273
],
[
... | [
[
4.112168,
0,
2.5179766893780865e-16
],
[
-2.7307417016672527e-16,
4.459639634167993,
-0.9747072179654667
],
[
0,
0,
8.4149986
]
] | [
57,
57,
14,
14,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.804242 | 0 | 0 | 11 | 11 | [
"La",
"Si",
"Ru"
] |
mp-567630 | mp-567630 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71088776
_cell_length_b 3.71088776
_cell_length_c 18.37602700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999570
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71088776
_cell_length_b 3.71088776
_cell_length_c 18.37602700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
-1.2476357994351501,
2.211231034433115,
1.5348576551749995
],
[
0.6833581699746233,
3.1885884735361563,
13.785530071157
],
[
0.5642776294605272,
1.027620066840682,
7.660193863166
],
[
2.4197216300541293,
2.1861029342872955,
10.715833136834002
],
[
... | [
[
3.7108880011872065,
0,
1.051209015777064e-15
],
[
-1.8554440005936035,
3.213723001127978,
2.2722634086395456e-16
],
[
0,
0,
18.376027
]
] | [
59,
59,
59,
59,
59,
59
] | [
1,
1,
1
] | 0.008276 | 0 | 0.008276 | 152 | 152 | [
"Pr"
] |
mp-639496 | mp-639496 | EuIn2Au | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05867063
_cell_length_b 6.05867063
_cell_length_c 7.68697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.27330624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70800600
_cell_length_b 11.16533200
_cell_length_c 7.68697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6607476976010694e-16,
4.732727432938079,
5.765232750000001
],
[
2.3540030002261254,
0.8499385679750152,
1.9217442500000017
],
[
2.3540030002261254,
4.0898276162729275,
3.4519138916200016
],
[
7.87858703656476e-16,
1.4928383846401663,
4.23506310838
],... | [
[
4.708006000452251,
0,
1.333669556296116e-15
],
[
-2.3540030002261254,
5.582666000913093,
3.7098657970587885e-16
],
[
0,
0,
7.686977
]
] | [
63,
63,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | -0.529197 | 0 | 0 | 63 | 63 | [
"Au",
"Eu",
"In"
] |
mp-754018 | mp-754018 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10936796
_cell_length_b 4.74571400
_cell_length_c 5.84978169
_cell_angle_alpha 90.00078862
_cell_angle_beta 93.12557489
_cell_angle_gamma 89.99865661
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10936796
_cell_length_b 4.74571400
_cell_length_c 5.84978169
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.12557489
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
2.2647285332726894,
1.159509293494453,
2.0504944872253112
],
[
0.1082001598731506,
1.1594837846573232,
4.9752782096441
],
[
4.637634548013217,
3.9422785394999105,
1.1531426601147923
],
[
2.4811014290156423,
3.9422581324302066,
4.077938360617479
],
[
... | [
[
4.745713999550467,
0,
0.00006532008127522101
],
[
0.00011596273786479301,
5.10176742592466,
0.27858583776151463
],
[
0,
0,
5.84978169
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.315581 | 1.8572 | 0.071496 | 14 | 14 | [
"F",
"Mn",
"O"
] |
mp-561877 | mp-561877 | HoF3 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42768200
_cell_length_b 6.36583100
_cell_length_c 6.89709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42768200
_cell_length_b 6.36583100
_cell_length_c 6.89709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
2.4786827988299995,
0.836584778358,
5.1728205
],
[
4.16284020117,
4.0195002783580005,
5.1728205
],
[
0.2648417988299998,
2.346330721642,
1.7242735000000002
],
[
1.9489992011699995,
5.5292462216419995,
1.7242735000000005
],
[
3.884874752892,
2... | [
[
4.427682,
0,
2.7111732944711756e-16
],
[
-3.8979472790314974e-16,
6.365831,
3.8979472790314974e-16
],
[
0,
0,
6.897094
]
] | [
67,
67,
67,
67,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.465273 | 7.9848 | 0 | 62 | 62 | [
"Ho",
"F"
] |
mp-753552 | mp-753552 | Cu4PtO5 | # generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91117000
_cell_length_b 6.03678400
_cell_length_c 13.23431410
_cell_angle_alpha 82.98794880
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03678400
_cell_length_b 2.91117000
_cell_length_c 13.23431410
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.01205120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.455585,
1.8006111961278761,
9.05962043228844
],
[
1.4555849999999997,
5.380928784848132,
0.64050528943672
],
[
1.4555849999999997,
4.191020656980144,
3.437734510446145
],
[
1.455585,
0.6107030682598877,
11.856849653297866
],
[
1.455584999999999... | [
[
2.91117,
0,
1.7825775111369e-16
],
[
-3.6688163852890305e-16,
5.99163185310802,
-0.7369591572654147
],
[
0,
0,
13.2343141
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.905616 | 0 | 0 | 10 | 10 | [
"Cu",
"O",
"Pt"
] |
mp-1184004 | mp-1184004 | CuAu3 | # generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70527964
_cell_length_b 5.70527964
_cell_length_c 4.75514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70527964
_cell_length_b 5.70527964
_cell_length_c 4.75514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1887860000000008,
3.293944874366604,
-2.397340577480437e-7
],
[
3.566358,
1.646972437183302,
2.852639700132971
],
[
3.5663580000000015,
4.103822159709809,
-1.40275455112409
],
[
3.566358,
1.6741853627628818,
-0.0000029744874118029388
],
[
3.566... | [
[
4.755144,
0,
2.9116859395423704e-16
],
[
1.8916641362986265e-15,
4.940917311549906,
-2.8526401796010856
],
[
0,
0,
5.705279639999999
]
] | [
29,
29,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.008192 | 0 | 0.015877 | 194 | 194 | [
"Au",
"Cu"
] |
mp-973339 | mp-973339 | Lu3Th | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02589198
_cell_length_b 6.02589198
_cell_length_c 6.02589198
_cell_angle_alpha 131.08977686
_cell_angle_beta 131.08977686
_cell_angle_gamma 71.67048125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98920000
_cell_length_b 4.98920000
_cell_length_c 9.77042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.1713694563910666,
1.1108498620632952,
0.9475159479044091
],
[
0.4309117111098031,
3.332549586189886,
0.947515948439343
],
[
1.8011405837504348,
2.2216997241265903,
3.960461938171876
],
[
0,
0,
0
]
] | [
[
4.541598329031699,
0,
-2.0654300423630576
],
[
-0.939317161530829,
4.443399448253182,
-2.0654300412931894
],
[
0,
0,
6.02589198
]
] | [
71,
71,
71,
90
] | [
1,
1,
1
] | 0.0391 | 0 | 0.0391 | 139 | 139 | [
"Lu",
"Th"
] |
mp-1205321 | mp-1205321 | PtS | # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49939300
_cell_length_b 6.49939300
_cell_length_c 6.66246700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS... | # generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49939300
_cell_length_b 6.49939300
_cell_length_c 6.66246700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS... | [
[
0,
0,
1.66561675
],
[
0,
0,
4.9968502500000005
],
[
-1.9898652084626786e-16,
3.2496965,
3.3312335
],
[
3.2496965,
0,
1.9898652084626786e-16
],
[
3.4401092167210003,
1.666840828173,
3.3312335000000006
],
[
3.0592837832789996,
4... | [
[
6.499393,
0,
3.979730416925357e-16
],
[
-3.979730416925357e-16,
6.499393,
3.979730416925357e-16
],
[
0,
0,
6.662467
]
] | [
78,
78,
78,
78,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.616576 | 0.1941 | 0.042172 | 84 | 84 | [
"Pt",
"S"
] |
mp-1221555 | mp-1221555 | MnVP2 | # generated using pymatgen
data_MnVP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06363600
_cell_length_b 5.32946500
_cell_length_c 6.05194200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnVP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06363600
_cell_length_b 5.32946500
_cell_length_c 6.05194200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.5318179999999997,
2.615323029985,
0.3735137563560003
],
[
1.5318179999999997,
5.280055529985,
5.678428243644
],
[
-1.649695052530022e-16,
2.694156476265,
2.732203683378
],
[
-1.801698917555997e-18,
0.029423976265,
3.319738316622
],
[
1.531818,
... | [
[
3.063636,
0,
1.8759360105763e-16
],
[
-3.263356126708924e-16,
5.329465,
3.263356126708924e-16
],
[
0,
0,
6.051942
]
] | [
25,
25,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.681604 | 0 | 0.034012 | 26 | 26 | [
"Mn",
"P",
"V"
] |
mp-1214706 | mp-1214706 | Ba2CrF6 | # generated using pymatgen
data_Ba2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62355349
_cell_length_b 8.62355349
_cell_length_c 6.07900900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.38510104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12666400
_cell_length_b 16.12224201
_cell_length_c 6.07900900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.039504500000001,
4.844891968190051,
4.125720957154064
],
[
3.0395045,
0.8821879339687347,
2.3214668475542855
],
[
6.023589851471261e-16,
3.745727885048129,
1.2332840049084586
],
[
3.186257055698141e-16,
1.9813520171106584,
5.21390379979989
],
[
... | [
[
6.079009,
0,
3.7223194569189765e-16
],
[
9.2098469071694e-16,
5.7270799021587875,
-2.1763656852916524
],
[
0,
0,
8.62355349
]
] | [
56,
56,
56,
56,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.676523 | 2.4321 | 0.04095 | 64 | 64 | [
"Ba",
"Cr",
"F"
] |
mp-1218031 | mp-1218031 | SrPb3S4 | # generated using pymatgen
data_SrPb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.10817209
_cell_length_b 14.10817209
_cell_length_c 14.10817227
_cell_angle_alpha 17.43062834
_cell_angle_beta 17.43062834
_cell_angle_gamma 17.43062761
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrPb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27548210
_cell_length_b 4.27548210
_cell_length_c 41.67163844
_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
],
[
1.571171696317472,
0.9213283273894359,
3.8588419588802005
],
[
3.144758567214565,
1.844072902768198,
7.701928846507798
],
[
4.718345438111658,
2.76681747814696,
11.545015734135394
],
[
0.78675569834574,
0.46135015881454783,
8... | [
[
4.2261149887143485,
0,
0.6478427115077977
],
[
2.063402145714782,
3.6881458055363963,
0.6478427115077977
],
[
0,
0,
14.10817227
]
] | [
38,
82,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.181014 | 1.0408 | 0.00629 | 166 | 166 | [
"Pb",
"S",
"Sr"
] |
mp-999129 | mp-999129 | KTbS2 | # generated using pymatgen
data_KTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73116761
_cell_length_b 7.73116761
_cell_length_c 7.73116788
_cell_angle_alpha 30.54946004
_cell_angle_beta 30.54946004
_cell_angle_gamma 30.54946553
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07351568
_cell_length_b 4.07351568
_cell_length_c 22.09429788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.873940914310955,
1.7418207223805664,
4.93874208316123
],
[
0,
0,
0
],
[
4.21957752920963,
2.5573760210135954,
7.742552931791778
],
[
1.5283042994122797,
0.9262654237475376,
2.134931234530679
]
] | [
[
3.9296130799448,
0,
1.0731581431612298
],
[
1.8182687486771099,
3.483641444761133,
1.0731581431612298
],
[
0,
0,
7.73116788
]
] | [
19,
65,
16,
16
] | [
1,
1,
1
] | -2.130614 | 2.3534 | 0 | 166 | 166 | [
"K",
"S",
"Tb"
] |
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