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-1217361 | mp-1217361 | Ti2FeB2Ru2Rh3 | # generated using pymatgen
data_Ti2FeB2Ru2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00172600
_cell_length_b 9.11377700
_cell_length_c 9.20165000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ti2FeB2Ru2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00172600
_cell_length_b 9.11377700
_cell_length_c 9.20165000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.8023149277388395e-16,
2.9434036474740006,
7.550156261300001
],
[
-3.7782639878575446e-16,
6.170373352526001,
1.6514937387000006
],
[
-4.592604385537031e-16,
7.500292147474,
6.252318738700001
],
[
-9.879745300593526e-17,
1.6134848525260002,
2.949331261... | [
[
3.001726,
0,
1.838027068908694e-16
],
[
-5.580578915596384e-16,
9.113777,
5.580578915596384e-16
],
[
0,
0,
9.20165
]
] | [
22,
22,
22,
22,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.538873 | 0 | 0.045279 | 55 | 55 | [
"B",
"Fe",
"Rh",
"Ru",
"Ti"
] |
mp-1094016 | mp-1094016 | YbMnSb2 | # generated using pymatgen
data_YbMnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65110278
_cell_length_b 10.65110278
_cell_length_c 10.65110278
_cell_angle_alpha 156.16399005
_cell_angle_beta 156.16399005
_cell_angle_gamma 33.96164480
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_YbMnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39915400
_cell_length_b 4.39915400
_cell_length_c 20.37348399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6155314072909657,
3.7803447507053387,
6.479142443115015
],
[
0.49705079790180323,
0.5197087683688222,
2.3550070784152495
],
[
0.9322734328667378,
3.225040139305621,
4.417074760695307
],
[
3.1803087723260304,
1.0750133797685404,
4.417074760834957
],
... | [
[
4.304326442055678,
0,
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],
[
-0.1917442368629089,
4.300053519074162,
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],
[
0,
0,
10.65110278
]
] | [
70,
70,
25,
25,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.511543 | 0 | 0.062337 | 139 | 139 | [
"Mn",
"Sb",
"Yb"
] |
mp-756106 | mp-756106 | TbCeO4 | # generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60429200
_cell_length_b 3.81278800
_cell_length_c 7.63686918
_cell_angle_alpha 85.45137356
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81278800
_cell_length_b 5.60429200
_cell_length_c 7.63686918
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.54862644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8599909058678944,
1.4010729999999998,
0.898150795536755
],
[
2.940788288039721,
4.203219,
6.43634468834704
],
[
2.785157782386786,
4.203219,
2.64267839589187
],
[
1.0156214115208297,
1.4010729999999998,
4.691817087991924
],
[
2.744751698776354,... | [
[
3.800779193907616,
0,
-0.3023736961162056
],
[
-3.4316391296435595e-16,
5.604292,
3.4316391296435595e-16
],
[
0,
0,
7.63686918
]
] | [
65,
65,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.554926 | 0.1785 | 0.06913 | 11 | 11 | [
"Ce",
"O",
"Tb"
] |
mp-1180711 | mp-1180711 | KO2 | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67314000
_cell_length_b 5.51347100
_cell_length_c 8.22318388
_cell_angle_alpha 54.14013063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51347100
_cell_length_b 5.67314000
_cell_length_c 8.22318388
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.85986937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO... | [
[
3.8791703461340914,
1.4052935093999999,
2.6071530597068477
],
[
4.346265425485107,
4.2418635094,
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],
[
1.6044535016120405,
4.2678464906,
3.5207032229357016
],
[
1.137358422261025,
1.4312764906000002,
6.243996521359924
],
[
4.3... | [
[
5.483623847746133,
0,
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],
[
-3.473796371057408e-16,
5.67314,
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],
[
0,
0,
6.700771602974352
]
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.966401 | 0 | 0.020756 | 14 | 14 | [
"K",
"O"
] |
mp-1112436 | mp-1112436 | Rb2NdCuCl6 | # generated using pymatgen
data_Rb2NdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48607161
_cell_length_b 7.48607161
_cell_length_c 7.48607161
_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_Rb2NdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58690400
_cell_length_b 10.58690400
_cell_length_c 10.58690400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1610427296031576,
1.5280879685362796,
3.7430358050000017
],
[
6.483128188809473,
4.584263905608838,
11.229107415
],
[
4.322085459206315,
3.056175937072559,
7.48607161
],
[
0,
0,
0
],
[
3.207186226662209,
4.632881552415788,
5.55500949391... | [
[
6.483128188809473,
0,
3.743035804999999
],
[
2.161042729603157,
6.112351874145116,
3.7430358050000003
],
[
0,
0,
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]
] | [
37,
37,
60,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.114303 | 2.4608 | 0.066013 | 225 | 225 | [
"Cl",
"Cu",
"Nd",
"Rb"
] |
mp-1212511 | mp-1212511 | Ge3(SbTe3)2 | # generated using pymatgen
data_Ge3(SbTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.78283567
_cell_length_b 21.78283567
_cell_length_c 21.78283554
_cell_angle_alpha 11.22186212
_cell_angle_beta 11.22186212
_cell_angle_gamma 11.22186111
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ge3(SbTe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25953619
_cell_length_b 4.25953619
_cell_length_c 64.93070463
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.4307089885801743,
1.9934656389674845,
8.645197562046034
],
[
1.6856154969386299,
0.979452522741928,
4.6253058520450505
],
[
2.2652597394334086,
1.3162636262441492,
20.50806316120376
],
[
0.5353019523262376,
0.31104534135266176,
16.334108261603333
],
... | [
[
4.239127941917228,
0,
0.4164665429457526
],
[
2.09910678771995,
3.682927694333874,
0.4164665429457526
],
[
0,
0,
21.78283554
]
] | [
32,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.328266 | 0 | 0.011311 | 160 | 160 | [
"Ge",
"Sb",
"Te"
] |
mp-1027440 | mp-1027440 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25389548
_cell_length_b 3.25389548
_cell_length_c 36.89824600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998948
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25389548
_cell_length_b 3.25389548
_cell_length_c 36.89824600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.433057921648
],
[
1.6269479987005377,
0.9393186658595067,
26.501464122826004
],
[
0,
0,
19.567988513458005
],
[
1.6269479987005377,
0.9393186658595067,
12.635951935684002
],
[
0,
0,
24.804550687532
],
[
1.6269479987005377... | [
[
3.253895997401074,
0,
9.217537171088427e-16
],
[
-1.6269479987005355,
2.81795599757852,
1.9924363421710204e-16
],
[
0,
0,
36.898246
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039221 | 0.5949 | 0.076756 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1105890 | mp-1105890 | Lu3Tl2Cu5Se8 | # generated using pymatgen
data_Lu3Tl2Cu5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44285986
_cell_length_b 7.44285986
_cell_length_c 14.69692519
_cell_angle_alpha 70.24154046
_cell_angle_beta 70.24154046
_cell_angle_gamma 31.69309133
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Lu3Tl2Cu5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.32001001
_cell_length_b 4.06472200
_cell_length_c 14.69692519
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.57361259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
0.76907569550069,
2.3848755306188716,
8.789966254990075
],
[
2.286828473588948,
3.554153076204365,
12.458188015077909
],
[
1.5308723065904635,
2.7625532761553795,
3.5784702845255705
],
[
1.8467760733291372,
6.895892535561681,
1.4173538087538702
],
[
... | [
[
4.021979344212848,
0,
0.5879176059348132
],
[
1.862363933888923,
7.085886407814408,
1.310716326632131
],
[
0,
0,
14.051258875274137
]
] | [
71,
71,
71,
81,
81,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.105838 | 1.0653 | 0.009501 | 8 | 8 | [
"Cu",
"Lu",
"Se",
"Tl"
] |
mp-4835 | mp-4835 | LaCuSi | # generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25795011
_cell_length_b 4.25795011
_cell_length_c 8.19737700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25795011
_cell_length_b 4.25795011
_cell_length_c 8.19737700
_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,
4.0986885
],
[
0,
0,
0
],
[
2.1289749977205847,
1.2291643321256769,
2.0493442500000008
],
[
-8.237096188631395e-16,
2.4583286642513538,
6.1480327500000005
],
[
-8.237096188631395e-16,
2.4583286642513538,
2.0493442500000003
],
[
... | [
[
4.2579499954411695,
0,
1.2061790661705992e-15
],
[
-2.128974997720585,
3.6874929963770304,
2.6072424865703106e-16
],
[
0,
0,
8.197377
]
] | [
57,
57,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.592153 | 0 | 0 | 194 | 194 | [
"La",
"Cu",
"Si"
] |
mp-1224062 | mp-1224062 | Ho2Ge4Pd | # generated using pymatgen
data_Ho2Ge4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08732900
_cell_length_b 4.12164400
_cell_length_c 8.66460055
_cell_angle_alpha 76.24068218
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Ge4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12164400
_cell_length_b 16.83191200
_cell_length_c 4.08732900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.02183225,
0.41266705413766847,
1.6852439317748944
],
[
3.0654967500000003,
3.5941186637697995,
6.0130108738323615
],
[
1.0218322499999997,
1.8504562388318175,
7.556858587675841
],
[
3.0654967500000003,
2.2213041229314365,
0.4067214286285135
],
[
... | [
[
4.087329,
0,
2.502767188456076e-16
],
[
-2.4513551948159823e-16,
4.003366842623867,
-0.9803076997125927
],
[
0,
0,
8.664600550355395
]
] | [
67,
67,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.653375 | 0 | 0.038566 | 38 | 38 | [
"Ge",
"Ho",
"Pd"
] |
mp-3895 | mp-3895 | Ho(SiRh)2 | # generated using pymatgen
data_Ho(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75351516
_cell_length_b 5.75351516
_cell_length_c 5.75351516
_cell_angle_alpha 138.66403468
_cell_angle_beta 138.66403468
_cell_angle_gamma 59.88750559
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06143000
_cell_length_b 4.06143000
_cell_length_c 9.97102400
_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
],
[
2.0247665893813953,
2.336675806642097,
-0.3860567790746961
],
[
1.2345199701559664,
1.4246940670634503,
3.2725918113147743
],
[
2.7148426838752786,
0.9403424684263868,
1.4432675163006015
],
[
0.5444438756620815,
2.821027405279161... | [
[
3.8000420879818777,
0,
-1.4334900635188363
],
[
-0.5407555284445172,
3.761369873705548,
-1.433490064241084
],
[
0,
0,
5.753515159999999
]
] | [
67,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.117908 | 0 | 0 | 139 | 139 | [
"Ho",
"Si",
"Rh"
] |
mp-1224952 | mp-1224952 | Ga2CuAg(TeSe)2 | # generated using pymatgen
data_Ga2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27427263
_cell_length_b 7.27427263
_cell_length_c 6.03968418
_cell_angle_alpha 65.59244592
_cell_angle_beta 65.59244592
_cell_angle_gamma 107.90994023
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ga2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56066800
_cell_length_b 11.76329599
_cell_length_c 6.03968418
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.60861166
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
3.8675453395023047,
1.4012195498134892,
1.2149753663844076
],
[
2.1198842645348273,
2.657885234507,
4.671621633868114
],
[
4.2842925424356615,
5.371594138110611,
2.1670888923725995
],
[
0.523646268758215,
4.104403343258812,
1.1876886453012692
],
[
... | [
[
5.499912698974811,
0,
-2.4957454393022305
],
[
-1.1838974444181585,
5.411367690636791,
-2.5415304685871574
],
[
0,
0,
7.2742726300000005
]
] | [
31,
31,
29,
47,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.574021 | 0.0948 | 0.033423 | 5 | 5 | [
"Ag",
"Cu",
"Ga",
"Se",
"Te"
] |
mp-757021 | mp-757021 | KGdO2 | # generated using pymatgen
data_KGdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60543800
_cell_length_b 6.60543800
_cell_length_c 6.60543813
_cell_angle_alpha 31.11063706
_cell_angle_beta 31.11063706
_cell_angle_gamma 31.11063273
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KGdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54274226
_cell_length_b 3.54274226
_cell_length_c 18.84232564
_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
],
[
2.493619171065402,
1.5141112804097507,
4.252771584163847
],
[
1.1432695303117235,
0.6941867116197018,
2.498344214431992
],
[
3.843968811819081,
2.3340358491998,
6.0071989538957
]
] | [
[
3.4129788696374046,
0,
0.9500525191638475
],
[
1.5742594724934003,
3.0282225608195015,
0.9500525191638475
],
[
0,
0,
6.60543813
]
] | [
19,
64,
8,
8
] | [
1,
1,
1
] | -3.042783 | 3.1151 | 0 | 166 | 166 | [
"Gd",
"K",
"O"
] |
mp-1188096 | mp-1188096 | Tm5Ge3C | # generated using pymatgen
data_Tm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42019100
_cell_length_b 8.42019048
_cell_length_c 6.30421800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42019074
_cell_length_b 8.42019074
_cell_length_c 6.30421800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.3042180000000005,
2.43069981653145,
4.210095246485848
],
[
1.8612202468119573e-15,
4.8613996330628995,
1.2971693637376e-8
],
[
3.1521090000000016,
4.8613996330628995,
1.297169408146521e-8
],
[
3.1521090000000007,
2.43069981653145,
4.210095246485848
]... | [
[
6.304218,
0,
3.860220197413564e-16
],
[
2.7918303702179356e-15,
7.292099449594348,
-4.210095220542459
],
[
0,
0,
8.42019048
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.740336 | 0 | 0 | 193 | 193 | [
"C",
"Ge",
"Tm"
] |
mp-27043 | mp-27043 | LiCoP2O7 | # generated using pymatgen
data_LiCoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23697806
_cell_length_b 5.23697806
_cell_length_c 4.52687919
_cell_angle_alpha 81.63824267
_cell_angle_beta 81.63824267
_cell_angle_gamma 103.01983560
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51877200
_cell_length_b 8.19813200
_cell_length_c 4.52687919
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.51241854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9503572082409213,
1.5365872863540144,
2.941494343250974
],
[
1.3578748704761223,
4.6865325547227075,
-1.0894034493988574
],
[
3.3097616272157557,
4.056531466452654,
1.6515022906450867
],
[
0.03995887209799491,
1.9460142818271189,
0.4828511658932129
]... | [
[
4.478756731528273,
0,
-0.6583109756378337
],
[
-0.9431758797105261,
5.0144151313301215,
-1.1798302214900094
],
[
0,
0,
5.23697806
]
] | [
3,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.353028 | 0.858 | 0.021653 | 5 | 5 | [
"Co",
"Li",
"O",
"P"
] |
mp-1027 | mp-1027 | HfRh3 | # generated using pymatgen
data_HfRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95228500
_cell_length_b 3.95228500
_cell_length_c 3.95228500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95228500
_cell_length_b 3.95228500
_cell_length_c 3.95228500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
1.9761425,
0,
1.9761425000000001
],
[
-1.210038293642024e-16,
1.9761425,
1.9761425000000001
],
[
1.9761424999999997,
1.9761425,
2.420076587284048e-16
]
] | [
[
3.952285,
0,
2.420076587284048e-16
],
[
-2.420076587284048e-16,
3.952285,
2.420076587284048e-16
],
[
0,
0,
3.952285
]
] | [
72,
45,
45,
45
] | [
1,
1,
1
] | -0.746388 | 0 | 0 | 221 | 221 | [
"Hf",
"Rh"
] |
mp-1246975 | mp-1246975 | CdSiN2 | # generated using pymatgen
data_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43329000
_cell_length_b 6.76602900
_cell_length_c 5.30269800
_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_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30269800
_cell_length_b 5.43329000
_cell_length_c 6.76602900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.254183615998001,
3.13375324001,
5.926087393911
],
[
2.6028346159980003,
2.2995367599900005,
0.8399416060890001
],
[
2.602834615998,
5.01618175999,
2.5430728939110003
],
[
5.254183615998,
0.4171082400100001,
4.222956106089
],
[
5.268819062478001... | [
[
5.302698,
0,
3.246966066272536e-16
],
[
-3.3269306036696614e-16,
5.43329,
3.3269306036696614e-16
],
[
0,
0,
6.766029
]
] | [
48,
48,
48,
48,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.72518 | 0 | 0.032917 | 33 | 33 | [
"Cd",
"N",
"Si"
] |
mp-865870 | mp-865870 | LiZr2Os | # generated using pymatgen
data_LiZr2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67203128
_cell_length_b 4.67203128
_cell_length_c 4.67203128
_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_LiZr2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60725000
_cell_length_b 6.60725000
_cell_length_c 6.60725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.697398517170352,
1.9073487830536933,
4.67203128
],
[
4.046097775755528,
2.8610231745805397,
7.008046919999998
],
[
1.3486992585851756,
0.9536743915268466,
2.33601564
],
[
0,
0,
0
]
] | [
[
4.046097775755528,
0,
2.3360156399999994
],
[
1.3486992585851747,
3.8146975661073865,
2.33601564
],
[
0,
0,
4.672031279999999
]
] | [
3,
40,
40,
76
] | [
1,
1,
1
] | -0.317373 | 0 | 0 | 225 | 225 | [
"Li",
"Zr",
"Os"
] |
mp-865 | mp-865 | CaB6 | # generated using pymatgen
data_CaB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15009400
_cell_length_b 4.15009400
_cell_length_c 4.15009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15009400
_cell_length_b 4.15009400
_cell_length_c 4.15009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
0.8376674232419999,
2.075047,
2.075047
],
[
2.075047,
2.075047,
3.3124265767580003
],
[
2.075047,
2.075047,
0.8376674232420003
],
[
2.075047,
0.837667423242,
2.075047
],
[
2.075047,
3.3124265767580003,
2.07504... | [
[
4.150094,
0,
2.5411996666303177e-16
],
[
-2.5411996666303177e-16,
4.150094,
2.5411996666303177e-16
],
[
0,
0,
4.150094
]
] | [
20,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.407807 | 0.1835 | 0 | 221 | 221 | [
"Ca",
"B"
] |
mp-1079402 | mp-1079402 | CeSi2Ir | # generated using pymatgen
data_CeSi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67401624
_cell_length_b 8.67401624
_cell_length_c 4.18645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.91717659
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20903400
_cell_length_b 16.82968400
_cell_length_c 4.18645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0466145,
0.43333301661492146,
1.7326678129963902
],
[
3.1398435000000005,
3.649937653685119,
5.920139408203632
],
[
1.0466145000000002,
1.8939638513586194,
7.572952160125712
],
[
3.1398435000000005,
2.189306818941421,
0.07985506107430931
],
[
1... | [
[
4.186458,
0,
2.563466194732415e-16
],
[
6.566400049669795e-16,
4.08327067030004,
-1.021209018799979
],
[
0,
0,
8.67401624
]
] | [
58,
58,
14,
14,
14,
14,
77,
77
] | [
1,
1,
1
] | -0.909473 | 0 | 0 | 63 | 63 | [
"Ce",
"Ir",
"Si"
] |
mp-1105637 | mp-1105637 | Eu3(GaAs2)2 | # generated using pymatgen
data_Eu3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50432324
_cell_length_b 8.50432324
_cell_length_c 6.77468385
_cell_angle_alpha 89.08465340
_cell_angle_beta 89.08465340
_cell_angle_gamma 76.18713228
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38587801
_cell_length_b 10.49344200
_cell_length_c 6.77468385
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.16310740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.640597307839358,
6.211948162794841,
1.658754229102274
],
[
3.7010535840473238,
8.232005152912395,
4.188456561034012
],
[
0.23665667559137252,
2.045788096300895,
8.984215861955203
],
[
3.176207173202735,
0.02573110618334146,
6.454513638249938
],
[
... | [
[
6.773819328733464,
0,
0.10822647147413597
],
[
0.10343465469726602,
8.257736259095736,
2.0304203795833398
],
[
0,
0,
8.504323240000002
]
] | [
63,
63,
63,
63,
63,
63,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.864606 | 0.0236 | 0.003434 | 15 | 15 | [
"As",
"Eu",
"Ga"
] |
mp-978854 | mp-978854 | Sr(GaH)2 | # generated using pymatgen
data_Sr(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41511856
_cell_length_b 4.41511856
_cell_length_c 4.68396300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000845
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41511856
_cell_length_b 4.41511856
_cell_length_c 4.68396300
_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
],
[
2.207558998046759,
1.274534998821978,
2.515208503629001
],
[
-6.584525888217725e-16,
2.549069997643956,
2.1687544963710015
],
[
2.207558998046759,
1.274534998821978,
4.2196042761060015
],
[
-6.584525888217725e-16,
2.5490699976439... | [
[
4.415117996093518,
0,
1.2507011372286715e-15
],
[
-2.2075589980467605,
3.823604996465934,
2.7034804061800355e-16
],
[
0,
0,
4.683963
]
] | [
38,
31,
31,
1,
1
] | [
1,
1,
1
] | -0.476839 | 0 | 0 | 164 | 164 | [
"Ga",
"H",
"Sr"
] |
mp-542187 | mp-542187 | Sr2MnClO3 | # generated using pymatgen
data_Sr2MnClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92126101
_cell_length_b 3.92114101
_cell_length_c 14.87809600
_cell_angle_alpha 90.00003002
_cell_angle_beta 89.99996998
_cell_angle_gamma 90.00917621
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2MnClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92120101
_cell_length_b 3.92120101
_cell_length_c 14.87809600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9410049183097424,
0.9803191611884541,
1.348433651159032
],
[
0.9807523387513227,
2.9409457197824835,
13.529725970230466
],
[
2.9410088394507525,
0.9803191611884541,
5.084680631065086
],
[
0.9807523393793326,
2.940949641043443,
9.793478990328522
],
... | [
[
3.9211410099994617,
0,
0.000002054473368001493
],
[
0.0006280098566232041,
3.921260959709978,
0.00000205453624174246
],
[
0,
0,
14.878096
]
] | [
38,
38,
38,
38,
25,
25,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.733501 | 0 | 0 | 129 | 129 | [
"Cl",
"Mn",
"O",
"Sr"
] |
mp-867368 | mp-867368 | Eu3Sn | # generated using pymatgen
data_Eu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45646019
_cell_length_b 7.45646019
_cell_length_c 5.89930800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45646019
_cell_length_b 7.45646019
_cell_length_c 5.89930800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.424481000000002,
5.327598518562644,
-1.7712111264791883
],
[
4.424481000000001,
2.259770639235957,
6.586553008445455e-8
],
[
4.424481000000002,
5.3275985185626435,
1.7712114370462018
],
[
1.4748270000000006,
1.1298853196179803,
5.499441409695459
],
... | [
[
5.899308,
0,
3.6122843296921875e-16
],
[
2.4722920496684988e-15,
6.457483838180622,
-3.7282299067837275
],
[
0,
0,
7.45646019
]
] | [
63,
63,
63,
63,
63,
63,
50,
50
] | [
1,
1,
1
] | -0.428092 | 0 | 0.031457 | 194 | 194 | [
"Eu",
"Sn"
] |
mp-1294490 | mp-1294490 | V2FeO4 | # generated using pymatgen
data_V2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05866748
_cell_length_b 6.06937194
_cell_length_c 6.10502215
_cell_angle_alpha 59.69746597
_cell_angle_beta 60.39335629
_cell_angle_gamma 60.14976007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57217122
_cell_length_b 8.56539004
_cell_length_c 6.06937194
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.46516076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7681690765152707,
2.4938941175384928,
6.040604056907084
],
[
4.3981448217299395,
2.4912515886498214,
4.510530093023494
],
[
2.6274303829894348,
0.0025428108174008913,
4.541347167244252
],
[
1.7773317654795693,
2.4940985395845976,
9.06952514765352
],
... | [
[
5.254860109828352,
0,
3.0156088704180988
],
[
-1.7097621626907378,
4.9859035635299715,
2.9889865007731435
],
[
0,
0,
6.069371939999999
]
] | [
23,
23,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.185867 | 1.1355 | 0.047818 | 5 | 5 | [
"Fe",
"O",
"V"
] |
mp-1220013 | mp-1220013 | Ni4As3S5 | # generated using pymatgen
data_Ni4As3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68053493
_cell_length_b 5.68053493
_cell_length_c 5.68053486
_cell_angle_alpha 90.68503215
_cell_angle_beta 90.68503215
_cell_angle_gamma 90.68502956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni4As3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08137006
_cell_length_b 8.08137006
_cell_length_c 9.72063085
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.03645724666572408,
0.03690109580674327,
0.036023944417977946
],
[
5.639929671414467,
2.861433764251428,
2.6872260720886376
],
[
2.720426541078188,
5.674141270087271,
2.7606510251558594
],
[
2.8278941370493254,
2.7888867892261024,
5.607398481348561
],... | [
[
5.680128925628777,
0,
-0.06791523529643786
],
[
-0.06873187072278678,
5.679713068607575,
-0.06791523529643788
],
[
0,
0,
5.68053486
]
] | [
28,
28,
28,
28,
33,
33,
33,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.501441 | 0 | 0.032092 | 146 | 146 | [
"As",
"Ni",
"S"
] |
mp-1065753 | mp-1065753 | MnGaFe2 | # generated using pymatgen
data_MnGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59892500
_cell_length_b 3.59892500
_cell_length_c 3.82385900
_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_MnGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59892500
_cell_length_b 3.59892500
_cell_length_c 3.82385900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7994625,
1.7994625,
2.203705990810694e-16
],
[
-1.101852995405347e-16,
1.7994625,
1.9119295
],
[
1.7994625,
0,
1.9119295
]
] | [
[
3.598925,
0,
2.203705990810694e-16
],
[
-2.203705990810694e-16,
3.598925,
2.203705990810694e-16
],
[
0,
0,
3.823859
]
] | [
25,
31,
26,
26
] | [
1,
1,
1
] | -0.076831 | 0 | 0.03753 | 123 | 123 | [
"Fe",
"Ga",
"Mn"
] |
mvc-5090 | mvc-5090 | Ca2TiWO6 | # generated using pymatgen
data_Ca2TiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60444800
_cell_length_b 5.48927400
_cell_length_c 9.56183359
_cell_angle_alpha 55.16049899
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2TiWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48927400
_cell_length_b 5.60444800
_cell_length_c 9.56183359
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.83950101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06263774054921767,
2.52034828784,
1.9582126703120417
],
[
2.681983263272424,
5.32257228784,
1.9751447452788404
],
[
5.426604267094065,
3.0840997121599996,
5.908502160869722
],
[
2.807258744370859,
0.28187571215999996,
5.891570085902923
],
[
2.7... | [
[
5.489242007643282,
0,
0.01874109389418623
],
[
-3.4317346520938925e-16,
5.604448,
3.4317346520938925e-16
],
[
0,
0,
7.847973737287577
]
] | [
20,
20,
20,
20,
22,
22,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.082049 | 0.4078 | 0.031855 | 14 | 14 | [
"Ca",
"O",
"Ti",
"W"
] |
mp-1102982 | mp-1102982 | LaGaNi | # generated using pymatgen
data_LaGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08252700
_cell_length_b 6.42555400
_cell_length_c 7.78361677
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.93209112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08252700
_cell_length_b 6.42555400
_cell_length_c 7.78361677
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.93209112
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.182573018350948,
0.9535907669240002,
5.809989592664814
],
[
1.7542416058368488,
4.166367766924,
3.4314409471952416
],
[
4.691056230024649,
5.471963233076,
-0.7026253531718142
],
[
4.119387642538748,
2.2591862330760004,
1.6759232922977585
],
[
1... | [
[
5.8736292483755985,
0,
-1.580384180620555
],
[
-3.934517069424236e-16,
6.425554,
-1.033307892412031e-15
],
[
0,
0,
6.6877484201135555
]
] | [
57,
57,
57,
57,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.58728 | 0 | 0 | 14 | 14 | [
"Ga",
"La",
"Ni"
] |
mp-3826 | mp-3826 | Ce(SiPd)2 | # generated using pymatgen
data_Ce(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84183964
_cell_length_b 5.84183964
_cell_length_c 5.84183964
_cell_angle_alpha 137.86211547
_cell_angle_beta 137.86211547
_cell_angle_gamma 61.11424082
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20017800
_cell_length_b 4.20017800
_cell_length_c 10.06108200
_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
],
[
2.058615364378068,
2.3906177957071533,
-0.49819067615001844
],
[
1.2790826437805822,
1.4853662239744385,
3.3201776118005064
],
[
0.543578526962289,
2.9069880147611937,
1.4109934678562066
],
[
2.794119481196361,
0.968996004920398,... | [
[
3.919389958313397,
0,
-1.5099263522366813
],
[
-0.581691950154747,
3.875984019681592,
-1.5099263521128299
],
[
0,
0,
5.841839639999999
]
] | [
58,
14,
14,
46,
46
] | [
1,
1,
1
] | -0.881711 | 0 | 0 | 139 | 139 | [
"Ce",
"Pd",
"Si"
] |
mp-22103 | mp-22103 | DyMnO3 | # generated using pymatgen
data_DyMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33032200
_cell_length_b 5.86787900
_cell_length_c 7.49917400
_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_DyMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33032200
_cell_length_b 5.86787900
_cell_length_c 7.49917400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10215029080799967,
5.385850343787,
5.6243805
],
[
2.7673112908079998,
3.415968156213,
1.8747935000000004
],
[
2.563010709192,
2.451910843787,
5.6243805
],
[
5.228171709192,
0.482028656213,
1.8747935000000004
],
[
2.665161,
0,
3.749587
... | [
[
5.330322,
0,
3.263880887862359e-16
],
[
-3.593039617566986e-16,
5.867879,
3.593039617566986e-16
],
[
0,
0,
7.499174
]
] | [
66,
66,
66,
66,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.037462 | 1.0006 | 0.022303 | 62 | 62 | [
"Dy",
"Mn",
"O"
] |
mp-711 | mp-711 | CeGa6 | # generated using pymatgen
data_CeGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01463700
_cell_length_b 6.01463700
_cell_length_c 7.72565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01463700
_cell_length_b 6.01463700
_cell_length_c 7.72565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.8414514875208097e-16,
3.0073185,
1.8414514875208097e-16
],
[
3.0073185,
0,
1.8414514875208097e-16
],
[
4.1124057999209995,
4.909549700078999,
2.7175311041320005
],
[
1.902231200079,
1.105087299921,
2.7175311041320005
],
[
0,
0,
1.24539... | [
[
6.014637,
0,
3.6829029750416194e-16
],
[
-3.6829029750416194e-16,
6.014637,
3.6829029750416194e-16
],
[
0,
0,
7.725658
]
] | [
58,
58,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.322308 | 0 | 0 | 125 | 125 | [
"Ce",
"Ga"
] |
mp-559500 | mp-559500 | Na3VSO3 | # generated using pymatgen
data_Na3VSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48428442
_cell_length_b 6.48428442
_cell_length_c 6.48428519
_cell_angle_alpha 83.84708749
_cell_angle_beta 83.84708749
_cell_angle_gamma 83.84708543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3VSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66479834
_cell_length_b 8.66479834
_cell_length_c 12.37648307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.457586266662265,
5.814871991250363,
4.741475450642424
],
[
3.11405757907803,
5.091452317391639,
1.4993328556424241
],
[
5.179536595597229,
0.658605080005139,
3.2568207500343003
],
[
4.068337449724275,
1.8831267133136027,
6.4989633450343005
],
[
... | [
[
6.446930957355373,
0,
0.6950004824082405
],
[
0.624104191442654,
6.416651208156072,
0.6950004824082405
],
[
0,
0,
6.48428519
]
] | [
11,
11,
11,
11,
11,
11,
23,
23,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.007518 | 3.2103 | 0.036981 | 161 | 161 | [
"Na",
"O",
"S",
"V"
] |
mp-7979 | mp-7979 | K2PdF6 | # generated using pymatgen
data_K2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91239005
_cell_length_b 5.91239005
_cell_length_c 4.85594800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000061
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91239005
_cell_length_b 5.91239005
_cell_length_c 4.85594800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3639483861360011,
3.4135199659394617,
3.634206843031377e-8
],
[
3.491999613864,
1.7067599829697315,
2.956195043171034
],
[
0,
0,
0
],
[
1.0693623007160002,
0.8197568198203612,
1.4198604792350464
],
[
1.0693623007160007,
0.8197568198203623,
... | [
[
4.855948,
0,
2.9734105875129957e-16
],
[
1.9603343542137014e-15,
5.120279948909192,
-2.956194970486897
],
[
0,
0,
5.91239005
]
] | [
19,
19,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.388103 | 2.0949 | 0 | 164 | 164 | [
"K",
"Pd",
"F"
] |
mp-1205537 | mp-1205537 | Rb3RuF6 | # generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24850613
_cell_length_b 6.93192663
_cell_length_c 7.24826077
_cell_angle_alpha 79.80155498
_cell_angle_beta 102.85469780
_cell_angle_gamma 124.62377526
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93192663
_cell_length_b 7.14940709
_cell_length_c 7.24826077
_cell_angle_alpha 94.87658177
_cell_angle_beta 100.19844502
_cell_angle_gamma 108.30326772
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.624130385
],
[
-1.195314152725063,
3.3552024916650054,
-0.30388442071744115
],
[
3.411202528151591,
2.390738076478658e-16,
6.634584134581985
],
[
0,
0,
0
],
[
5.36229810881255,
0.5389730178560833,
4.698375840940826
],
[
-0... | [
[
6.822405056303184,
0,
-1.227353270836031
],
[
-2.3906283054501265,
6.710404983330011,
-0.6077688414348823
],
[
0,
0,
7.24826077
]
] | [
37,
37,
37,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.545134 | 0.2794 | 0.034763 | 2 | 2 | [
"F",
"Rb",
"Ru"
] |
mp-2643 | mp-2643 | Ti3Cu4 | # generated using pymatgen
data_Ti3Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17768679
_cell_length_b 10.17768679
_cell_length_c 10.17768679
_cell_angle_alpha 162.25693210
_cell_angle_beta 162.25693210
_cell_angle_gamma 25.19484523
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ti3Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13919600
_cell_length_b 3.13919600
_cell_length_c 19.86535000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.140784634464662,
2.1935919076598416,
3.537655801158491
],
[
0.8852903372853541,
0.9071280167723293,
5.671780371100806
],
[
0,
0,
0
],
[
1.7258522604132718,
1.7684242923416271,
0.8793128876964589
],
[
1.3002227113367448,
1.3322956320905444,
... | [
[
3.1016405673812177,
0,
-0.48412530876132587
],
[
-0.07556559563120106,
3.100719924432172,
-0.48412530897937667
],
[
0,
0,
10.17768679
]
] | [
22,
22,
22,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.125828 | 0 | 0 | 139 | 139 | [
"Ti",
"Cu"
] |
mp-850191 | mp-850191 | NaLiFe2(SiO3)4 | # generated using pymatgen
data_NaLiFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60655330
_cell_length_b 6.60655330
_cell_length_c 5.36311687
_cell_angle_alpha 76.12739022
_cell_angle_beta 76.12739022
_cell_angle_gamma 84.37696564
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaLiFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79011399
_cell_length_b 8.87354799
_cell_length_c 5.36311687
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.88044356
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.036097170733064,
1.8842183410688735,
5.4972145375146235
],
[
6.305008223964278,
4.782106356417822,
3.44518622579552
],
[
3.9237054327994523,
5.748857202990213,
1.9031890288762203
],
[
5.3549983649706405,
0.6457714695298271,
7.291882806483423
],
[
... | [
[
5.206681248613626,
0,
1.2858821628025803
],
[
1.4717357765860692,
6.407925117138101,
0.6473299026061808
],
[
0,
0,
6.6065533
]
] | [
11,
3,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738819 | 2.7085 | 0.008898 | 5 | 5 | [
"Fe",
"Li",
"Na",
"O",
"Si"
] |
mp-13994 | mp-13994 | Ti3NiS6 | # generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86780098
_cell_length_b 5.86780098
_cell_length_c 11.35800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001109
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86780098
_cell_length_b 5.86780098
_cell_length_c 11.35800800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.9116709030526746e-16,
3.3877766646464744,
5.743710571576002
],
[
-2.9116709030526746e-16,
3.3877766646464744,
11.293301428424002
],
[
2.933899998204062,
1.6938883323232372,
5.614297428424002
],
[
2.933899998204062,
1.6938883323232372,
0.06470657157600... | [
[
5.867799996408124,
0,
1.662212456163445e-15
],
[
-2.9338999982040623,
5.081664996969711,
3.592991844095352e-16
],
[
0,
0,
11.358008
]
] | [
22,
22,
22,
22,
22,
22,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.494367 | 0 | 0.000153 | 163 | 163 | [
"Ni",
"S",
"Ti"
] |
mp-1218913 | mp-1218913 | SmYSe2 | # generated using pymatgen
data_SmYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24123093
_cell_length_b 7.24123093
_cell_length_c 7.24123072
_cell_angle_alpha 32.88894197
_cell_angle_beta 32.88894197
_cell_angle_gamma 32.88894539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmYSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09978176
_cell_length_b 4.09978176
_cell_length_c 20.53032366
_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
],
[
2.863418528070509,
1.7492912111271635,
4.78120574697151
],
[
1.4131142241139643,
0.8632857084385217,
2.4536028279562823
],
[
4.313722832027053,
2.635296713815804,
7.108808665986738
]
] | [
[
3.9320781429081295,
0,
1.1605903869715104
],
[
1.794758913232888,
3.498582422254326,
1.1605903869715104
],
[
0,
0,
7.24123072
]
] | [
62,
39,
34,
34
] | [
1,
1,
1
] | -2.022934 | 0 | 0 | 166 | 166 | [
"Se",
"Sm",
"Y"
] |
mp-7759 | mp-7759 | BaSn3 | # generated using pymatgen
data_BaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32535566
_cell_length_b 7.32535566
_cell_length_c 5.66709200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32535566
_cell_length_b 7.32535566
_cell_length_c 5.66709200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.250319000000002,
4.2292961913408345,
-2.2365988052951343e-7
],
[
1.416773000000001,
2.1146480956704172,
3.6626777181700594
],
[
4.250319000000002,
4.573501691169299,
3.6626775881373375
],
[
1.4167730000000027,
5.458722989090274,
-2.1294299015486216
]... | [
[
5.667092,
0,
3.4700930391367865e-16
],
[
2.428822652498772e-15,
6.343944287011251,
-3.66267816548982
],
[
0,
0,
7.32535566
]
] | [
56,
56,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.443173 | 0 | 0 | 194 | 194 | [
"Ba",
"Sn"
] |
mp-1018656 | mp-1018656 | Ca2H3Br | # generated using pymatgen
data_Ca2H3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359934
_cell_length_b 3.90359934
_cell_length_c 6.92728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998875
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2H3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359934
_cell_length_b 3.90359934
_cell_length_c 6.92728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.736418580542034e-16,
2.253744002012445,
5.65268818912
],
[
1.9518000018912094,
1.1268720010062223,
1.2745918108800003
],
[
3.736418580542034e-16,
2.253744002012445,
1.0098242419999996
],
[
1.9518000018912094,
1.1268720010062223,
5.917455758000001
],
... | [
[
3.903600003782419,
0,
1.1057998831144047e-15
],
[
-1.9518000018912096,
3.3806160030186674,
2.3902652184423605e-16
],
[
0,
0,
6.92728
]
] | [
20,
20,
1,
1,
1,
35
] | [
1,
1,
1
] | -1.105302 | 1.5886 | 0.018239 | 164 | 164 | [
"Ca",
"H",
"Br"
] |
mp-676932 | mp-676932 | SrLiEuTeO6 | # generated using pymatgen
data_SrLiEuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80837600
_cell_length_b 5.65758200
_cell_length_c 9.64954510
_cell_angle_alpha 54.55878049
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLiEuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65758200
_cell_length_b 5.80837600
_cell_length_c 9.64954510
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.44121951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.613996087219274,
1.6971203415599998,
5.941730180252754
],
[
2.7852934079516154,
4.11125565844,
1.9884595603336532
],
[
2.830201891687668,
1.4808686947040002,
0.028953453244242203
],
[
0.0014992124200101094,
4.327507305296,
3.937517295826
],
[
2... | [
[
5.657405358535315,
0,
0.044706777337343934
],
[
-3.5566045383221534e-16,
5.808376,
3.5566045383221534e-16
],
[
0,
0,
7.861834462500859
]
] | [
38,
38,
3,
3,
63,
63,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.529818 | 0 | 0.051478 | 7 | 7 | [
"Eu",
"Li",
"O",
"Sr",
"Te"
] |
mp-672325 | mp-672325 | TbIn2Ni | # generated using pymatgen
data_TbIn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66042448
_cell_length_b 5.66042448
_cell_length_c 7.43748100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.89683223
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbIn2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34171600
_cell_length_b 10.45519600
_cell_length_c 7.43748100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.535159380054207e-16,
4.488091530943324,
1.859370250000001
],
[
2.1708579994293196,
0.7395064681473671,
5.5781107500000005
],
[
-7.569743499258746e-16,
1.47007374371629,
3.332199737468
],
[
-7.569743499258746e-16,
1.47007374371629,
0.3865407625320004
... | [
[
4.341715998858639,
0,
1.2299080437037085e-15
],
[
-2.1708579994293205,
5.227597999090691,
3.4660103606236604e-16
],
[
0,
0,
7.437481
]
] | [
65,
65,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.426091 | 0 | 0 | 63 | 63 | [
"In",
"Ni",
"Tb"
] |
mp-15809 | mp-15809 | Cr2B | # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21783093
_cell_length_b 4.21783093
_cell_length_c 4.21783093
_cell_angle_alpha 104.93378232
_cell_angle_beta 104.93378232
_cell_angle_gamma 118.98593660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13917200
_cell_length_b 5.13917200
_cell_length_c 4.28231400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | [
[
2.3151261277094752,
0.5465261023436682,
2.6056729482744867
],
[
-0.1260511930975812,
1.0984081104843038,
1.565442601379052
],
[
-0.6450438195015367,
2.7433423233122753,
-0.5617334727156884
],
[
1.7961335013055202,
2.19146031517164,
0.47849687417974685
... | [
[
4.075370748681479,
0,
-1.0869457271571261
],
[
-2.405288440473541,
3.289868425655944,
-1.0869457272840752
],
[
0,
0,
4.21783093
]
] | [
24,
24,
24,
24,
5,
5
] | [
1,
1,
1
] | -0.370908 | 0 | 0.000898 | 140 | 140 | [
"Cr",
"B"
] |
mp-1101890 | mp-1101890 | PRuSe | # generated using pymatgen
data_PRuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98080600
_cell_length_b 5.96711900
_cell_length_c 6.05615758
_cell_angle_alpha 67.91671867
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PRuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96711900
_cell_length_b 5.98080600
_cell_length_c 6.05615758
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.08328133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.733868794532101,
0.769801501872,
-1.201538026186557
],
[
0.7954926417542012,
3.7602045018720003,
1.986255216472661
],
[
0.7954926417542011,
5.211004498128,
5.014334006472661
],
[
4.733868794532101,
2.220601498128,
1.8265407638134425
],
[
4.0693... | [
[
5.529361436286302,
0,
-2.243361599713895
],
[
-3.662187462110643e-16,
5.980806,
3.662187462110643e-16
],
[
0,
0,
6.05615758
]
] | [
15,
15,
15,
15,
44,
44,
44,
44,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.614429 | 0.3164 | 0.059975 | 14 | 14 | [
"P",
"Ru",
"Se"
] |
mp-1273601 | mp-1273601 | CaV4O10 | # generated using pymatgen
data_CaV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61774900
_cell_length_b 5.17477900
_cell_length_c 11.47621600
_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_CaV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61774900
_cell_length_b 5.17477900
_cell_length_c 11.47621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.700221642606799e-16,
4.409796595209,
5.738108
],
[
-1.8780614081422364e-16,
3.0671070376369998,
9.765502385744
],
[
1.8088744999999997,
2.0337140208949998,
7.474884100792002
],
[
1.8088744999999997,
2.0337140208949998,
4.001331899208001
],
[
-... | [
[
3.617749,
0,
2.2152323664842688e-16
],
[
-3.168638269322471e-16,
5.174779,
3.168638269322471e-16
],
[
0,
0,
11.476216
]
] | [
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.565519 | 0.1574 | 0.046494 | 25 | 25 | [
"Ca",
"O",
"V"
] |
mp-2399 | mp-2399 | YHg | # generated using pymatgen
data_YHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73264300
_cell_length_b 3.73264300
_cell_length_c 3.73264300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHg... | # generated using pymatgen
data_YHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73264300
_cell_length_b 3.73264300
_cell_length_c 3.73264300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHg... | [
[
0,
0,
0
],
[
1.8663214999999997,
1.8663215,
1.8663215000000002
]
] | [
[
3.732643,
0,
2.285584651154887e-16
],
[
-2.285584651154887e-16,
3.732643,
2.285584651154887e-16
],
[
0,
0,
3.732643
]
] | [
39,
80
] | [
1,
1,
1
] | -0.516279 | 0 | 0 | 221 | 221 | [
"Y",
"Hg"
] |
mp-756951 | mp-756951 | LiSbO3 | # generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40736284
_cell_length_b 5.40736284
_cell_length_c 5.21453137
_cell_angle_alpha 82.64105637
_cell_angle_beta 82.64105637
_cell_angle_gamma 122.74997193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18106600
_cell_length_b 9.49288400
_cell_length_c 5.21453137
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50716203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5804211986960917,
4.5979574533858344e-17,
2.5116739777472876
],
[
4.191132708538981,
5.024706996254036,
6.045711733603425
],
[
1.3483279600086766,
2.5123534981270184,
4.391965505101828
],
[
4.423225947226395,
2.512353498127018,
4.165420206248886
],
... | [
[
4.547804538811761,
0,
2.48211981416847
],
[
1.2237493684233105,
5.024706996254036,
0.6679030571822423
],
[
0,
0,
5.40736284
]
] | [
3,
3,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.077061 | 2.751 | 0.041133 | 12 | 12 | [
"Li",
"O",
"Sb"
] |
mp-1224927 | mp-1224927 | Fe3Ni3Pt2 | # generated using pymatgen
data_Fe3Ni3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64784400
_cell_length_b 3.68160500
_cell_length_c 7.23053100
_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_Fe3Ni3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64784400
_cell_length_b 3.68160500
_cell_length_c 7.23053100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8239219999999998,
1.8408025,
1.8355136775360004
],
[
1.8239219999999998,
1.8408025,
5.395017322464001
],
[
-1.1271664447437226e-16,
1.8408025,
3.6152655
],
[
-1.1271664447437226e-16,
1.8408025,
1.1271664447437226e-16
],
[
1.823922,
0,
3... | [
[
3.647844,
0,
2.2336602391944387e-16
],
[
-2.2543328894874453e-16,
3.681605,
2.2543328894874453e-16
],
[
0,
0,
7.230531
]
] | [
26,
26,
26,
28,
28,
28,
78,
78
] | [
1,
1,
1
] | -0.153226 | 0 | 0.007713 | 47 | 47 | [
"Fe",
"Ni",
"Pt"
] |
mp-21875 | mp-21875 | Y4GaCo4 | # generated using pymatgen
data_Y4GaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47835615
_cell_length_b 5.47835615
_cell_length_c 8.92634525
_cell_angle_alpha 71.11785462
_cell_angle_beta 71.11785462
_cell_angle_gamma 43.62894421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y4GaCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17212399
_cell_length_b 4.07154000
_cell_length_c 8.92634525
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.40072977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.405614808940205,
4.2010541147374365,
7.898921939072662
],
[
1.26810803411926,
0.7490263801669526,
3.4793158180002104
],
[
2.1200223385567125,
1.6571978482450809,
8.716061922627151
],
[
3.553700504502753,
3.2928826466593084,
2.662175834445723
],
[
... | [
[
3.961955410662455,
0,
0.9382682270496526
],
[
1.7117674323970105,
4.950080494904389,
1.6059082967575957
],
[
0,
0,
8.834061233265624
]
] | [
39,
39,
39,
39,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.312419 | 0 | 0.000026 | 12 | 12 | [
"Y",
"Ga",
"Co"
] |
mp-977358 | mp-977358 | Ho2AgIr | # generated using pymatgen
data_Ho2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95300723
_cell_length_b 4.95300723
_cell_length_c 4.95300723
_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_Ho2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00461000
_cell_length_b 7.00461000
_cell_length_c 7.00461000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.429810028769331,
1.0110283671513265,
2.4765036149999995
],
[
4.289430086307994,
3.033085101453981,
7.429510844999999
],
[
0,
0,
0
],
[
2.8596200575386628,
2.0220567343026534,
4.953007229999999
]
] | [
[
4.289430086307994,
0,
2.4765036149999995
],
[
1.4298100287693305,
4.044113468605308,
2.4765036149999995
],
[
0,
0,
4.95300723
]
] | [
67,
67,
47,
77
] | [
1,
1,
1
] | -0.632455 | 0 | 0.019644 | 225 | 225 | [
"Ho",
"Ag",
"Ir"
] |
mp-546953 | mp-546953 | Co2As2O7 | # generated using pymatgen
data_Co2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90623146
_cell_length_b 5.34830392
_cell_length_c 5.46262714
_cell_angle_alpha 107.04163967
_cell_angle_beta 95.91419517
_cell_angle_gamma 97.26359609
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90623146
_cell_length_b 5.34830392
_cell_length_c 5.46262714
_cell_angle_alpha 107.04163967
_cell_angle_beta 95.91419517
_cell_angle_gamma 97.26359609
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8886872967843413,
3.466754916170379,
0.35199597384184844
],
[
2.1482078681485883,
1.5881105859504765,
3.0527720706042905
],
[
-0.12463826416476233,
3.7995392190076998,
2.8877185993691916
],
[
4.164843378618752,
1.226239620673017,
0.4857381059613636
]... | [
[
4.880117157411118,
0,
-0.5055330543449729
],
[
-0.8421964036690109,
5.043638363124541,
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],
[
0,
0,
5.46262714
]
] | [
27,
27,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.554511 | 1.5274 | 0.032197 | 2 | 2 | [
"As",
"Co",
"O"
] |
mp-1518215 | mp-1518215 | Sr2InBiO6 | # generated using pymatgen
data_Sr2InBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98452716
_cell_length_b 5.98452716
_cell_length_c 5.98452716
_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_Sr2InBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46339947
_cell_length_b 8.46339947
_cell_length_c 8.46339947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.18275255019794,
3.6647594734568374,
8.976790739999998
],
[
1.7275841833993137,
1.2215864911522805,
2.9922635800000013
],
[
3.4551683667986266,
2.4431729823045587,
5.98452716
],
[
0,
0,
0
],
[
2.5858273092535744,
3.67260689621254,
4.4787... | [
[
5.18275255019794,
0,
2.9922635799999995
],
[
1.7275841833993124,
4.886345964609116,
2.9922635799999995
],
[
0,
0,
5.98452716
]
] | [
38,
38,
49,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235376 | 0 | 0.070914 | 225 | 225 | [
"Bi",
"In",
"O",
"Sr"
] |
mp-1174000 | mp-1174000 | Li5Mn(CoO4)2 | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83874200
_cell_length_b 4.96760100
_cell_length_c 5.08072017
_cell_angle_alpha 70.78659421
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96760100
_cell_length_b 5.83874200
_cell_length_c 5.08072017
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.21340579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.647799500656153,
2.3988604983527693,
0.04706026052000005
],
[
-0.8360009993438472,
2.3988604983527693,
1.4742064513540003
],
[
1.647799500656153,
2.398860498352769,
2.8725559666440006
],
[
-0.8360009993438472,
2.3988604983527693,
4.369953901222
],
... | [
[
4.967601,
0,
3.0417783320455957e-16
],
[
-1.6720019986876944,
4.7977209967055385,
3.111043846776948e-16
],
[
0,
0,
5.838742
]
] | [
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.8861 | 0.8935 | 0.037386 | 3 | 3 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1101184 | mp-1101184 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59041590
_cell_length_b 4.59041590
_cell_length_c 9.16504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.02581022
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37605400
_cell_length_b 6.60557400
_cell_length_c 9.16504900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-0.1242435502520373,
4.550841947095265,
3.1504672636520006
],
[
-0.1242435502520373,
4.550841947095265,
6.014581736348001
],
[
-0.11963344513424538,
4.546392026592641,
2.8108190693450587e-16
],
[
2.2621227080875377,
2.2473933557014667,
4.5825245
],
[... | [
[
4.5904159,
0,
2.8108190693450582e-16
],
[
-0.16226978844528805,
4.587546909921547,
2.8108190693450582e-16
],
[
0,
0,
9.165049
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.590674 | 0 | 0.016305 | 38 | 38 | [
"F",
"O",
"V"
] |
mp-1079574 | mp-1079574 | TePb | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58752200
_cell_length_b 4.65668700
_cell_length_c 13.93414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58752200
_cell_length_b 4.65668700
_cell_length_c 13.93414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.320597032429999,
3.49251525,
5.159801440551
],
[
2.56068596757,
3.49251525,
12.126875940551
],
[
0.26692496756999995,
1.16417175,
8.774347559449
],
[
2.02683603243,
1.16417175,
1.8072730594490003
],
[
4.282928889288,
3.49251525,
2.11964... | [
[
4.587522,
0,
2.809047066659032e-16
],
[
-2.851398414590545e-16,
4.656687,
2.851398414590545e-16
],
[
0,
0,
13.934149
]
] | [
52,
52,
52,
52,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.561266 | 1.4257 | 0.05548 | 62 | 62 | [
"Pb",
"Te"
] |
mvc-15861 | mvc-15861 | MgWF6 | # generated using pymatgen
data_MgWF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66315337
_cell_length_b 5.66315337
_cell_length_c 5.66315404
_cell_angle_alpha 56.91228743
_cell_angle_beta 56.91228743
_cell_angle_gamma 56.91228817
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgWF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39682613
_cell_length_b 5.39682613
_cell_length_c 14.18677481
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2101771433067725,
2.219546754569719,
5.403089377801732
],
[
0,
0,
0
],
[
5.084931826978585,
2.933188744379502,
5.300981327507554
],
[
2.5698095987108815,
3.7215007261065205,
4.233268824449413
],
[
2.873728300848392,
3.349051902502703,
7... | [
[
4.7447927036949284,
0,
2.5715123578017316
],
[
1.6755615829186163,
4.439093509139438,
2.5715123578017316
],
[
0,
0,
5.66315404
]
] | [
12,
74,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.207012 | 3.7421 | 0 | 148 | 148 | [
"Mg",
"W",
"F"
] |
mp-755389 | mp-755389 | CaEuO2 | # generated using pymatgen
data_CaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10847095
_cell_length_b 6.10847095
_cell_length_c 6.10847045
_cell_angle_alpha 33.34458459
_cell_angle_beta 33.34458459
_cell_angle_gamma 33.34458897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50500770
_cell_length_b 3.50500770
_cell_length_c 17.29061893
_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
],
[
2.4429566767121647,
1.4948527963165155,
4.059811900500266
],
[
1.2416522745923713,
0.7597708925502394,
1.9625443789722645
],
[
3.6442610788319576,
2.2299347000827914,
6.157079422028267
]
] | [
[
3.357661756813178,
0,
1.0055766755002657
],
[
1.5282515966111514,
2.9897055926330314,
1.0055766755002657
],
[
0,
0,
6.10847045
]
] | [
20,
63,
8,
8
] | [
1,
1,
1
] | -3.18099 | 0 | 0.032746 | 166 | 166 | [
"Ca",
"Eu",
"O"
] |
mp-1219103 | mp-1219103 | SmAlGa | # generated using pymatgen
data_SmAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41579555
_cell_length_b 4.41579555
_cell_length_c 3.89053500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41579555
_cell_length_b 4.41579555
_cell_length_c 3.89053500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.76078628063302e-16,
2.5494609208315158,
-2.967915588693472e-7
],
[
1.9452675000000004,
1.2747304604157585,
2.207897626604221
],
[
1.9452675,
0,
1.1911328086801869e-16
]
] | [
[
3.890535,
0,
2.3822656173603737e-16
],
[
1.464117942094953e-15,
3.824191381247274,
-2.2078982201873387
],
[
0,
0,
4.41579555
]
] | [
62,
13,
31
] | [
1,
1,
1
] | -0.585358 | 0 | 0.014265 | 187 | 187 | [
"Al",
"Ga",
"Sm"
] |
mp-1183764 | mp-1183764 | CeLuMg2 | # generated using pymatgen
data_CeLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34766898
_cell_length_b 5.34766898
_cell_length_c 5.34766898
_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_CeLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56274600
_cell_length_b 7.56274600
_cell_length_c 7.56274600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.087478125140011,
2.183176719051631,
5.347668980000001
],
[
0,
0,
0
],
[
4.631217187710017,
3.274765078577445,
8.021503469999999
],
[
1.5437390625700063,
1.0915883595258162,
2.6738344900000013
]
] | [
[
4.631217187710018,
0,
2.6738344899999995
],
[
1.5437390625700054,
4.366353438103259,
2.67383449
],
[
0,
0,
5.347668979999999
]
] | [
58,
71,
12,
12
] | [
1,
1,
1
] | -0.004763 | 0 | 0.02767 | 225 | 225 | [
"Ce",
"Lu",
"Mg"
] |
mp-972549 | mp-972549 | SmLu3 | # generated using pymatgen
data_SmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12872170
_cell_length_b 7.12872170
_cell_length_c 5.57325300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999720
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12872170
_cell_length_b 7.12872170
_cell_length_c 5.57325300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3933132500000016,
4.115769508597943,
-2.0113443768156273e-7
],
[
4.179939750000001,
2.0578847542989713,
3.5643607494327805
],
[
4.179939750000002,
5.155828579190152,
-1.8014353542730108
],
[
4.179939750000001,
2.0356513674135255,
-9.948069037539661e-8
... | [
[
5.573253,
0,
3.412633223644192e-16
],
[
2.3636259468924056e-15,
6.173654262896915,
-3.5643611517016565
],
[
0,
0,
7.1287217
]
] | [
62,
62,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.006805 | 0 | 0.006805 | 194 | 194 | [
"Sm",
"Lu"
] |
mp-1181055 | mp-1181055 | Ho5Tl3 | # generated using pymatgen
data_Ho5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96138606
_cell_length_b 8.96138606
_cell_length_c 6.71854100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96138606
_cell_length_b 8.96138606
_cell_length_c 6.71854100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.359270500000001,
2.5869293152961537,
4.480693050317696
],
[
3.359270500000002,
5.173858630592306,
4.063539177439464e-8
],
[
1.9808473205758755e-15,
5.173858630592306,
4.063539133030543e-8
],
[
9.90423660287938e-16,
2.5869293152961537,
4.480693050317696... | [
[
6.718541,
0,
4.113919865295129e-16
],
[
2.9712709808638134e-15,
7.76078794588846,
-4.480692969046913
],
[
0,
0,
8.96138606
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.296671 | 0 | 0 | 193 | 193 | [
"Ho",
"Tl"
] |
mp-1225877 | mp-1225877 | ErFe2Co2B | # generated using pymatgen
data_ErFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98146240
_cell_length_b 4.98141823
_cell_length_c 6.93962601
_cell_angle_alpha 89.99383737
_cell_angle_beta 89.99317703
_cell_angle_gamma 60.80268258
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04175515
_cell_length_b 8.59300270
_cell_length_c 6.93962601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0003245275274663545,
0.0003043979590949349,
6.924449106050316
],
[
7.411439458588447,
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3.500400714130885
],
[
3.705477944813863,
2.1740971947010306,
4.9776087171074295
],
[
1.215171861275815,
2.1744885635055815,
1.972579986605718
],... | [
[
4.981418201185575,
0,
0.0005357922979386211
],
[
2.43005090327929,
4.348542272783884,
0.0005932089365018947
],
[
0,
0,
6.93962601
]
] | [
68,
68,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.281009 | 0 | 0.027845 | 35 | 35 | [
"B",
"Co",
"Er",
"Fe"
] |
mp-29894 | mp-29894 | Hg2WO4 | # generated using pymatgen
data_Hg2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44288544
_cell_length_b 7.44288544
_cell_length_c 5.06804819
_cell_angle_alpha 75.36244985
_cell_angle_beta 75.36244985
_cell_angle_gamma 106.35305872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92181000
_cell_length_b 11.91584999
_cell_length_c 5.06804819
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.93742488
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9647022428288388,
1.6253856519900127,
2.3311485568104082
],
[
3.4696482267787654,
3.5356598936445107,
3.278532991167427
],
[
0.4475942516062599,
5.067796136950997,
1.735438587330934
],
[
-1.0573517323436676,
3.157521895296499,
0.7880541529739142
],
... | [
[
4.903558416970058,
0,
-1.2807135930895603
],
[
-2.4912619225349593,
6.6931817889410095,
-2.095584702769098
],
[
0,
0,
7.44288544
]
] | [
80,
80,
80,
80,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.450483 | 1.9327 | 0 | 15 | 15 | [
"Hg",
"O",
"W"
] |
mp-1078535 | mp-1078535 | Na2TcF6 | # generated using pymatgen
data_Na2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62016058
_cell_length_b 5.62016058
_cell_length_c 4.37267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62016058
_cell_length_b 5.62016058
_cell_length_c 4.37267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3692553899640016,
3.2448010014138715,
3.851007483872001e-7
],
[
3.003420610036001,
1.6224005007069355,
2.810080482550375
],
[
0,
0,
0
],
[
1.0554021973880015,
3.2065123495971886,
2.8100806705565593
],
[
1.0554021973880008,
0.830344576261809... | [
[
4.372676,
0,
2.677491833554226e-16
],
[
1.8634415322389954e-15,
4.867201502120808,
-2.810079712348878
],
[
0,
0,
5.62016058
]
] | [
11,
11,
43,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.699134 | 1.5765 | 0 | 164 | 164 | [
"F",
"Na",
"Tc"
] |
mp-998750 | mp-998750 | KAgCl3 | # generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20457059
_cell_length_b 7.20457059
_cell_length_c 7.20457038
_cell_angle_alpha 60.54654681
_cell_angle_beta 60.54654681
_cell_angle_gamma 60.54654914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26400583
_cell_length_b 7.26400583
_cell_length_c 17.57427632
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.206349531434059,
1.5666270051205278,
3.779761214812584
],
[
6.377016451591596,
4.528025157767193,
10.924651378460913
],
[
0.03254788464490886,
0.023110751183255656,
0.0557587228371114
],
[
4.203214804802446,
2.9845089038299197,
7.200648886485442
],
... | [
[
6.27341911456385,
0,
3.54260497364833
],
[
2.0679147257512245,
5.922796305293329,
3.54260497364833
],
[
0,
0,
7.20457038
]
] | [
19,
19,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.396656 | 0 | 0 | 161 | 161 | [
"Ag",
"Cl",
"K"
] |
mp-37386 | mp-37386 | La2SmS4 | # generated using pymatgen
data_La2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50227046
_cell_length_b 7.50227046
_cell_length_c 7.50227046
_cell_angle_alpha 109.41802527
_cell_angle_beta 109.41802527
_cell_angle_gamma 109.57766382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2SmS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66856200
_cell_length_b 8.66856200
_cell_length_c 8.65149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.326711459299682,
1.5625413792927068,
3.7277114871334778
],
[
-2.6646720618580915,
6.091902240880135,
0.013571614302120727
],
[
2.248547309262913,
0.7654443620172836,
-1.2236706250812666
],
[
2.178887194099663,
3.8272218100864213,
2.470764991890726
],... | [
[
7.075527162244054,
0,
-2.4941887351297503
],
[
-3.5307902118419703,
6.123554896138274,
-2.5138929907477214
],
[
0,
0,
7.50227046
]
] | [
57,
57,
57,
57,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.396462 | 0 | 0.035034 | 122 | 122 | [
"La",
"S",
"Sm"
] |
mp-760762 | mp-760762 | NbOF3 | # generated using pymatgen
data_NbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51524800
_cell_length_b 5.58613300
_cell_length_c 9.63139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51524800
_cell_length_b 5.58613300
_cell_length_c 9.63139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.6913749435359996,
5.137298385716,
3.476576872422
],
[
2.0662490564639997,
0.448834614284,
8.292273872422001
],
[
4.8238730564639996,
2.3442318857160003,
1.3391201275780005
],
[
3.448998943536,
3.241901114284,
6.154817127578
],
[
3.0485588472479... | [
[
5.515248,
0,
3.3771154048519204e-16
],
[
-3.420519949030701e-16,
5.586133,
3.420519949030701e-16
],
[
0,
0,
9.631394
]
] | [
41,
41,
41,
41,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.294246 | 3.6441 | 0 | 19 | 19 | [
"F",
"Nb",
"O"
] |
mp-1114572 | mp-1114572 | Rb2LiPrBr6 | # generated using pymatgen
data_Rb2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99142527
_cell_length_b 7.99142527
_cell_length_c 7.99142527
_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_Rb2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30158200
_cell_length_b 11.30158200
_cell_length_c 11.30158200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3069257654216417,
1.6312428524236071,
3.9957126350000025
],
[
6.920777296264917,
4.893728557270821,
11.987137905
],
[
4.613851530843278,
3.2624857048472133,
7.9914252700000015
],
[
0,
0,
0
],
[
3.490600147956421,
4.851003044480142,
6.04... | [
[
6.920777296264916,
0,
3.9957126350000007
],
[
2.3069257654216386,
6.5249714096944285,
3.9957126350000003
],
[
0,
0,
7.991425269999999
]
] | [
37,
37,
3,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.101824 | 4.0356 | 0.039317 | 225 | 225 | [
"Br",
"Li",
"Pr",
"Rb"
] |
mp-1104827 | mp-1104827 | Pr3GaCo3 | # generated using pymatgen
data_Pr3GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15056000
_cell_length_b 5.59542567
_cell_length_c 13.27729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.77043447
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr3GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15056000
_cell_length_b 10.39269000
_cell_length_c 13.27729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.816379625508944e-11,
2.1645063313028436,
5.23765388619
],
[
2.0752799999325364,
3.0318386677917144,
8.039641113810001
],
[
-4.816379625508944e-11,
2.1645063313028436,
1.4009936138100003
],
[
2.0752799999325364,
3.0318386677917144,
11.87630138619
],
... | [
[
4.15056,
0,
2.541485009334519e-16
],
[
-2.075280000115627,
5.196344999094558,
3.4262100683162167e-16
],
[
0,
0,
13.277295
]
] | [
59,
59,
59,
59,
59,
59,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.187783 | 0 | 0.00764 | 63 | 63 | [
"Co",
"Ga",
"Pr"
] |
mp-1188909 | mp-1188909 | EuP3 | # generated using pymatgen
data_EuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69717084
_cell_length_b 6.69717084
_cell_length_c 8.32993487
_cell_angle_alpha 78.71342724
_cell_angle_beta 78.71342724
_cell_angle_gamma 66.47044944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20339600
_cell_length_b 7.34113800
_cell_length_c 8.32993487
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.53214049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.387318814738356,
4.3048630486530675,
3.7452488479776602
],
[
2.645123690261773,
1.7827347535949154,
7.206177448702804
],
[
0.3846826938454501,
0.2592647027999386,
2.259628693753704
],
[
8.64775981115468,
5.828333099448043,
8.69179760292676
],
[
... | [
[
6.567651249503624,
0,
1.310745713340232
],
[
2.4647912554965066,
6.087597802247982,
1.310745713340232
],
[
0,
0,
8.32993487
]
] | [
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.667373 | 0 | 0.007356 | 12 | 12 | [
"Eu",
"P"
] |
mp-1215630 | mp-1215630 | Zn4CdSe4S | # generated using pymatgen
data_Zn4CdSe4S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09086729
_cell_length_b 5.79147500
_cell_length_c 10.79193021
_cell_angle_alpha 74.43541790
_cell_angle_beta 79.07443171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn4CdSe4S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09086729
_cell_length_b 5.79147500
_cell_length_c 20.38594224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4933879491718578,
2.2006267575544696,
7.736458963869262
],
[
2.9680575839859777,
4.450495792983397,
4.584018226594839
],
[
0.7485209754721984,
1.1236364692084402,
3.8776942143798374
],
[
2.227125332871565,
3.3004303876694663,
0.7456372091835726
],
... | [
[
4.016717170455348,
0,
-0.7753569223016753
],
[
-0.2999712270524768,
5.571023631005737,
-1.5539934495812038
],
[
0,
0,
10.791929941202422
]
] | [
30,
30,
30,
30,
48,
34,
34,
34,
34,
16
] | [
1,
1,
1
] | -0.936554 | 1.1071 | 0.018113 | 44 | 44 | [
"Cd",
"S",
"Se",
"Zn"
] |
mp-973847 | mp-973847 | La2ZnGa | # generated using pymatgen
data_La2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34248023
_cell_length_b 5.34248023
_cell_length_c 5.34248023
_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_La2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55540800
_cell_length_b 7.55540800
_cell_length_c 7.55540800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5422411994653769,
1.0905292103672428,
2.6712401150000002
],
[
4.626723598396131,
3.2715876311017285,
8.013720345
],
[
0,
0,
0
],
[
3.0844823989307537,
2.1810584207344856,
5.3424802300000005
]
] | [
[
4.626723598396131,
0,
2.6712401150000007
],
[
1.5422411994653769,
4.362116841468971,
2.6712401150000002
],
[
0,
0,
5.34248023
]
] | [
57,
57,
30,
31
] | [
1,
1,
1
] | -0.451313 | 0 | 0.002433 | 225 | 225 | [
"La",
"Zn",
"Ga"
] |
mp-29453 | mp-29453 | SmCl2 | # generated using pymatgen
data_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53225800
_cell_length_b 8.63556000
_cell_length_c 10.27559100
_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_SmCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53225800
_cell_length_b 8.63556000
_cell_length_c 10.27559100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6491934999999995,
5.33770872048,
3.3317473502490005
],
[
0.8830644999999998,
3.29785127952,
6.943843649751
],
[
2.6491934999999995,
7.61563127952,
8.469542850249
],
[
0.8830644999999999,
1.01992872048,
1.8060481497510001
],
[
2.6491935,
2.8... | [
[
3.532258,
0,
2.1628842267313157e-16
],
[
-5.287755456422459e-16,
8.63556,
5.287755456422459e-16
],
[
0,
0,
10.275591
]
] | [
62,
62,
62,
62,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.288913 | 0 | 0.075771 | 62 | 62 | [
"Cl",
"Sm"
] |
mp-1028708 | mp-1028708 | Te6MoW3S2 | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45159169
_cell_length_b 3.45159169
_cell_length_c 39.41352400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999410
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45159169
_cell_length_b 3.45159169
_cell_length_c 39.41352400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
26.447105220384003
],
[
0,
0,
11.635187592991997
],
[
1.725795998903829,
0.9963886660582804,
22.75362447282
],
[
1.725795998903829,
0.9963886660582804,
19.052221606932
],
[
0,
0,
30.170934381428
],
[
0,
0,
15.3578343... | [
[
3.4515919978076575,
0,
9.777564361194893e-16
],
[
-1.725795998903829,
2.989165998174841,
2.1134903575610516e-16
],
[
0,
0,
39.413524
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.544878 | 0.2129 | 0.076395 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1095520 | mp-1095520 | KPd2O3 | # generated using pymatgen
data_KPd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14968258
_cell_length_b 7.14968258
_cell_length_c 7.14968245
_cell_angle_alpha 51.79796957
_cell_angle_beta 51.79796957
_cell_angle_gamma 51.79796643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KPd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24576015
_cell_length_b 6.24576015
_cell_length_c 18.52115229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.443036901444163,
4.307943207221468,
8.17953895832278
],
[
1.3223620163045027,
0.8841576655179174,
4.426262711669037
],
[
2.8092353254715774,
3.086024173500052e-17,
1.364029804997954
],
[
1.073464133402756,
2.5960504363696932,
1.3640298049979536
],
... | [
[
5.618470650943155,
0,
2.728059609995908
],
[
2.146928266805512,
5.1921008727393865,
2.728059609995907
],
[
0,
0,
7.14968245
]
] | [
19,
19,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.138709 | 0.3064 | 0 | 166 | 166 | [
"K",
"O",
"Pd"
] |
mp-1218432 | mp-1218432 | Sr3Sm(FeO4)2 | # generated using pymatgen
data_Sr3Sm(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90133291
_cell_length_b 6.90133291
_cell_length_c 5.47622900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.34641302
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Sm(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46551000
_cell_length_b 12.67445400
_cell_length_c 5.47622900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.2443614465373067,
5.476229,
0.6223034783638356
],
[
1.7812404859172082,
5.476229,
4.13067593025951
],
[
4.287998857431786,
2.7381145,
3.0424864728461203
],
[
0.7015332011024561,
2.7381145,
1.6268473184740464
],
[
2.528293898019642,
2.738114... | [
[
5.018766372654954,
0,
-2.164205084897863
],
[
2.096611893755603e-15,
5.476229,
3.3532231581239556e-16
],
[
0,
0,
6.90133291
]
] | [
38,
38,
38,
62,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.694594 | 0.053 | 0.016014 | 38 | 38 | [
"Fe",
"O",
"Sm",
"Sr"
] |
mp-1228943 | mp-1228943 | AlGa3N4 | # generated using pymatgen
data_AlGa3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19312100
_cell_length_b 5.19139700
_cell_length_c 5.52885905
_cell_angle_alpha 89.96461022
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlGa3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19139700
_cell_length_b 3.19312100
_cell_length_c 5.52885905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03538978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5965605,
0.0016716295151249316,
1.8392976303940962
],
[
1.5965604999999998,
2.592692186562759,
3.6776402865565583
],
[
-1.5870225166579212e-16,
2.5918044578451,
0.9338605017864546
],
[
-9.472863494522993e-20,
0.0015470360108920172,
4.609554495875343
... | [
[
3.193121,
0,
1.955222705970098e-16
],
[
-3.1788132531956357e-16,
5.191396009704756,
0.0032065605460282194
],
[
0,
0,
5.52885905
]
] | [
13,
31,
31,
31,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.884013 | 2.2393 | 0.004699 | 6 | 6 | [
"Al",
"Ga",
"N"
] |
mp-1183531 | mp-1183531 | Ca2TlIn | # generated using pymatgen
data_Ca2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50563381
_cell_length_b 5.50563381
_cell_length_c 5.50563381
_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_Ca2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78614200
_cell_length_b 7.78614200
_cell_length_c 7.78614200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.589339581131503,
1.1238327954262728,
2.752816905
],
[
4.768018743394508,
3.371498386278817,
8.258450714999999
],
[
0,
0,
0
],
[
3.1786791622630055,
2.2476655908525447,
5.505633809999999
]
] | [
[
4.768018743394507,
0,
2.7528169049999995
],
[
1.5893395811315036,
4.495331181705089,
2.7528169049999995
],
[
0,
0,
5.50563381
]
] | [
20,
20,
81,
49
] | [
1,
1,
1
] | -0.449394 | 0 | 0.014006 | 225 | 225 | [
"Ca",
"In",
"Tl"
] |
mp-28514 | mp-28514 | Ba(BrO3)2 | # generated using pymatgen
data_Ba(BrO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27613198
_cell_length_b 7.98198713
_cell_length_c 7.41548100
_cell_angle_alpha 73.98753734
_cell_angle_beta 55.80210088
_cell_angle_gamma 50.21036178
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(BrO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08144200
_cell_length_b 12.43574400
_cell_length_c 13.76730799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5527803248535066,
4.554999653527878,
-3.065069081324954
],
[
5.26484283038567,
3.035065438311891,
0.9259244838046001
],
[
3.0932028156173583,
0.5724862620295319,
6.4612962779660075
],
[
-0.9811732801572478,
3.196069029861291,
-1.0151781238268218
],
... | [
[
7.1277730702556825,
0,
-2.04553401645513
],
[
-3.720476951872977,
6.079736860863948,
-2.045534016973354
],
[
0,
0,
7.981987129999999
]
] | [
56,
56,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.162318 | 4.3788 | 0.005518 | 43 | 43 | [
"Ba",
"Br",
"O"
] |
mp-861662 | mp-861662 | CaZrRh2 | # generated using pymatgen
data_CaZrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72808505
_cell_length_b 4.72808505
_cell_length_c 4.72808505
_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_CaZrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68652200
_cell_length_b 6.68652200
_cell_length_c 6.68652200
_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
],
[
2.7297611763689456,
1.9302326388302473,
4.728085049999999
],
[
4.094641764553418,
2.8953489582453718,
7.092127574999999
],
[
1.3648805881844723,
0.9651163194151239,
2.3640425249999995
]
] | [
[
4.094641764553418,
0,
2.3640425249999995
],
[
1.3648805881844714,
3.8604652776604955,
2.364042525
],
[
0,
0,
4.728085049999999
]
] | [
20,
40,
45,
45
] | [
1,
1,
1
] | -0.569585 | 0 | 0.048411 | 225 | 225 | [
"Ca",
"Zr",
"Rh"
] |
mp-20256 | mp-20256 | K3InP2 | # generated using pymatgen
data_K3InP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94718919
_cell_length_b 8.94718919
_cell_length_c 8.94718919
_cell_angle_alpha 134.74941436
_cell_angle_beta 128.96566139
_cell_angle_gamma 70.55742144
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3InP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88401800
_cell_length_b 7.70856800
_cell_length_c 14.60811600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.18926406885172598,
6.704685644141446,
-0.4541125883501202
],
[
4.073671523606143,
3.4087924246224715,
-3.646580329080626
],
[
3.8155495256805336,
2.6274290250505077,
0.20768673564635323
],
[
1.1546798719719331,
4.190155824194433,
2.7704923992798682
... | [
[
6.3542272991196365,
0,
-2.6483012061749465
],
[
-1.3839979014671706,
6.817584849244943,
-3.320708848898832
],
[
0,
0,
8.94718919
]
] | [
19,
19,
19,
19,
19,
19,
49,
49,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.369963 | 0.7981 | 0 | 72 | 72 | [
"In",
"K",
"P"
] |
mp-4731 | mp-4731 | K2UF6 | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66425737
_cell_length_b 6.66425737
_cell_length_c 3.74582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66425737
_cell_length_b 6.66425737
_cell_length_c 3.74582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8729110000000015,
3.847611028449951,
-4.190377069530817e-7
],
[
1.8729110000000007,
1.9238055142249755,
3.3321284754811487
],
[
0,
0,
0
],
[
1.8729110000000004,
1.3023720856034813,
-0.7519249687678585
],
[
1.872911,
1.888354471205814e-16,
... | [
[
3.745822,
0,
2.2936544612378684e-16
],
[
2.2096264723754414e-15,
5.771416542674926,
-3.332129313556559
],
[
0,
0,
6.66425737
]
] | [
19,
19,
92,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.604622 | 0.2852 | 0.034094 | 189 | 189 | [
"K",
"U",
"F"
] |
mp-1220118 | mp-1220118 | NdTiFe11H | # generated using pymatgen
data_NdTiFe11H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75248100
_cell_length_b 6.48146946
_cell_length_c 6.48148750
_cell_angle_alpha 97.35249154
_cell_angle_beta 111.50752964
_cell_angle_gamma 68.49287513
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NdTiFe11H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75248100
_cell_length_b 8.49619000
_cell_length_c 8.55961000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.60273406500103,
5.993830796396511,
2.6886336509611755
],
[
0.8084901135942772,
2.221733381900512,
4.42974574733123
],
[
3.8963318100248343,
4.631880483181512,
3.075196022189794
],
[
2.7121601626697838,
1.3777730617157478,
6.080294748035507
],
[
... | [
[
4.421575434122391,
0,
1.742339328525413
],
[
2.1943245783487324,
6.0300108615659065,
0.9128828047260642
],
[
0,
0,
6.481469089675833
]
] | [
60,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
1
] | [
1,
1,
1
] | -0.074724 | 0 | 0.065413 | 44 | 44 | [
"Fe",
"H",
"Nd",
"Ti"
] |
mp-1211251 | mp-1211251 | KTaCl6 | # generated using pymatgen
data_KTaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51422900
_cell_length_b 6.95662548
_cell_length_c 12.54217968
_cell_angle_alpha 100.60143385
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.91772252
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KTaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29403863
_cell_length_b 6.51422900
_cell_length_c 12.54217968
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.01729208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.747849500837001,
0,
9.406634760000001
],
[
0.7663794991630001,
0,
3.13554492
],
[
1.6285575010247875,
3.0061531028134922,
-0.6399258869431466
],
[
-1.6285569989752127,
3.0061531028134922,
5.631163953056854
],
[
2.478726101562296,
0.98063720... | [
[
6.514229,
0,
3.988814846881432e-16
],
[
-3.2571139979504253,
6.0123062056269845,
-1.2798517738862936
],
[
0,
0,
12.54217968
]
] | [
19,
19,
73,
73,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.984717 | 2.8634 | 0 | 15 | 15 | [
"Cl",
"K",
"Ta"
] |
mp-1186187 | mp-1186187 | NaTl2Sn | # generated using pymatgen
data_NaTl2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50664214
_cell_length_b 5.50664214
_cell_length_c 5.50664214
_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_NaTl2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78756800
_cell_length_b 7.78756800
_cell_length_c 7.78756800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.179261321859937,
2.2480772398512676,
5.506642139999999
],
[
1.58963066092997,
1.124038619925632,
2.75332107
],
[
4.7688919827899054,
3.372115859776902,
8.259963209999999
],
[
0,
0,
0
]
] | [
[
4.768891982789906,
0,
2.7533210699999997
],
[
1.5896306609299673,
4.496154479702536,
2.75332107
],
[
0,
0,
5.506642139999999
]
] | [
11,
81,
81,
50
] | [
1,
1,
1
] | -0.077717 | 0 | 0.032206 | 225 | 225 | [
"Na",
"Sn",
"Tl"
] |
mp-1017552 | mp-1017552 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87894619
_cell_length_b 3.87894619
_cell_length_c 6.02267400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000331
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87894619
_cell_length_b 3.87894619
_cell_length_c 6.02267400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.390699404475352e-16,
2.239510664316616,
1.469243367648001
],
[
1.9394729979669347,
1.119755332158308,
4.5534306323520015
],
[
1.390699404475352e-16,
2.239510664316616,
3.806643147048001
],
[
1.9394729979669347,
1.119755332158308,
2.2160308529520014
]... | [
[
3.878945995933869,
0,
1.0988159710919609e-15
],
[
-1.939472997966935,
3.359265996474925,
2.375169517824161e-16
],
[
0,
0,
6.022674
]
] | [
83,
83,
8,
8,
8
] | [
1,
1,
1
] | -1.570811 | 1.4193 | 0.070917 | 164 | 164 | [
"Bi",
"O"
] |
mp-1183330 | mp-1183330 | Ba3Sr | # generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04753813
_cell_length_b 7.04753813
_cell_length_c 7.04753813
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96672400
_cell_length_b 9.96672400
_cell_length_c 9.96672400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
6.103347054719477,
4.315718090327086,
10.571307195
],
[
2.034449018239824,
1.438572696775697,
3.523769065
],
[
4.068898036479652,
2.8771453935513915,
7.04753813
],
[
0,
0,
0
]
] | [
[
6.103347054719478,
0,
3.5237690649999993
],
[
2.0344490182398247,
5.75429078710278,
3.5237690650000006
],
[
0,
0,
7.0475381299999995
]
] | [
56,
56,
56,
38
] | [
1,
1,
1
] | 0.001628 | 0 | 0.003516 | 225 | 225 | [
"Ba",
"Sr"
] |
mp-1522883 | mp-1522883 | BaSrGdNbO6 | # generated using pymatgen
data_BaSrGdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99135121
_cell_length_b 6.02643843
_cell_length_c 8.49572678
_cell_angle_alpha 90.30603607
_cell_angle_beta 90.23774916
_cell_angle_gamma 90.25919757
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrGdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99135121
_cell_length_b 6.02643843
_cell_length_c 8.49572678
_cell_angle_alpha 90.30603607
_cell_angle_beta 90.23774916
_cell_angle_gamma 90.25919757
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9735417300605715,
3.1710645715928916,
6.376212888353545
],
[
3.0451543201388658,
2.8552256180228937,
2.1268419031939314
],
[
0.03555930045571529,
0.19567472718905868,
6.364990528267941
],
[
5.983136749743723,
5.830615462426726,
2.138064263279534
],
... | [
[
5.991299629342095,
0,
-0.024861074267471056
],
[
0.02739642085734391,
6.026290189615785,
0.032189085814946325
],
[
0,
0,
8.49572678
]
] | [
56,
56,
38,
38,
64,
64,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.419371 | 2.7823 | 0.012331 | 2 | 2 | [
"Ba",
"Gd",
"Nb",
"O",
"Sr"
] |
mp-1212930 | mp-1212930 | ErTiClO3 | # generated using pymatgen
data_ErTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28345090
_cell_length_b 5.28345090
_cell_length_c 9.87048609
_cell_angle_alpha 74.41675801
_cell_angle_beta 74.41675801
_cell_angle_gamma 43.33997177
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82009800
_cell_length_b 3.90193400
_cell_length_c 9.87048609
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.80214449
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.469303253455533,
1.1333518944994703,
2.5823029313126535
],
[
4.061473815705393,
3.664351572064486,
9.464089435839558
],
[
4.748253166030541,
3.8684698660494496,
6.059927068134288
],
[
0.782523903130385,
0.9292336005145065,
5.986465299017925
],
[
... | [
[
3.8248707167109717,
0,
0.7716559735284266
],
[
1.7059063524499554,
4.797703466563957,
1.4095312612006516
],
[
0,
0,
9.865205132423133
]
] | [
68,
68,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.54294 | 3.1665 | 0 | 12 | 12 | [
"Cl",
"Er",
"O",
"Ti"
] |
mp-20588 | mp-20588 | ZrCuSiP | # generated using pymatgen
data_ZrCuSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59348400
_cell_length_b 3.59348400
_cell_length_c 9.52637700
_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_ZrCuSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59348400
_cell_length_b 3.59348400
_cell_length_c 9.52637700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1001871695968069e-16,
1.796742,
7.348485269391
],
[
1.796742,
0,
2.177891730609
],
[
1.796742,
1.796742,
4.7631885
],
[
0,
0,
4.7631885
],
[
1.796742,
1.796742,
2.2003743391936138e-16
],
[
0,
0,
0
],
[
-1.100187... | [
[
3.593484,
0,
2.2003743391936138e-16
],
[
-2.2003743391936138e-16,
3.593484,
2.2003743391936138e-16
],
[
0,
0,
9.526377
]
] | [
40,
40,
29,
29,
14,
14,
15,
15
] | [
1,
1,
1
] | -0.698526 | 0 | 0.00735 | 129 | 129 | [
"Cu",
"P",
"Si",
"Zr"
] |
mvc-16572 | mvc-16572 | CaMoO3 | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50477500
_cell_length_b 5.73031556
_cell_length_c 7.98621926
_cell_angle_alpha 89.80294805
_cell_angle_beta 89.89011788
_cell_angle_gamma 89.27278409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05800038595203952,
0.2761372436928185,
6.004646699300942
],
[
2.860731776057163,
2.5452264148124386,
2.0058379635644386
],
[
2.7167244391393535,
3.1845941751657434,
6.010646066725665
],
[
5.519455829244477,
5.453683346285363,
2.011837330989162
],
[... | [
[
5.504764876790176,
0,
0.010557077353286246
],
[
0.07269133840634054,
5.729820589978182,
0.019707692936817324
],
[
0,
0,
7.98621926
]
] | [
20,
20,
20,
20,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.609684 | 1.1044 | 0.009695 | 2 | 2 | [
"Ca",
"Mo",
"O"
] |
mp-20569 | mp-20569 | MnSnO3 | # generated using pymatgen
data_MnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43694420
_cell_length_b 5.82273832
_cell_length_c 5.43688330
_cell_angle_alpha 90.00409734
_cell_angle_beta 60.00530619
_cell_angle_gamma 62.17176481
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43691375
_cell_length_b 5.43691375
_cell_length_c 14.71298952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00015429281054297678,
2.8695750607240624,
-1.3399032625035594
],
[
2.7184803631867642,
1.0967061632840638,
4.6246213278374295
],
[
2.717856189175022,
2.7670021384489996,
1.4106063938779423
],
[
0.0007403927462599705,
1.1988349095888668,
1.8734934271391... | [
[
5.4369441544995105,
0,
-0.0007033969306272632
],
[
-2.718333979527354,
3.9658568773222527,
-2.538176436373496
],
[
0,
0,
5.822996074902473
]
] | [
25,
25,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.08388 | 0.8885 | 0 | 148 | 148 | [
"Mn",
"O",
"Sn"
] |
mp-1179009 | mp-1179009 | Tb5BiAu2 | # generated using pymatgen
data_Tb5BiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78217302
_cell_length_b 8.78217302
_cell_length_c 8.78217302
_cell_angle_alpha 124.32409683
_cell_angle_beta 124.32409683
_cell_angle_gamma 82.66058864
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb5BiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20206600
_cell_length_b 8.20206600
_cell_length_c 13.18933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6151047668318017,
3.482557347519827,
-3.8301389919261246
],
[
0,
0,
0
],
[
2.3140044914956484,
4.903691489436939,
1.647532728477919
],
[
1.4487233116316878,
0.10716525469787923,
5.477671720612009
],
[
-0.9308512911617016,
3.5897226022177082... | [
[
7.252856123756902,
0,
-3.830138991374933
],
[
-2.0226465900932995,
6.965114695039656,
-3.8301389924773166
],
[
0,
0,
8.78217302
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.685388 | 0 | 0.006759 | 140 | 140 | [
"Au",
"Bi",
"Tb"
] |
mp-556209 | mp-556209 | RbLiMoO4 | # generated using pymatgen
data_RbLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75533744
_cell_length_b 5.75533744
_cell_length_c 10.23333638
_cell_angle_alpha 72.17069718
_cell_angle_beta 72.17069718
_cell_angle_gamma 60.51742040
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94244800
_cell_length_b 5.80029000
_cell_length_c 10.23333638
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.76136211
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3665442808553951,
2.5772768223690172,
4.143525021582514
],
[
-0.2590304979547566,
4.778564317677199,
9.189867331910916
],
[
0.30261381672615395,
1.8859847865044286,
0.8327245213250438
],
[
-1.2272826670002759,
4.2699079016127355,
5.817184564232893
],... | [
[
5.557549971413592,
0,
-1.4958433619555667
],
[
-2.979523536371384,
4.921068622857918,
-0.17155801816872002
],
[
0,
0,
10.08856189461287
]
] | [
37,
37,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.257654 | 4.5625 | 0 | 9 | 9 | [
"Li",
"Mo",
"O",
"Rb"
] |
mp-863651 | mp-863651 | Ho2CdIn | # generated using pymatgen
data_Ho2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28627938
_cell_length_b 5.28627938
_cell_length_c 5.28627938
_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_Ho2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47592799
_cell_length_b 7.47592799
_cell_length_c 7.47592799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.578052234581851,
3.237171779699055,
7.929419069999998
],
[
1.5260174115272842,
1.0790572598996861,
2.6431396900000013
],
[
3.052034823054567,
2.1581145197993705,
5.286279379999999
],
[
0,
0,
0
]
] | [
[
4.578052234581852,
0,
2.6431396899999995
],
[
1.5260174115272829,
4.316229039598739,
2.643139689999999
],
[
0,
0,
5.286279379999999
]
] | [
67,
67,
48,
49
] | [
1,
1,
1
] | -0.397858 | 0 | 0 | 225 | 225 | [
"Ho",
"Cd",
"In"
] |
mp-1226885 | mp-1226885 | Ce2CuSi3 | # generated using pymatgen
data_Ce2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11126618
_cell_length_b 4.11126618
_cell_length_c 8.06108300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000282
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11126618
_cell_length_b 4.11126618
_cell_length_c 8.06108300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0556330023801093,
1.1868203347290578,
1.9969962748390007
],
[
2.0556330023801093,
1.1868203347290578,
6.064086725161001
],
[
2.9194180388861355e-16,
2.373640669458116,
4.030541500000001
],
[
2.9194180388861355e-16,
2.373640669458116,
5.560372567351059e... | [
[
4.1112660047602185,
0,
1.164626873427341e-15
],
[
-2.055633002380109,
3.5604610041871734,
2.5174244838898834e-16
],
[
0,
0,
8.061083
]
] | [
58,
58,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.622031 | 0 | 0 | 187 | 187 | [
"Ce",
"Cu",
"Si"
] |
mp-755261 | mp-755261 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22193800
_cell_length_b 4.95099200
_cell_length_c 14.80539405
_cell_angle_alpha 87.50723286
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95099200
_cell_length_b 3.22193800
_cell_length_c 14.80539405
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.49276714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-2.9809096482572096e-16,
4.868194895593791,
4.641081435567674
],
[
3.221938,
0.07811207975470301,
9.94897778287266
],
[
1.6109689999999999,
2.591172372106062,
2.4743336676183034
],
[
1.6109689999999999,
2.473153487674247,
7.2... | [
[
3.221938,
0,
1.9728680293756126e-16
],
[
-3.02873950248038e-16,
4.946306975348494,
-0.2153348315596661
],
[
0,
0,
14.80539405
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.72669 | 0 | 0.047885 | 10 | 10 | [
"F",
"Mn",
"O"
] |
mp-1078408 | mp-1078408 | LaNi2AsN | # generated using pymatgen
data_LaNi2AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99625915
_cell_length_b 5.99625915
_cell_length_c 6.99315900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.01420575
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaNi2AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70447800
_cell_length_b 11.40602200
_cell_length_c 6.99315900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.7057887228730775e-15,
5.2709166696982725,
5.244869250000001
],
[
1.8522390002272966,
0.43209433151816484,
1.7482897500000008
],
[
-1.0573780707760145e-15,
1.9175804190490153,
3.8697624368760004
],
[
1.8522390002272962,
3.7854305821674217,
3.1233965631... | [
[
3.7044780004545936,
0,
1.0493932103528355e-15
],
[
-1.8522390002272986,
5.703011001216437,
3.671649787452765e-16
],
[
0,
0,
6.993159
]
] | [
57,
57,
28,
28,
28,
28,
33,
33,
7,
7
] | [
1,
1,
1
] | -0.833233 | 0 | 0 | 63 | 63 | [
"As",
"La",
"N",
"Ni"
] |
mp-1276873 | mp-1276873 | Co2PO5 | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41166629
_cell_length_b 5.35539090
_cell_length_c 7.35005307
_cell_angle_alpha 111.46016563
_cell_angle_beta 111.63652396
_cell_angle_gamma 89.97461617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35539090
_cell_length_b 5.41166629
_cell_length_c 12.56252744
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7190195211004342,
4.971005875596475,
2.9670013787823013
],
[
2.1067362698716,
2.485502937798237,
5.640458195421623
],
[
1.7190195211004347,
4.971005875596474,
6.637194809326841
],
[
3.9007357884413008,
3.1287312140769186,
8... | [
[
4.98890603728553,
0,
1.9470563019437308
],
[
-0.7754334975423306,
4.971005875596475,
1.993473227810436
],
[
0,
0,
7.340386861089079
]
] | [
27,
27,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.909662 | 0.1886 | 0.049719 | 74 | 74 | [
"Co",
"O",
"P"
] |
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