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-11166 | mp-11166 | BaZnCO3F2 | # generated using pymatgen
data_BaZnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92015369
_cell_length_b 4.92015369
_cell_length_c 10.13364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999587
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaZnCO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92015369
_cell_length_b 4.92015369
_cell_length_c 10.13364400
_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,
5.066822
],
[
0,
0,
0
],
[
8.311898206222141e-16,
2.8406519982666625,
2.5334110000000005
],
[
2.4600769985701185,
1.4203259991333312,
7.600233000000001
],
[
2.4600769985701185,
1.4203259991333312,
2.533411000000001
],
[
8.31... | [
[
4.920153997140236,
0,
1.3937661926608097e-15
],
[
-2.4600769985701163,
4.260977997399994,
3.0127252338857697e-16
],
[
0,
0,
10.133644
]
] | [
56,
56,
30,
30,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.710567 | 4.7789 | 0 | 176 | 176 | [
"Ba",
"C",
"F",
"O",
"Zn"
] |
mp-1147773 | mp-1147773 | K2ZnS2 | # generated using pymatgen
data_K2ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83797577
_cell_length_b 7.83797577
_cell_length_c 7.83797577
_cell_angle_alpha 133.01502583
_cell_angle_beta 128.62231488
_cell_angle_gamma 72.15915019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2ZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24888600
_cell_length_b 6.79526800
_cell_length_c 12.66930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7850991160105298,
1.1426076474787998,
4.106919480742455
],
[
2.665491130473919,
4.845682339150625,
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],
[
4.232389882154365,
3.098455016591811,
1.8993459848499585
],
[
0.21820036433008416,
2.8898349700376147,
0.5020064809572473
],
... | [
[
5.730930540516398,
0,
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],
[
-1.28034029403195,
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],
[
0,
0,
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]
] | [
19,
19,
19,
19,
30,
30,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.263975 | 2.8333 | 0 | 72 | 72 | [
"K",
"S",
"Zn"
] |
mp-978906 | mp-978906 | Sm3Dy | # generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23367401
_cell_length_b 6.23367401
_cell_length_c 6.23367401
_cell_angle_alpha 131.74324433
_cell_angle_beta 131.74324433
_cell_angle_gamma 70.63484808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09643400
_cell_length_b 5.09643400
_cell_length_c 10.17288000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.255086259720941,
1.1391492880472553,
1.033503846085054
],
[
0.46292305397991895,
3.4174478641417663,
1.0335038459291934
],
[
1.8590046568504301,
2.278298576094511,
-2.0833331589928763
],
[
0,
0,
0
]
] | [
[
4.6511678625914525,
0,
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],
[
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],
[
0,
0,
6.2336740100000005
]
] | [
62,
62,
62,
66
] | [
1,
1,
1
] | 0.016517 | 0 | 0.016517 | 139 | 139 | [
"Dy",
"Sm"
] |
mp-1096836 | mp-1096836 | Ba3SnS4 | # generated using pymatgen
data_Ba3SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33257700
_cell_length_b 6.33257700
_cell_length_c 6.33257700
_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_Ba3SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33257700
_cell_length_b 6.33257700
_cell_length_c 6.33257700
_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,
3.1662885
],
[
-1.9387925383510371e-16,
3.1662885,
1.9387925383510371e-16
],
[
3.1662885,
0,
1.9387925383510371e-16
],
[
3.1662885,
3.1662885,
3.1662885000000003
],
[
0,
0,
0
],
[
3.1662885,
3.1662885,
3.877585076702... | [
[
6.332577,
0,
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],
[
-3.8775850767020743e-16,
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],
[
0,
0,
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]
] | [
56,
56,
56,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.881264 | 2.3073 | 0.055717 | 221 | 221 | [
"Ba",
"S",
"Sn"
] |
mp-1078776 | mp-1078776 | InBiS3 | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93575700
_cell_length_b 6.67033000
_cell_length_c 9.94385815
_cell_angle_alpha 88.66672546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InBiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67033000
_cell_length_b 3.93575700
_cell_length_c 9.94385815
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.33327454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.95181775,
1.6376294764890136,
9.876846730403056
],
[
0.9839392500000002,
5.0308946320924965,
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],
[
2.9518177499999996,
4.028942216254017,
3.3776502333856246
],
[
0.9839392500000004,
2.6395818923274934,
6.4110031416646915
],
[
... | [
[
3.935757,
0,
2.409956106135895e-16
],
[
-4.0832933523056515e-16,
6.66852410858151,
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],
[
0,
0,
9.94385815
]
] | [
49,
49,
83,
83,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.73661 | 1.4018 | 0.003336 | 11 | 11 | [
"Bi",
"In",
"S"
] |
mp-1226822 | mp-1226822 | Ce2Y(AlPd)3 | # generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19942288
_cell_length_b 7.19942288
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.60981178
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce2Y(AlPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13296200
_cell_length_b 12.50790200
_cell_length_c 4.15664800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0783240000000007,
2.615968953459429,
1.549088335792724
],
[
2.078324000000002,
6.195009899650169,
0.6256407676631267
],
[
2.078324000000001,
3.599705333761648,
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],
[
4.156648000000001,
1.4462468888008624,
-0.8247605473413827
],
[
... | [
[
4.156648,
0,
2.5452128341911235e-16
],
[
2.372264690749018e-15,
6.196218162191796,
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],
[
0,
0,
7.19942288
]
] | [
58,
58,
39,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | -0.812253 | 0 | 0.003998 | 38 | 38 | [
"Al",
"Ce",
"Pd",
"Y"
] |
mp-1186878 | mp-1186878 | Ta2Mo2O11 | # generated using pymatgen
data_Ta2Mo2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26896244
_cell_length_b 9.26896244
_cell_length_c 9.26896243
_cell_angle_alpha 35.88717648
_cell_angle_beta 35.88717648
_cell_angle_gamma 35.88717348
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2Mo2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71117223
_cell_length_b 5.71117223
_cell_length_c 25.98789169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9248809385299985,
1.8068780695881663,
9.505818675766074
],
[
4.940302814511998,
3.0519275827865875,
3.282145038285921
],
[
0.887546660612024,
0.5482919238422291,
6.528195933658798
],
[
6.977637092429973,
4.310513728532526,
6.259767780393198
],
[
... | [
[
5.433382774026606,
0,
1.7595006420259984
],
[
2.4318009790153896,
4.858805652374754,
1.7595006420259984
],
[
0,
0,
9.26896243
]
] | [
73,
73,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.610431 | 2.631 | 0 | 166 | 166 | [
"Mo",
"O",
"Ta"
] |
mp-33816 | mp-33816 | Rb6Fe2O5 | # generated using pymatgen
data_Rb6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05061196
_cell_length_b 7.05061196
_cell_length_c 7.10451798
_cell_angle_alpha 87.80900930
_cell_angle_beta 87.80900930
_cell_angle_gamma 117.65020189
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb6Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29953000
_cell_length_b 12.06488200
_cell_length_c 7.10451798
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.23537814
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.8744962234546145,
1.317750187868113,
-0.2436474467833077
],
[
4.532312026922256,
1.5231683307961958,
3.266001012938936
],
[
2.4035187178238857,
3.9834864288634386,
5.516835396450954
],
[
1.3237827667680422,
2.1939794548211973,
1.0919281110344043
],
... | [
[
7.0454575412498155,
0,
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],
[
-3.2847003607804304,
6.2329138856110315,
-0.26954970773708953
],
[
0,
0,
7.10451798
]
] | [
37,
37,
37,
37,
37,
37,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.423416 | 1.5102 | 0.001095 | 8 | 8 | [
"Fe",
"O",
"Rb"
] |
mp-550925 | mp-550925 | NaScAs2O7 | # generated using pymatgen
data_NaScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67465218
_cell_length_b 5.67465218
_cell_length_c 4.89163958
_cell_angle_alpha 82.54420814
_cell_angle_beta 82.54420814
_cell_angle_gamma 102.88497724
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07402000
_cell_length_b 8.87496200
_cell_length_c 4.89163958
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.01596205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7402064469237253,
4.115122612493618,
0.12348253316238562
],
[
2.0905971555886986,
2.0099571021693348,
2.800926287707271
],
[
4.204556896377095,
1.3720476714640386,
0.10290078515652144
],
[
-0.3306296109809603,
4.493942724789638,
3.1510294315569016
],... | [
[
4.850282123951627,
0,
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],
[
-0.9082303001982228,
5.456694644368857,
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],
[
0,
0,
5.67465218
]
] | [
11,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.3617 | 3.46 | 0 | 5 | 5 | [
"As",
"Na",
"O",
"Sc"
] |
mp-568263 | mp-568263 | GaSe | # generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81260047
_cell_length_b 3.81260047
_cell_length_c 35.10467100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81260047
_cell_length_b 3.81260047
_cell_length_c 35.10467100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9062999987275087,
1.1006029993041548,
27.506300066721003
],
[
0,
0,
16.306224993513002
],
[
-3.4675966273375122e-18,
2.20120599860831,
9.953964566721002
],
[
0,
0,
33.858560493513004
],
[
1.9062999987275087,
1.1006029993041548,
25.04167... | [
[
3.812599997455017,
0,
1.0800216793376992e-15
],
[
-1.9062999987275095,
3.3018089979124654,
2.334544481006597e-16
],
[
0,
0,
35.104671
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.82713 | 1.218 | 0.000047 | 186 | 186 | [
"Ga",
"Se"
] |
mp-1178391 | mp-1178391 | CsLiWO4 | # generated using pymatgen
data_CsLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11692324
_cell_length_b 6.11692324
_cell_length_c 6.11692324
_cell_angle_alpha 121.29213103
_cell_angle_beta 121.29213103
_cell_angle_gamma 87.77616421
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsLiWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99707000
_cell_length_b 5.99707000
_cell_length_c 8.81687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.5069791657015257,
1.2396797856166517,
0.11867905251538124
],
[
1.7868628598820353,
2.479359571233304,
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],
[
2.710675469847098,
1.69960098608043,
1.8235329635715927
],
[
0.020258513425011813,
2.089703421018278... | [
[
5.227095471521016,
0,
-2.9397825675481464
],
[
-1.6533697517569457,
4.958719142466608,
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],
[
0,
0,
6.11692324
]
] | [
55,
3,
74,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.32324 | 4.4251 | 0 | 82 | 82 | [
"Cs",
"Li",
"O",
"W"
] |
mp-1651775 | mp-1651775 | La2VFeO6 | # generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67931770
_cell_length_b 7.91052372
_cell_length_c 5.61022326
_cell_angle_alpha 89.69830718
_cell_angle_beta 89.54266822
_cell_angle_gamma 90.05762925
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61022326
_cell_length_b 5.67931770
_cell_length_c 7.91052372
_cell_angle_alpha 90.05762925
_cell_angle_beta 90.30169282
_cell_angle_gamma 90.45733178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7712414564771946,
2.5956707577024236,
1.9753937829629853
],
[
0.1073192661826757,
5.4436654240999225,
1.9704931787210245
],
[
2.8843507288031276,
3.0835026603132327,
5.911293315230141
],
[
5.548266855329866,
0.23545120257909383,
5.91627299712627
],
... | [
[
5.6101454861085625,
0,
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],
[
0.045362229453862264,
5.679133664080008,
0.0057123712629158566
],
[
0,
0,
7.91052372
]
] | [
57,
57,
57,
57,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.044803 | 0.1083 | 0.021312 | 2 | 2 | [
"Fe",
"La",
"O",
"V"
] |
mp-1566976 | mp-1566976 | BaSr3(CoO3)4 | # generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79441613
_cell_length_b 5.54183117
_cell_length_c 9.55395123
_cell_angle_alpha 89.98811056
_cell_angle_beta 90.60361055
_cell_angle_gamma 89.55942759
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaSr3(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79441613
_cell_length_b 5.54183117
_cell_length_c 9.55395123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.60361055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2271400755801554,
2.7760316351823895,
1.5702935951373203
],
[
1.2291175046077687,
5.536064477438765,
6.362968073905475
],
[
3.6157622137079644,
0.006212208822328229,
3.1858032161066805
],
[
3.59255952741851,
2.764837467634572,
7.911052826358232
],
... | [
[
4.794150075816497,
0,
-0.050508198867632324
],
[
0.04262763398144413,
5.541667102879776,
0.001149984680771451
],
[
0,
0,
9.55395123
]
] | [
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38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.027078 | 0.9631 | 0.005132 | 6 | 6 | [
"Ba",
"Co",
"O",
"Sr"
] |
mp-11433 | mp-11433 | ErGaCo | # generated using pymatgen
data_ErGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08057500
_cell_length_b 6.67198000
_cell_length_c 7.62891500
_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_ErGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08057500
_cell_length_b 6.67198000
_cell_length_c 7.62891500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0201437499999997,
3.5132444926599997,
5.221420148875
],
[
1.02014375,
0.17725449265999998,
6.221952351125
],
[
3.0604312499999993,
6.494725507339999,
1.4069626488750007
],
[
3.0604312499999997,
3.15873550734,
2.4074948511250005
],
[
3.060431249... | [
[
4.080575,
0,
2.4986315562153553e-16
],
[
-4.0854094754875787e-16,
6.67198,
4.0854094754875787e-16
],
[
0,
0,
7.628915
]
] | [
68,
68,
68,
68,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.499699 | 0 | 0 | 62 | 62 | [
"Co",
"Er",
"Ga"
] |
mp-767304 | mp-767304 | LiMn2F6 | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75630800
_cell_length_b 4.76293000
_cell_length_c 10.63825778
_cell_angle_alpha 65.07785319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76293000
_cell_length_b 4.75630800
_cell_length_c 10.63825778
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.92214681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.378154,
2.3804618533019966,
4.756735594229162
],
[
2.380047010584,
2.3621894281160505,
1.5332696325383428
],
[
0.0018930105839999986,
0.018272425185946163,
3.223465961690819
],
[
4.7544149894159995,
4.742651281418047,
6.290... | [
[
4.756308,
0,
2.9123986839794745e-16
],
[
-2.915224989138666e-16,
4.760923706603993,
-0.1382304047454587
],
[
0,
0,
9.651701593203782
]
] | [
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.926267 | 0 | 0.020246 | 14 | 14 | [
"F",
"Li",
"Mn"
] |
mp-1225229 | mp-1225229 | Gd(Fe5Si)2 | # generated using pymatgen
data_Gd(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73236500
_cell_length_b 6.36076714
_cell_length_c 6.36076714
_cell_angle_alpha 98.36006737
_cell_angle_beta 111.83878860
_cell_angle_gamma 68.16121140
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73236500
_cell_length_b 8.31586800
_cell_length_c 8.38382400
_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
],
[
5.193159513630189,
2.134238554898843,
6.123928274828463
],
[
5.806572086695872,
3.7698475203154627,
4.593293349827459
],
[
3.6197010325577943,
2.0950708478758715,
3.6893762228984968
],
[
2.987287774257373,
3.809015227338434,
... | [
[
4.392742793510894,
0,
1.7604230296389285
],
[
2.214246013304274,
5.904086075214305,
0.8356080530550505
],
[
0,
0,
6.360767512323014
]
] | [
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.216181 | 0 | 0.027644 | 71 | 71 | [
"Fe",
"Gd",
"Si"
] |
mp-540912 | mp-540912 | As3Ir | # generated using pymatgen
data_As3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44435784
_cell_length_b 7.44435784
_cell_length_c 7.44435784
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_As3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59600401
_cell_length_b 8.59600401
_cell_length_c 8.59600401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.5796675480191893,
5.191804121150669,
0.031271265585606015
],
[
0.19709654653349917,
2.1143584370035238,
4.994176492468999
],
[
-1.7767640945526872,
4.850422888633964,
2.512723879445077
],
[
2.2443542795424154,
2.1143584370035238,
-1.0025515222855197
... | [
[
7.018607881685747,
0,
-2.481452614433533
],
[
-3.5093039408428734,
6.078292723394079,
-2.481452612783234
],
[
0,
0,
7.44435784
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.429165 | 0.0268 | 0 | 204 | 204 | [
"As",
"Ir"
] |
mp-13570 | mp-13570 | Mg(ScGa)2 | # generated using pymatgen
data_Mg(ScGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15028700
_cell_length_b 7.15028700
_cell_length_c 3.95421000
_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_Mg(ScGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15028700
_cell_length_b 7.15028700
_cell_length_c 3.95421000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.95421,
3.5751435,
3.5751435000000003
],
[
0,
0,
0
],
[
1.977105,
1.227446867568,
2.347696632432
],
[
1.9771049999999997,
2.347696632432,
5.9228401324319995
],
[
1.9771049999999994,
5.9228401324319995,
4.802590367568
],
[
1.97710... | [
[
3.95421,
0,
2.4212553098282274e-16
],
[
-4.378288043767465e-16,
7.150287,
4.378288043767465e-16
],
[
0,
0,
7.150287
]
] | [
12,
12,
21,
21,
21,
21,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.508474 | 0 | 0 | 127 | 127 | [
"Mg",
"Sc",
"Ga"
] |
mp-1113050 | mp-1113050 | Cs2KGaCl6 | # generated using pymatgen
data_Cs2KGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70316753
_cell_length_b 7.70316753
_cell_length_c 7.70316753
_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_Cs2KGaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89392399
_cell_length_b 10.89392399
_cell_length_c 10.89392399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.22371292352914,
1.5724024876396208,
3.8515837649999987
],
[
6.671138770587428,
4.717207462918857,
11.554751294999999
],
[
4.447425847058284,
3.144804975279239,
7.703167529999999
],
[
0,
0,
0
],
[
3.205491074118954,
4.901165974752792,
5.... | [
[
6.671138770587428,
0,
3.851583764999999
],
[
2.2237129235291424,
6.289609950558475,
3.8515837650000004
],
[
0,
0,
7.703167529999999
]
] | [
55,
55,
19,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.014694 | 3.3618 | 0.052354 | 225 | 225 | [
"Cl",
"Cs",
"Ga",
"K"
] |
mp-1111624 | mp-1111624 | K2NaSbCl6 | # generated using pymatgen
data_K2NaSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62220946
_cell_length_b 7.62220946
_cell_length_c 7.62220946
_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_K2NaSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77943199
_cell_length_b 10.77943199
_cell_length_c 10.77943199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2003423417753556,
1.5558769908012424,
3.811104729999999
],
[
6.601027025326068,
4.667630972403727,
11.43331419
],
[
4.400684683550711,
3.111753981602485,
7.6222094600000005
],
[
0,
0,
0
],
[
3.282703941748704,
4.692817509130818,
5.68581... | [
[
6.6010270253260686,
0,
3.811104730000001
],
[
2.2003423417753547,
6.22350796320497,
3.8111047300000007
],
[
0,
0,
7.62220946
]
] | [
19,
19,
11,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.839559 | 3.1387 | 0.041589 | 225 | 225 | [
"Cl",
"K",
"Na",
"Sb"
] |
mp-1006322 | mp-1006322 | Ce(FeB)4 | # generated using pymatgen
data_Ce(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00782800
_cell_length_b 7.00782800
_cell_length_c 3.81675600
_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_Ce(FeB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00782800
_cell_length_b 7.00782800
_cell_length_c 3.81675600
_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
],
[
1.9083779999999997,
3.503914,
3.5039140000000004
],
[
0.3985685620559996,
6.087672152288001,
2.6996886508920004
],
[
0.39856856205599994,
0.920155847712,
4.308139349108
],
[
2.3069465620559995,
6.203602650892,
4.424069847712
... | [
[
3.816756,
0,
2.3370890092632273e-16
],
[
-4.291057064587599e-16,
7.007828,
4.291057064587599e-16
],
[
0,
0,
7.007828
]
] | [
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.49281 | 0.1466 | 0 | 86 | 86 | [
"B",
"Ce",
"Fe"
] |
mp-1187799 | mp-1187799 | YbZnPd2 | # generated using pymatgen
data_YbZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60300069
_cell_length_b 4.60300069
_cell_length_c 4.60300069
_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_YbZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50962600
_cell_length_b 6.50962600
_cell_length_c 6.50962600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.986304901002549,
2.818754502379048,
6.904501034999999
],
[
1.3287612135510152,
0.9395873396825667,
2.301500344999999
],
[
0,
0,
0
],
[
2.657543687451532,
1.8791671626964825,
4.60300069
]
] | [
[
3.9863155311773,
0,
2.3015003449999996
],
[
1.3287718437257656,
3.7583343253929633,
2.301500345
],
[
0,
0,
4.603000689999999
]
] | [
70,
30,
46,
46
] | [
1,
1,
1
] | -0.704617 | 0 | 0.013706 | 225 | 225 | [
"Pd",
"Yb",
"Zn"
] |
mp-866122 | mp-866122 | Tm2RuRh | # generated using pymatgen
data_Tm2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76698299
_cell_length_b 4.76698299
_cell_length_c 4.76698299
_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_Tm2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74153200
_cell_length_b 6.74153200
_cell_length_c 6.74153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3761094562494334,
0.9730563281689072,
2.383491495000001
],
[
4.128328368748301,
2.91916898450672,
7.150474485
],
[
0,
0,
0
],
[
2.752218912498867,
1.946112656337813,
4.76698299
]
] | [
[
4.1283283687483,
0,
2.3834914950000003
],
[
1.3761094562494331,
3.892225312675627,
2.383491495
],
[
0,
0,
4.766982989999999
]
] | [
69,
69,
44,
45
] | [
1,
1,
1
] | -0.725536 | 0 | 0 | 225 | 225 | [
"Rh",
"Ru",
"Tm"
] |
mp-19791 | mp-19791 | Ca(GeRu)2 | # generated using pymatgen
data_Ca(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86984140
_cell_length_b 5.86984140
_cell_length_c 5.86984140
_cell_angle_alpha 137.12408407
_cell_angle_beta 137.12408407
_cell_angle_gamma 62.24718855
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29077800
_cell_length_b 4.29077800
_cell_length_c 10.04980600
_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
],
[
1.2406572518842998,
1.4492740065979826,
3.159620977625361
],
[
2.1374685871197348,
2.496884339754166,
-0.42628269220906
],
[
2.841489326849882,
0.9865395865880371,
1.36666914289665
],
[
0.5366365121541526,
2.9596187597641115,
... | [
[
3.9939157341977474,
0,
-1.568251556914851
],
[
-0.6157898951937122,
3.9461583463521492,
-1.5682515576688483
],
[
0,
0,
5.8698414
]
] | [
20,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.51567 | 0 | 0 | 139 | 139 | [
"Ca",
"Ge",
"Ru"
] |
mvc-6615 | mvc-6615 | BiO2 | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28392604
_cell_length_b 6.28392604
_cell_length_c 6.28392604
_cell_angle_alpha 111.00378153
_cell_angle_beta 108.92860689
_cell_angle_gamma 108.49251045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11816800
_cell_length_b 7.30456200
_cell_length_c 7.34343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
-0.7737606298791796,
3.8333148330879867,
-1.9768399232467384
],
[
3.6532509295593987,
1.2777716110293287,
4.229184801589715
],
[
1.43974514984011,
2.5555432220586574,
1.126172439171488
],
[
1.9226494496058585e-17,
3.412696871998989e-17,
3.14196302
],
... | [
[
5.944113401080348,
0,
-2.038441155707881
],
[
-3.064623101400128,
5.111086444117316,
-1.9931400059491429
],
[
0,
0,
6.28392604
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.439044 | 0 | 0.02072 | 74 | 74 | [
"Bi",
"O"
] |
mp-1205574 | mp-1205574 | Cs2KScF6 | # generated using pymatgen
data_Cs2KScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59742506
_cell_length_b 6.59742506
_cell_length_c 6.59742506
_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_Cs2KScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 9.33016800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.713537701524075,
4.040081253312672,
9.896137589999999
],
[
1.9045125671746916,
1.3466937511042247,
3.29871253
],
[
3.8090251343493833,
2.6933875022084486,
6.597425059999999
],
[
0,
0,
0
],
[
2.7395727654283757,
4.205821546648571,
4.7450... | [
[
5.713537701524075,
0,
3.298712529999999
],
[
1.9045125671746912,
5.386775004416896,
3.2987125300000004
],
[
0,
0,
6.597425059999999
]
] | [
55,
55,
19,
21,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.581363 | 6.9867 | 0 | 225 | 225 | [
"Cs",
"F",
"K",
"Sc"
] |
mp-30648 | mp-30648 | LiMg2Ga | # generated using pymatgen
data_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72285670
_cell_length_b 4.72285670
_cell_length_c 4.72285670
_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_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67912800
_cell_length_b 6.67912800
_cell_length_c 6.67912800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.726742587089029,
1.9280981738808005,
4.7228567
],
[
1.363371293544516,
0.9640490869404007,
2.3614283500000015
],
[
4.090113880633543,
2.8921472608212015,
7.08428505
],
[
0,
0,
0
]
] | [
[
4.090113880633542,
0,
2.3614283499999997
],
[
1.363371293544515,
3.856196347761603,
2.3614283499999997
],
[
0,
0,
4.7228567
]
] | [
3,
12,
12,
31
] | [
1,
1,
1
] | -0.175748 | 0 | 0.005487 | 225 | 225 | [
"Li",
"Mg",
"Ga"
] |
mp-775737 | mp-775737 | LiNi9O10 | # generated using pymatgen
data_LiNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92045739
_cell_length_b 5.13022835
_cell_length_c 6.64479678
_cell_angle_alpha 97.57266902
_cell_angle_beta 77.12847249
_cell_angle_gamma 73.21164061
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13022835
_cell_length_b 5.92045739
_cell_length_c 6.64479678
_cell_angle_alpha 102.87152751
_cell_angle_beta 97.57266902
_cell_angle_gamma 106.78835939
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6932894906433467,
4.9048557375633015,
1.335715462978083
],
[
1.466158882697932,
1.6169456421245338,
4.631347135085471
],
[
0.5104720675477445,
4.366351626136226,
3.9693971193078292
],
[
3.8761874703994432,
0.5296753710994604,
3.2991594883331676
],
... | [
[
5.085485144690392,
0,
-0.6760797040860358
],
[
-1.9004294662015835,
5.449839708403668,
-1.3188747868941226
],
[
0,
0,
6.64479678
]
] | [
3,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.250244 | 0 | 0.023857 | 2 | 2 | [
"Li",
"Ni",
"O"
] |
mp-1105642 | mp-1105642 | TbFe4(CuO4)3 | # generated using pymatgen
data_TbFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45737293
_cell_length_b 6.45737293
_cell_length_c 6.45737293
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_TbFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45633200
_cell_length_b 7.45633200
_cell_length_c 7.45633200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.5220173961130463,
2.6362114594870754,
1.0762288214280833
],
[
3.0440347922260926,
5.272422918974151,
-1.0762288221438339
],
[
4.56605218833914,
2.636211459487075,
3.2286864642842503
],
[
-1.0613345844111627e-16,
5.2724229189741... | [
[
6.088069584452186,
0,
-2.1524576442876664
],
[
-3.0440347922260935,
5.272422918974151,
-2.152457642856167
],
[
0,
0,
6.45737293
]
] | [
65,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.648966 | 0 | 0.014954 | 204 | 204 | [
"Cu",
"Fe",
"O",
"Tb"
] |
mp-1078738 | mp-1078738 | Er2InCu2 | # generated using pymatgen
data_Er2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61023200
_cell_length_b 7.61023200
_cell_length_c 3.59008700
_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_Er2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61023200
_cell_length_b 7.61023200
_cell_length_c 3.59008700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7950434999999998,
5.13123697716,
1.3261209771600004
],
[
1.7950434999999998,
2.47899502284,
6.2841110228399994
],
[
1.7950435,
1.32612097716,
2.4789950228400004
],
[
1.7950434999999996,
6.2841110228399994,
5.13123697716
],
[
-2.329961564892189e... | [
[
3.590087,
0,
2.1982942766052619e-16
],
[
-4.65992312978438e-16,
7.610232,
4.65992312978438e-16
],
[
0,
0,
7.610232
]
] | [
68,
68,
68,
68,
49,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.392289 | 0 | 0 | 127 | 127 | [
"Cu",
"Er",
"In"
] |
mp-1078566 | mp-1078566 | Ce2Mn2Se2O3 | # generated using pymatgen
data_Ce2Mn2Se2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90095385
_cell_length_b 9.90095385
_cell_length_c 9.90095385
_cell_angle_alpha 155.79627990
_cell_angle_beta 155.79627990
_cell_angle_gamma 34.49384829
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce2Mn2Se2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15147600
_cell_length_b 4.15147600
_cell_length_c 18.91153200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2056324506367333,
1.262394950753547,
5.622882312958765
],
[
2.666964749183176,
2.7925283791328317,
2.5373551135209302
],
[
2.029607693571889,
2.8433944244098565e-17,
-0.4351791058617038
],
[
3.9659062934818436,
2.0274616649431896,
-1.3055373176218559
... | [
[
4.059215387143778,
0,
-0.8703582117234077
],
[
-0.18661818732386948,
4.054923329886379,
-0.8703582117968964
],
[
0,
0,
9.90095385
]
] | [
58,
58,
25,
25,
34,
34,
8,
8,
8
] | [
1,
1,
1
] | -2.434177 | 0 | 0.042127 | 139 | 139 | [
"Ce",
"Mn",
"O",
"Se"
] |
mp-718 | mp-718 | SnPd3 | # generated using pymatgen
data_SnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04685600
_cell_length_b 4.04685600
_cell_length_c 4.04685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04685600
_cell_length_b 4.04685600
_cell_length_c 4.04685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
-1.2389923117525653e-16,
2.023428,
2.023428
],
[
2.023428,
2.023428,
2.4779846235051306e-16
],
[
2.023428,
0,
2.023428
]
] | [
[
4.046856,
0,
2.4779846235051306e-16
],
[
-2.4779846235051306e-16,
4.046856,
2.4779846235051306e-16
],
[
0,
0,
4.046856
]
] | [
50,
46,
46,
46
] | [
1,
1,
1
] | -0.516857 | 0 | 0 | 221 | 221 | [
"Sn",
"Pd"
] |
mp-1218388 | mp-1218388 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66008573
_cell_length_b 5.66045908
_cell_length_c 8.00663600
_cell_angle_alpha 89.99964576
_cell_angle_beta 90.00029353
_cell_angle_gamma 89.99994274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66027240
_cell_length_b 5.66027240
_cell_length_c 8.00663600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.830037204888446,
0.000011320918159777972,
2.003462007977572
],
[
2.8300541821408576,
5.660447758970827,
6.0031799916974995
],
[
5.660082898403099,
2.8302408608626526,
2.0032328153711068
],
[
0.000014148711935707197,
2.8302182190263334,
6.00340918427496... | [
[
5.660085729925724,
0,
-0.000028996986837226107
],
[
0.00000565710358012582,
5.6604590798889864,
0.000034996661907803804
],
[
0,
0,
8.006636
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739542 | 0 | 0.026777 | 123 | 123 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-547622 | mp-547622 | Pm2O3 | # generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82338565
_cell_length_b 3.82338565
_cell_length_c 6.04109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82338565
_cell_length_b 3.82338565
_cell_length_c 6.04109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1167590555930846e-15,
2.2074326668452753,
4.5253019848300005
],
[
1.911693000105073,
1.1037163334226374,
1.515788015170001
],
[
1.911693000105073,
1.1037163334226374,
5.165693771370001
],
[
0,
0,
3.020545
],
[
1.1167590555930846e-15,
2.2074... | [
[
3.8233860002101445,
0,
1.083077105245665e-15
],
[
-1.9116930001050714,
3.3111490002679123,
2.341148499089211e-16
],
[
0,
0,
6.04109
]
] | [
61,
61,
8,
8,
8
] | [
1,
1,
1
] | -3.801072 | 3.9592 | 0.035029 | 164 | 164 | [
"Pm",
"O"
] |
mp-1226191 | mp-1226191 | Cs2Ge(TeO4)3 | # generated using pymatgen
data_Cs2Ge(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13067677
_cell_length_b 7.13067677
_cell_length_c 7.13067709
_cell_angle_alpha 61.57816662
_cell_angle_beta 61.57816662
_cell_angle_gamma 61.57816490
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2Ge(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30009017
_cell_length_b 7.30009017
_cell_length_c 17.25528969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
5.203059015158904,
3.7241560184905174,
8.731994950661887
],
[
3.090439540961294,
2.2120216170372564,
5.186507089075501
],
[
0,
0,
0
],
[
1.0111508777882992,
2.9680888177638867,
8.827633327434347
],
[
0,
0,
3.565338545
],
[
3.13559... | [
[
6.271196800543599,
0,
3.3939124748686957
],
[
2.0223017555765983,
5.936177635527773,
3.393912474868695
],
[
0,
0,
7.13067709
]
] | [
55,
55,
32,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.729762 | 0.6737 | 0 | 166 | 166 | [
"Cs",
"Ge",
"O",
"Te"
] |
mp-1205432 | mp-1205432 | Tb2Co7 | # generated using pymatgen
data_Tb2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96444656
_cell_length_b 4.96444656
_cell_length_c 12.36065377
_cell_angle_alpha 78.41528772
_cell_angle_beta 78.41528772
_cell_angle_gamma 59.99999252
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96444628
_cell_length_b 4.96444628
_cell_length_c 36.07124399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.82008877604087,
4.047910590896216,
3.812022060630911
],
[
0.37270162755259956,
0.22120868436704083,
10.542517698521175
],
[
6.12562486257392,
3.635727124869549,
7.199751011551237
],
[
1.067165541019549,
0.6333921503937094,
7.154788747600848
],
[
... | [
[
4.8633151566253225,
0,
0.9969429945760431
],
[
2.3294752469681463,
4.269119275263257,
0.9969429945760431
],
[
0,
0,
12.36065377
]
] | [
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.140852 | 0 | 0.006579 | 166 | 166 | [
"Co",
"Tb"
] |
mp-1218057 | mp-1218057 | Ta5Ga2Sn | # generated using pymatgen
data_Ta5Ga2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17659400
_cell_length_b 7.88381625
_cell_length_c 7.81448666
_cell_angle_alpha 96.24271522
_cell_angle_beta 109.34270705
_cell_angle_gamma 70.83406641
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta5Ga2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17659400
_cell_length_b 14.74678547
_cell_length_c 14.89366003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0554022093324638,
2.1086059868257734,
1.9701941016774793
],
[
5.279094376314072,
5.264786746195552,
8.462875385215344
],
[
3.170074551819593,
6.355237797482076,
6.646961134296942
],
[
4.164422033826942,
1.0181549355392499,
3.7861083525958836
],
[
... | [
[
4.889664390867349,
0,
1.6995021581392125
],
[
2.444832194779187,
7.373392733021325,
0.8497510787536123
],
[
0,
0,
7.88381625
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
50,
50
] | [
1,
1,
1
] | -0.173136 | 0 | 0.012114 | 69 | 69 | [
"Ga",
"Sn",
"Ta"
] |
mp-1188274 | mp-1188274 | La5Pb3Se | # generated using pymatgen
data_La5Pb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76709441
_cell_length_b 9.76709441
_cell_length_c 7.20573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5Pb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76709441
_cell_length_b 9.76709441
_cell_length_c 7.20573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.801434,
2.104267726290941,
8.55219494008999
],
[
1.8014340000000015,
6.354283916127238,
3.6686479420431954
],
[
1.8014340000000024,
8.458551642418177,
-2.453747648360138
],
[
5.404302000000002,
6.354283916127237,
6.098447086796537
],
[
5.404302... | [
[
7.205736,
0,
4.4122407639504263e-16
],
[
3.238414605641937e-15,
8.458551642418177,
-4.883546793113478
],
[
0,
0,
9.767094410000002
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82,
34,
34
] | [
1,
1,
1
] | -1.00816 | 0 | 0 | 193 | 193 | [
"La",
"Pb",
"Se"
] |
mp-864753 | mp-864753 | LiYb2Ga | # generated using pymatgen
data_LiYb2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462090
_cell_length_b 5.24462090
_cell_length_c 5.24462090
_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_LiYb2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41701401
_cell_length_b 7.41701401
_cell_length_c 7.41701401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.541974932618806,
3.21166127483407,
7.866931349999999
],
[
1.5139916442062684,
1.0705537582780227,
2.622310449999999
],
[
3.0279832884125373,
2.1411075165560463,
5.244620899999998
]
] | [
[
4.541974932618807,
0,
2.6223104499999996
],
[
1.5139916442062682,
4.282215033112094,
2.6223104499999996
],
[
0,
0,
5.2446209
]
] | [
3,
70,
70,
31
] | [
1,
1,
1
] | -0.257086 | 0 | 0.005739 | 225 | 225 | [
"Ga",
"Li",
"Yb"
] |
mp-1103360 | mp-1103360 | Rb3NiO2 | # generated using pymatgen
data_Rb3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33747300
_cell_length_b 6.33747300
_cell_length_c 7.57056100
_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_Rb3NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33747300
_cell_length_b 6.33747300
_cell_length_c 7.57056100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9402915060331937e-16,
3.1687365,
1.8926402500000001
],
[
3.1687365,
0,
5.67792075
],
[
-1.9402915060331937e-16,
3.1687365,
5.67792075
],
[
3.1687365,
0,
1.8926402500000001
],
[
0,
0,
3.7852805
],
[
3.1687365,
3.1687365,
... | [
[
6.337473,
0,
3.8805830120663873e-16
],
[
-3.8805830120663873e-16,
6.337473,
3.8805830120663873e-16
],
[
0,
0,
7.570561
]
] | [
37,
37,
37,
37,
37,
37,
28,
28,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.067844 | 1.3146 | 0.02602 | 136 | 136 | [
"Ni",
"O",
"Rb"
] |
mp-1104429 | mp-1104429 | MgAlH5 | # generated using pymatgen
data_MgAlH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88532884
_cell_length_b 6.88532884
_cell_length_c 4.27319100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.78474442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAlH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50773800
_cell_length_b 13.01196799
_cell_length_c 4.27319100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0682977500000002,
1.366151113492831,
3.9435110412451153
],
[
3.20489325,
2.893234597296411,
1.4662381767556747
],
[
3.20489325,
3.872135140121416,
4.291917606201531
],
[
1.06829775,
0.3872505706678261,
1.1178316117992573
],
[
2.010096226827,
... | [
[
4.273191,
0,
2.6165748401476386e-16
],
[
6.849614635229198e-16,
4.259385710789242,
-1.4755796219992097
],
[
0,
0,
6.88532884
]
] | [
12,
12,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.194968 | 3.4207 | 0.011737 | 20 | 20 | [
"Al",
"H",
"Mg"
] |
mp-10838 | mp-10838 | NaYb(PS3)2 | # generated using pymatgen
data_NaYb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32236700
_cell_length_b 7.34485249
_cell_length_c 9.87572317
_cell_angle_alpha 87.28203634
_cell_angle_beta 75.24000696
_cell_angle_gamma 87.97242783
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaYb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32236700
_cell_length_b 7.34485249
_cell_length_c 9.87572317
_cell_angle_alpha 87.28203634
_cell_angle_beta 75.24000696
_cell_angle_gamma 87.97242783
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.775429892249593,
2.73212858743225,
4.362586155471653
],
[
3.48227975232754,
4.602326662771102,
7.726951062033081
],
[
6.753710668924255,
0.8581459331842926,
8.900569040514618
],
[
0.5039989756528773,
6.476309317019059,
3.188968176990114
],
[
5.... | [
[
7.080740009556969,
0,
1.8655238941777668
],
[
0.17696963502016383,
7.3344552502033515,
0.34829015332696545
],
[
0,
0,
9.87572317
]
] | [
11,
11,
70,
70,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.093659 | 1.7542 | 0 | 2 | 2 | [
"Na",
"P",
"S",
"Yb"
] |
mp-1226539 | mp-1226539 | CeSiAg | # generated using pymatgen
data_CeSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06683500
_cell_length_b 4.38411847
_cell_length_c 4.38398292
_cell_angle_alpha 120.00197230
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38395146
_cell_length_b 4.38395146
_cell_length_c 4.06683500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.066835,
3.796485393155701,
-2.1918582206403774
],
[
2.0334175,
1.2655217070077478,
2.1920802069830176
],
[
2.0334175,
2.531043414015495,
0.00021877007765829312
]
] | [
[
4.066835,
0,
2.4902182327052134e-16
],
[
-2.3247256616077987e-16,
3.7965651210232427,
-2.1919963190509475
],
[
0,
0,
4.38411847
]
] | [
58,
14,
47
] | [
1,
1,
1
] | -0.390577 | 0 | 0.032674 | 187 | 187 | [
"Ag",
"Ce",
"Si"
] |
mp-1206166 | mp-1206166 | ErCdAu | # generated using pymatgen
data_ErCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89538836
_cell_length_b 7.89538836
_cell_length_c 3.77304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000304
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89538836
_cell_length_b 7.89538836
_cell_length_c 3.77304800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.773048000000001,
2.757832416293457,
1.5922354830270404
],
[
2.6178246922288046e-15,
6.837606683047151,
0.763223869385924
],
[
3.773048000000002,
4.079774266753695,
5.539929733166645
],
[
1.886524000000002,
5.01202723713371,
2.893695629115812
],
[
... | [
[
3.773048,
0,
2.3103255781146616e-16
],
[
2.6178246922288046e-15,
6.837606683047151,
-3.9476938172101956
],
[
0,
0,
7.89538836
]
] | [
68,
68,
68,
48,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | -0.643372 | 0 | 0 | 189 | 189 | [
"Au",
"Cd",
"Er"
] |
mp-1223308 | mp-1223308 | La2NiSn4 | # generated using pymatgen
data_La2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20913526
_cell_length_b 9.20913526
_cell_length_c 4.52907900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.39214524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2NiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55051800
_cell_length_b 17.84728200
_cell_length_c 4.52907900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2645395000000006,
3.9264092505386197,
6.190371599328255
],
[
7.23969847441822e-17,
0.4501956661000929,
1.765682282659966
],
[
2.2645395000000006,
3.0206957164443438,
2.63813318226617
],
[
2.2645395000000006,
2.402239982343767,
0.21252935144638355
],
... | [
[
4.529079,
0,
2.773261050217748e-16
],
[
7.090930747339021e-16,
4.409446473976892,
-1.124275704626881
],
[
0,
0,
9.20913526
]
] | [
57,
57,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.663095 | 0 | 0.009478 | 38 | 38 | [
"La",
"Ni",
"Sn"
] |
mp-1216699 | mp-1216699 | Tl3In5Se8 | # generated using pymatgen
data_Tl3In5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25757800
_cell_length_b 8.25757800
_cell_length_c 6.96263600
_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_Tl3In5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25757800
_cell_length_b 8.25757800
_cell_length_c 6.96263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.481317999999999,
4.128789,
4.128789000000001
],
[
6.962636,
4.128789,
4.128789000000001
],
[
3.4813179999999995,
0,
2.1316924727570324e-16
],
[
3.4813179999999995,
4.128789,
4.659846589359434e-16
],
[
6.962636,
3.2433843992075854e-33,
4... | [
[
6.962636,
0,
4.263384945514065e-16
],
[
-5.056308233204802e-16,
8.257578,
5.056308233204802e-16
],
[
0,
0,
8.257578
]
] | [
81,
81,
81,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.733669 | 0.5379 | 0.020257 | 89 | 89 | [
"In",
"Se",
"Tl"
] |
mp-7896 | mp-7896 | Cs2O2 | # generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49975130
_cell_length_b 5.49975130
_cell_length_c 5.49975130
_cell_angle_alpha 132.90168758
_cell_angle_beta 106.53789612
_cell_angle_gamma 91.98329398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39469400
_cell_length_b 6.57835800
_cell_length_c 7.64205000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.307702854554028,
3.7079215983313443,
5.704576789504012
],
[
3.435666242726191,
1.2776934931963515,
3.1165128866318987
],
[
1.0551273500723692,
3.067903232186659,
3.078806580810046
],
[
0.6595482579503187,
1.9177118593410367,
3.9864459418438685
]
] | [
[
4.028693489257532,
0,
1.7558371534819959
],
[
1.7146756080226868,
4.985615091527696,
1.5655012233259358
],
[
0,
0,
5.499751299327978
]
] | [
55,
55,
8,
8
] | [
1,
1,
1
] | -1.23051 | 1.7111 | 0 | 71 | 71 | [
"Cs",
"O"
] |
mp-1070103 | mp-1070103 | Hf2Pt3 | # generated using pymatgen
data_Hf2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77899273
_cell_length_b 7.77899273
_cell_length_c 7.77899273
_cell_angle_alpha 154.11992897
_cell_angle_beta 154.11992897
_cell_angle_gamma 36.92531362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48391800
_cell_length_b 3.48391800
_cell_length_c 14.75722001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8596752837596946,
3.014848762732006,
4.66703531924219
],
[
0.3565146546755465,
0.37586007462052845,
1.5516416906691748
],
[
1.6080949692176205,
1.6953544186762672,
6.998834869955683
],
[
0.9820475167515088,
1.0353359899414094,
4.274118466733235
],
... | [
[
3.395443763774628,
0,
-0.7801578602504845
],
[
-0.17925382533938722,
3.3907088373525354,
-0.7801578598381479
],
[
0,
0,
7.77899273
]
] | [
72,
72,
78,
78,
78
] | [
1,
1,
1
] | -1.11602 | 0 | 0.008876 | 139 | 139 | [
"Hf",
"Pt"
] |
mp-2532 | mp-2532 | PrTe | # generated using pymatgen
data_PrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53653406
_cell_length_b 4.53653406
_cell_length_c 4.53653406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41562799
_cell_length_b 6.41562799
_cell_length_c 6.41562799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
2.6191691607289065,
1.852032274626088,
4.53653406
]
] | [
[
3.928753741093359,
0,
2.2682670299999996
],
[
1.3095845803644524,
3.704064549252176,
2.2682670299999996
],
[
0,
0,
4.53653406
]
] | [
59,
52
] | [
1,
1,
1
] | -1.648679 | 0 | 0 | 225 | 225 | [
"Pr",
"Te"
] |
mp-619064 | mp-619064 | PrMnGeO5 | # generated using pymatgen
data_PrMnGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72688100
_cell_length_b 5.79754182
_cell_length_c 7.04705895
_cell_angle_alpha 106.29111774
_cell_angle_beta 99.31602758
_cell_angle_gamma 107.21377249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrMnGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72688100
_cell_length_b 5.79754182
_cell_length_c 7.04705895
_cell_angle_alpha 106.29111774
_cell_angle_beta 99.31602758
_cell_angle_gamma 107.21377249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6013651519773187,
0.9777159600635723,
4.446841088086506
],
[
2.0445517692713953,
4.213126602683023,
0.04683677285543399
],
[
-1.0027146098827275,
2.595421281373298,
-0.813157163151472
],
[
-1.0027146098827275,
2.595421281373298,
2.710372311848528
],
... | [
[
5.651346141014169,
0,
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],
[
-2.005429219765455,
5.190842562746596,
-1.626314326302944
],
[
0,
0,
7.04705895
]
] | [
59,
59,
25,
25,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.676855 | 1.9293 | 0 | 2 | 2 | [
"Ge",
"Mn",
"O",
"Pr"
] |
mp-19774 | mp-19774 | Eu(CdSb)2 | # generated using pymatgen
data_Eu(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76798960
_cell_length_b 4.76798960
_cell_length_c 7.70033300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999441
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(CdSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76798960
_cell_length_b 4.76798960
_cell_length_c 7.70033300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.4518760267049392e-15,
2.7528000015227194,
4.8817339100120005
],
[
2.383995001430442,
1.3764000007613593,
2.818599089988002
],
[
1.4518760267049392e-15,
2.7528000015227194,
1.8770947747440005
],
[
2.383995001430442,
1.3764000007... | [
[
4.767990002860882,
0,
1.3506616412402515e-15
],
[
-2.38399500143044,
4.129200002284079,
2.9195516010039345e-16
],
[
0,
0,
7.700333
]
] | [
63,
48,
48,
51,
51
] | [
1,
1,
1
] | -0.568565 | 0 | 0 | 164 | 164 | [
"Eu",
"Cd",
"Sb"
] |
mp-1079595 | mp-1079595 | NdInNi2 | # generated using pymatgen
data_NdInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08093600
_cell_length_b 5.17495400
_cell_length_c 7.15386900
_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_NdInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08093600
_cell_length_b 5.17495400
_cell_length_c 7.15386900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0404679999999997,
3.8812154999999997,
5.17568114412
],
[
2.040468,
1.2937385,
1.9781878558800001
],
[
-2.376559069438047e-16,
3.8812154999999997,
2.4607878586200003
],
[
-7.921863564793489e-17,
1.2937385,
4.69308114138
],
[
0,
0,
0
],... | [
[
4.080936,
0,
2.498852604962602e-16
],
[
-3.1687454259173957e-16,
5.174954,
3.1687454259173957e-16
],
[
0,
0,
7.153869
]
] | [
60,
60,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.405695 | 0 | 0 | 51 | 51 | [
"In",
"Nd",
"Ni"
] |
mp-16733 | mp-16733 | Sc2GaC | # generated using pymatgen
data_Sc2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30887318
_cell_length_b 3.30887318
_cell_length_c 14.69670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30887318
_cell_length_b 3.30887318
_cell_length_c 14.69670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2245293652112588e-16,
1.9103786642015754,
6.1067009625600015
],
[
1.6544369978608962,
0.9551893321007876,
8.59000303744
],
[
1.6544369978608962,
0.9551893321007876,
13.45505296256
],
[
-1.2245293652112588e-16,
1.9103786642015754,
1.2416510374400025
... | [
[
3.3088739957217927,
0,
9.373277165088856e-16
],
[
-1.6544369978608966,
2.865567996302363,
2.0261004743357623e-16
],
[
0,
0,
14.696704
]
] | [
21,
21,
21,
21,
31,
31,
6,
6
] | [
1,
1,
1
] | -0.534864 | 0 | 0.055556 | 194 | 194 | [
"Sc",
"Ga",
"C"
] |
mp-1186177 | mp-1186177 | NaTbTl2 | # generated using pymatgen
data_NaTbTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38349242
_cell_length_b 5.38349242
_cell_length_c 5.38349242
_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_NaTbTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61340799
_cell_length_b 7.61340799
_cell_length_c 7.61340799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1081607978673094,
2.1978015771901647,
5.38349242
],
[
0,
0,
0
],
[
4.662241196800964,
3.2967023657852472,
8.075238629999998
],
[
1.554080398933656,
1.0989007885950808,
2.6917462099999985
]
] | [
[
4.662241196800965,
0,
2.6917462099999994
],
[
1.5540803989336538,
4.395603154380329,
2.69174621
],
[
0,
0,
5.383492419999999
]
] | [
11,
65,
81,
81
] | [
1,
1,
1
] | -0.239544 | 0 | 0 | 225 | 225 | [
"Na",
"Tb",
"Tl"
] |
mp-776172 | mp-776172 | AlCuO3 | # generated using pymatgen
data_AlCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78166700
_cell_length_b 4.70912300
_cell_length_c 6.23274940
_cell_angle_alpha 85.48211893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70912300
_cell_length_b 6.78166700
_cell_length_c 6.23274940
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.51788107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9001915612595606,
4.648300167478086,
5.440551660748
],
[
2.072498938300452,
4.671774328441811,
2.0497181607479993
],
[
2.145669061406223,
1.541608668838121,
4.7319488392519995
],
[
2.317976438447115,
1.5650828298018447,
1.3411153392520005
],
[
... | [
[
4.709123,
0,
2.8835062043705904e-16
],
[
-0.49095500029332534,
6.213382997279932,
3.8164583012987935e-16
],
[
0,
0,
6.781667
]
] | [
13,
13,
13,
13,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.055903 | 0.3899 | 0.073937 | 14 | 14 | [
"Al",
"Cu",
"O"
] |
mp-23265 | mp-23265 | GdCl3 | # generated using pymatgen
data_GdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56146407
_cell_length_b 7.56146407
_cell_length_c 4.07412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56146407
_cell_length_b 7.56146407
_cell_length_c 4.07412500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.055593750000002,
4.365613287688153,
4.952631059194316e-8
],
[
1.018531250000001,
2.182806643844077,
3.7807320597631557
],
[
3.0555937500000017,
3.956679742610473,
4.586440103133922
],
[
1.0185312500000019,
5.950313448665802,
-1.1333650975559275
],
... | [
[
4.074125,
0,
2.4946820702881054e-16
],
[
2.507107557729365e-15,
6.54841993153223,
-3.780731960710535
],
[
0,
0,
7.56146407
]
] | [
64,
64,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.700957 | 2.0064 | 0 | 176 | 176 | [
"Gd",
"Cl"
] |
mp-27251 | mp-27251 | Bi2TeO6 | # generated using pymatgen
data_Bi2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85045677
_cell_length_b 8.85045677
_cell_length_c 5.45762500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.10541731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45439400
_cell_length_b 16.83959400
_cell_length_c 5.45762500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6957759696822583,
0.0605359765,
5.235444825990066
],
[
0.8987166905476945,
2.7893484765,
2.774648144377505
],
[
3.493209350777648,
5.3970890234999995,
1.9342843447450757
],
[
4.2902686299122115,
2.6682765235000003,
4.395081026357638
],
[
2.5944... | [
[
5.188985320459906,
0,
-1.6807275992648578
],
[
8.776530375941452e-16,
5.457625,
3.341831493598287e-16
],
[
0,
0,
8.85045677
]
] | [
83,
83,
83,
83,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.616919 | 1.4188 | 0 | 64 | 64 | [
"Bi",
"O",
"Te"
] |
mp-1205484 | mp-1205484 | Pr2(CuSn2)3 | # generated using pymatgen
data_Pr2(CuSn2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.47917605
_cell_length_b 13.47917605
_cell_length_c 13.47917605
_cell_angle_alpha 160.84317215
_cell_angle_beta 160.84317215
_cell_angle_gamma 27.22112208
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Pr2(CuSn2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48579600
_cell_length_b 4.48579600
_cell_length_c 26.20129799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.282465367234781,
4.406201909352401,
11.898420780284116
],
[
2.9428380676108112,
3.0278677351673235,
3.959881038011509
],
[
2.586499939932109,
0.38570206087458647,
1.8482456664172
],
[
0.3118911574441434,
2.5964344638057053,
1.848245666316062
],
[
... | [
[
4.4232586052936815,
0,
-0.7464241752856402
],
[
-0.12595895968224882,
4.421464805862238,
-0.7464241754879162
],
[
0,
0,
13.47917605
]
] | [
59,
59,
29,
29,
29,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.377361 | 0 | 0.00522 | 107 | 107 | [
"Cu",
"Pr",
"Sn"
] |
mp-24074 | mp-24074 | Dy(HO)3 | # generated using pymatgen
data_Dy(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35839560
_cell_length_b 6.35839560
_cell_length_c 3.54362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35839560
_cell_length_b 6.35839560
_cell_length_c 3.54362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8859050000000007,
1.8355107829496016,
3.1791976660907495
],
[
2.6577150000000014,
3.671021565899203,
-2.6781850151079347e-7
],
[
0.8859050000000002,
1.5436296937557392,
0.003983422228264259
],
[
2.6577150000000005,
0.775264689394423,
5.023564838341549
... | [
[
3.54362,
0,
2.169841445197272e-16
],
[
2.1082137390431225e-15,
5.506532348848804,
-3.1791982017277522
],
[
0,
0,
6.3583956
]
] | [
66,
66,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.246505 | 3.7109 | 0.009428 | 176 | 176 | [
"Dy",
"H",
"O"
] |
mp-1224528 | mp-1224528 | In5CuTe8 | # generated using pymatgen
data_In5CuTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73241241
_cell_length_b 7.73241241
_cell_length_c 9.01705706
_cell_angle_alpha 89.95299567
_cell_angle_beta 89.95299567
_cell_angle_gamma 109.28922330
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_In5CuTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94866400
_cell_length_b 12.61278000
_cell_length_c 9.01705706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08123155
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.687227846723755,
3.579511639652295,
0.006343518264960057
],
[
7.629779234714816,
0.0728154770842052,
4.5148720482649605
],
[
2.5871586659637695,
3.6505098316012923,
4.5148720482649605
],
[
3.9189744971990734,
0.07585888231063735,
2.1957190360971484
]... | [
[
7.73240980795108,
0,
0.006343518264960056
],
[
-2.5543069642513703,
7.298333876336093,
0.006343518264960057
],
[
0,
0,
9.01705706
]
] | [
49,
49,
49,
49,
49,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.543765 | 0.1441 | 0 | 5 | 5 | [
"Cu",
"In",
"Te"
] |
mp-18963 | mp-18963 | Ba2Mn3(AsO)2 | # generated using pymatgen
data_Ba2Mn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35867581
_cell_length_b 4.35867572
_cell_length_c 10.59935601
_cell_angle_alpha 101.86523436
_cell_angle_beta 101.86523224
_cell_angle_gamma 90.00000057
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Mn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35867577
_cell_length_b 4.35867577
_cell_length_c 20.28273369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3945294920081115,
2.502667659543412,
0.7977598670630546
],
[
1.6827295430295244,
1.7587269216782213,
8.009217175906281
],
[
0,
0,
0
],
[
0.9251747116810971,
3.1960427398734854,
4.403488082257151
],
[
3.152084511645258,
1.0653475799578285,
... | [
[
4.265547942723224,
0,
-0.8961890316485668
],
[
-0.1882887193968689,
4.261390319831314,
-0.8961889961805001
],
[
0,
0,
10.599355966987398
]
] | [
56,
56,
25,
25,
25,
33,
33,
8,
8
] | [
1,
1,
1
] | -1.396441 | 0 | 0.049374 | 139 | 139 | [
"Ba",
"Mn",
"As",
"O"
] |
mp-1027379 | mp-1027379 | Te2Mo3WS6 | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27231842
_cell_length_b 3.27231842
_cell_length_c 39.05056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000845
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27231842
_cell_length_b 3.27231842
_cell_length_c 39.05056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.636159001026952,
0.9446370005474635,
26.11986521888
],
[
1.636159001026952,
0.9446370005474635,
29.98259041184
],
[
1.636159001026952,
0.9446370005474635,
35.42127905472
],
[
-6.392041711509276e-16,
1.8892740010949276,
28.05048585472
],
[
-6.39... | [
[
3.2723180020539036,
0,
9.269722463055056e-16
],
[
-1.6361590010269529,
2.833911001642391,
2.003717139421962e-16
],
[
0,
0,
39.05056
]
] | [
52,
52,
42,
42,
42,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.970178 | 0.3123 | 0.058271 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1084794 | mp-1084794 | NdCdGa | # generated using pymatgen
data_NdCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48829774
_cell_length_b 7.48829774
_cell_length_c 4.49209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48829774
_cell_length_b 7.48829774
_cell_length_c 4.49209800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2460490000000015,
3.7551393809874467,
5.3202669074852915
],
[
2.246049000000001,
2.7299168426004385,
1.5761180784614255
],
[
2.246049000000003,
6.485056223587885,
0.5919122356633183
],
[
4.492098000000001,
1.5992018946243252,
6.564998053038775
],
[... | [
[
4.492098,
0,
2.750616718578114e-16
],
[
2.4828483268409986e-15,
6.485056223587885,
-3.744149129194983
],
[
0,
0,
7.48829774
]
] | [
60,
60,
60,
48,
48,
48,
31,
31,
31
] | [
1,
1,
1
] | -0.520652 | 0 | 0 | 189 | 189 | [
"Cd",
"Ga",
"Nd"
] |
mp-862876 | mp-862876 | PmAg2Pb | # generated using pymatgen
data_PmAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13840214
_cell_length_b 5.13840214
_cell_length_c 5.13840214
_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_PmAg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26679800
_cell_length_b 7.26679800
_cell_length_c 7.26679800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.966657858733548,
2.097743889370855,
5.13840214
],
[
4.449986788100323,
3.1466158340562824,
7.707603209999999
],
[
1.4833289293667737,
1.0488719446854267,
2.569201069999999
],
[
0,
0,
0
]
] | [
[
4.449986788100323,
0,
2.56920107
],
[
1.4833289293667735,
4.19548777874171,
2.56920107
],
[
0,
0,
5.138402139999999
]
] | [
61,
47,
47,
82
] | [
1,
1,
1
] | -0.293918 | 0 | 0 | 225 | 225 | [
"Ag",
"Pb",
"Pm"
] |
mp-1101375 | mp-1101375 | ScTiO3 | # generated using pymatgen
data_ScTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64191791
_cell_length_b 5.64191791
_cell_length_c 5.64191763
_cell_angle_alpha 55.41961692
_cell_angle_beta 55.41961692
_cell_angle_gamma 55.41962213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24691171
_cell_length_b 5.24691171
_cell_length_c 14.27903658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.251844453975967,
1.5410861433062013,
6.9964868357569525
],
[
4.075178616460485,
2.7889143436334423,
3.5249909095645533
],
[
0.9565762909962168,
0.6546484436199177,
3.820665790589133
],
[
5.370446779440235,
3.675352043319725,
6.700811954732373
],
[
... | [
[
4.645164439607289,
0,
2.439780057660753
],
[
1.6818586308291639,
4.330000486939643,
2.439780057660753
],
[
0,
0,
5.64191763
]
] | [
21,
21,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.566884 | 0 | 0.069202 | 148 | 148 | [
"O",
"Sc",
"Ti"
] |
mp-15339 | mp-15339 | Sr3As4 | # generated using pymatgen
data_Sr3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74422802
_cell_length_b 9.52536711
_cell_length_c 8.09023140
_cell_angle_alpha 83.19678882
_cell_angle_beta 53.64475936
_cell_angle_gamma 43.15845183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04277600
_cell_length_b 15.00973799
_cell_length_c 18.06696799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.545169674429022,
0.041839644660530494,
7.195356240517019
],
[
3.496585701029023,
7.463029352744048,
4.350769103587323
],
[
2.5451696750860955,
3.710594854041758,
2.4326726857053353
],
[
6.361951395080023,
3.7942741433628187,
10.071818392414707
],
[... | [
[
5.730731389416143,
0,
1.9167314680313956
],
[
2.8653656960521916,
7.504868997404578,
0.95836573375535
],
[
0,
0,
9.525367109368828
]
] | [
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.958234 | 0.677 | 0 | 43 | 43 | [
"As",
"Sr"
] |
mp-24720 | mp-24720 | PuH2 | # generated using pymatgen
data_PuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78809123
_cell_length_b 3.78809123
_cell_length_c 3.78809123
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35716999
_cell_length_b 5.35716999
_cell_length_c 5.35716999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
3.2805832370330408,
2.319722653152978,
5.6821368450000005
],
[
1.0935277456776806,
0.7732408843843266,
1.8940456149999996
]
] | [
[
3.280583237033041,
0,
1.8940456149999996
],
[
1.0935277456776802,
3.0929635375373037,
1.8940456150000002
],
[
0,
0,
3.78809123
]
] | [
94,
1,
1
] | [
1,
1,
1
] | -0.48715 | 0 | 0 | 225 | 225 | [
"H",
"Pu"
] |
mp-753355 | mp-753355 | Ce5Y2O13 | # generated using pymatgen
data_Ce5Y2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.40921799
_cell_length_b 22.40921799
_cell_length_c 22.40921819
_cell_angle_alpha 9.80681800
_cell_angle_beta 9.80681800
_cell_angle_gamma 9.80681859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce5Y2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83090979
_cell_length_b 3.83090979
_cell_length_c 66.89940115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2673649722134974,
1.8956702016887574,
6.732897877948856
],
[
4.898891447145393,
2.8422544211123464,
10.124478030396222
],
[
0.8193013803078592,
0.4753448806791553,
12.859157352027685
],
[
2.4509135245579605,
1.42197880400026,
16.249738913211228
],
... | [
[
3.8168894517781964,
0,
0.3274518241441239
],
[
1.8943984286276454,
3.313593167651812,
0.3274518241441239
],
[
0,
0,
22.40921819
]
] | [
58,
58,
58,
58,
58,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.895632 | 1.2991 | 0.043445 | 160 | 160 | [
"Ce",
"O",
"Y"
] |
mp-680932 | mp-680932 | OsPbO3 | # generated using pymatgen
data_OsPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36728898
_cell_length_b 7.36728898
_cell_length_c 7.36728898
_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_OsPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41891999
_cell_length_b 10.41891999
_cell_length_c 10.41891999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.253506275800762,
5.26344548001695,
11.050933469999997
],
[
7.443635982651334,
5.263445480016951,
9.209111224999997
],
[
6.380259413701144,
2.2557623485786933,
11.050933469999997
],
[
7.443635982651335,
5.263445480016951,
12.892755714999996
],
[
... | [
[
6.380259413701145,
0,
3.683644489999999
],
[
2.1267531379003803,
6.015366262876514,
3.6836444899999985
],
[
0,
0,
7.367288979999998
]
] | [
76,
76,
76,
76,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.400551 | 0 | 0 | 227 | 227 | [
"Os",
"Pb",
"O"
] |
mp-754198 | mp-754198 | Ba(LaI4)2 | # generated using pymatgen
data_Ba(LaI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86451801
_cell_length_b 8.86451801
_cell_length_c 6.38226290
_cell_angle_alpha 82.12341678
_cell_angle_beta 82.12341678
_cell_angle_gamma 110.99572224
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(LaI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.04238200
_cell_length_b 14.61058801
_cell_length_c 6.38226290
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.00064637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.025994919586714,
5.523734913712276,
0.22285757317407578
],
[
2.6302908095127697,
2.5828695764119494,
4.59089569884945
],
[
1.5408028001174883,
5.48361532809065,
5.813523569196363
],
[
1.1020738628487632,
7.618732818699569,
... | [
[
6.322049785856736,
0,
-0.8746234789126127
],
[
-1.6657640567572518,
8.106604490124225,
-3.1761412590638627
],
[
0,
0,
8.864518010000001
]
] | [
56,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.812847 | 2.1809 | 0.07806 | 12 | 12 | [
"Ba",
"I",
"La"
] |
mp-1084778 | mp-1084778 | CsZn4As3 | # generated using pymatgen
data_CsZn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26001800
_cell_length_b 4.26001800
_cell_length_c 10.68799300
_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_CsZn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26001800
_cell_length_b 4.26001800
_cell_length_c 10.68799300
_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,
5.3439965
],
[
2.130009,
0,
9.065534286614001
],
[
-1.3042543520025273e-16,
2.130009,
9.065534286614001
],
[
2.130009,
0,
1.6224587133860002
],
[
-1.3042543520025273e-16,
2.130009,
1.6224587133860002
],
[
2.130009,
2.130... | [
[
4.260018,
0,
2.6085087040050545e-16
],
[
-2.6085087040050545e-16,
4.260018,
2.6085087040050545e-16
],
[
0,
0,
10.687993
]
] | [
55,
30,
30,
30,
30,
33,
33,
33
] | [
1,
1,
1
] | -0.305391 | 0.6175 | 0 | 123 | 123 | [
"As",
"Cs",
"Zn"
] |
mp-19743 | mp-19743 | LaFeGe3 | # generated using pymatgen
data_LaFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88346706
_cell_length_b 5.88346706
_cell_length_c 5.88346706
_cell_angle_alpha 136.44418318
_cell_angle_beta 136.44418318
_cell_angle_gamma 63.29436357
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36564800
_cell_length_b 4.36564800
_cell_length_c 10.01713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9273231426857698,
2.263989324534893,
-1.0594219608272906
],
[
0.7873140010875948,
0.9248425726031876,
1.9706286736971435
],
[
0.7727775501071666,
3.288884103270236,
1.9342442735324668
],
[
0.011566623539280733,
0.013587089592746644,
0.02895099029469817... | [
[
4.054067103963924,
0,
-1.619698239223635
],
[
-0.6471087713333694,
4.002088245286198,
-1.6196982387445016
],
[
0,
0,
5.88346706
]
] | [
57,
26,
32,
32,
32
] | [
1,
1,
1
] | -0.530342 | 0 | 0 | 107 | 107 | [
"Fe",
"Ge",
"La"
] |
mp-1095583 | mp-1095583 | DyGaPt | # generated using pymatgen
data_DyGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45458600
_cell_length_b 6.87967800
_cell_length_c 7.69253200
_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_DyGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45458600
_cell_length_b 6.87967800
_cell_length_c 7.69253200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1136464999999995,
6.77410934109,
2.3275217147080003
],
[
1.1136464999999998,
3.3342703410900003,
1.5187442852920001
],
[
3.3409395,
0.10556865891,
5.3650102852920005
],
[
3.3409395,
3.5454076589100003,
6.173787714708
],
[
1.1136464999999998,
... | [
[
4.454586,
0,
2.727647243213306e-16
],
[
-4.212587820932232e-16,
6.879678,
4.212587820932232e-16
],
[
0,
0,
7.692532
]
] | [
66,
66,
66,
66,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.100971 | 0 | 0 | 62 | 62 | [
"Dy",
"Ga",
"Pt"
] |
mp-1186367 | mp-1186367 | Pa | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305008
_cell_length_b 3.17305008
_cell_length_c 5.66729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
... | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305008
_cell_length_b 3.17305008
_cell_length_c 5.66729500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
... | [
[
1.5865249999528699,
0.9159806666271555,
4.25047125
],
[
-7.835602537145007e-16,
1.8319613332543112,
1.4168237500000005
]
] | [
[
3.1730499999057393,
0,
8.988519099323943e-16
],
[
-1.5865249999528703,
2.7479419998814665,
1.9429328120031268e-16
],
[
0,
0,
5.667295
]
] | [
91,
91
] | [
1,
1,
1
] | 0.028192 | 0 | 0.028192 | 194 | 194 | [
"Pa"
] |
mp-753669 | mp-753669 | Hf(MnSn)6 | # generated using pymatgen
data_Hf(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39867861
_cell_length_b 5.39867861
_cell_length_c 8.97344200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000748
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39867861
_cell_length_b 5.39867861
_cell_length_c 8.97344200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
4.049008499718389,
2.337696499663936,
6.757629966940002
],
[
4.049008499718389,
2.337696499663936,
2.2158120330600015
],
[
-1.0325807986641666e-15,
4.675392999327871,
6.757629966940001
],
[
-1.0325807986641666e-15,
4.675392999327... | [
[
5.398677999624519,
0,
1.5293210101374549e-15
],
[
-2.699338999812261,
4.675392999327872,
3.3057372396808906e-16
],
[
0,
0,
8.973442
]
] | [
72,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.071561 | 0 | 0 | 191 | 191 | [
"Hf",
"Mn",
"Sn"
] |
mp-1077109 | mp-1077109 | SmSiPt | # generated using pymatgen
data_SmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81872192
_cell_length_b 7.81872192
_cell_length_c 7.81872192
_cell_angle_alpha 148.99667750
_cell_angle_beta 148.99667750
_cell_angle_gamma 44.41619672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17936200
_cell_length_b 4.17936200
_cell_length_c 14.47741401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9516838209110965,
1.01318034833922,
2.8235078670402856
],
[
0.00863951874964801,
0.009331776325440098,
0.031149591008096632
],
[
1.081227917836492,
3.342875975720208,
3.8983430010976403
],
[
2.1655117316915704,
2.339027403706428,
-0.011017958691303719
... | [
[
4.027328116016527,
0,
-1.1170026837567566
],
[
-0.3098071394037866,
4.015394288055119,
-1.117002684600977
],
[
0,
0,
7.81872192
]
] | [
62,
62,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.121843 | 0 | 0 | 109 | 109 | [
"Pt",
"Si",
"Sm"
] |
mp-20996 | mp-20996 | DyIn5Rh | # generated using pymatgen
data_DyIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65925100
_cell_length_b 4.65925100
_cell_length_c 7.56417000
_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_DyIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65925100
_cell_length_b 4.65925100
_cell_length_c 7.56417000
_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
],
[
2.3296255,
2.3296255,
2.8529684117870526e-16
],
[
2.3296255,
0,
5.285312504099999
],
[
-1.4264842058935263e-16,
2.3296255,
2.2788574959
],
[
2.3296255,
0,
2.2788574959
],
[
-1.4264842058935263e-16,
2.3296255,
... | [
[
4.659251,
0,
2.8529684117870526e-16
],
[
-2.8529684117870526e-16,
4.659251,
2.8529684117870526e-16
],
[
0,
0,
7.56417
]
] | [
66,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.402654 | 0 | 0 | 123 | 123 | [
"Dy",
"In",
"Rh"
] |
mp-12640 | mp-12640 | Ba2DyNbO6 | # generated using pymatgen
data_Ba2DyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05272091
_cell_length_b 6.05272091
_cell_length_c 6.05272091
_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_Ba2DyNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55984000
_cell_length_b 8.55984000
_cell_length_c 8.55984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.241810070077266,
3.7065194462435658,
9.079081364999999
],
[
1.7472700233590883,
1.2355064820811874,
3.026360454999999
],
[
3.494540046718177,
2.4710129641623766,
6.052720909999998
],
[
0,
0,
0
],
[
5.333632604344834,
3.771447782889895,
... | [
[
5.241810070077265,
0,
3.026360454999999
],
[
1.7472700233590897,
4.942025928324754,
3.026360454999999
],
[
0,
0,
6.05272091
]
] | [
56,
56,
66,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.459744 | 2.8597 | 0 | 225 | 225 | [
"Ba",
"Dy",
"Nb",
"O"
] |
mp-756168 | mp-756168 | Li2Nb4O11 | # generated using pymatgen
data_Li2Nb4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20559805
_cell_length_b 8.20559805
_cell_length_c 9.93105310
_cell_angle_alpha 54.35223211
_cell_angle_beta 54.35223211
_cell_angle_gamma 26.72401828
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2Nb4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.96693400
_cell_length_b 3.79267400
_cell_length_c 9.93105310
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.79948725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.9304078886737828,
3.6404550982076844,
8.260746313968829
],
[
1.1671636556976641,
4.0938723080735135,
3.372439298680892
],
[
3.3545741324071683,
1.2218690436443054,
2.3287290838131978
],
[
2.5438587459330964,
6.462541013556756,
5.8379194932996885
],
... | [
[
3.6953398812905944,
0,
0.8537208160362975
],
[
1.4022316630808527,
7.7343274062811975,
2.354944860005196
],
[
0,
0,
8.42451993660823
]
] | [
3,
3,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.890844 | 2.5366 | 0.065937 | 12 | 12 | [
"Li",
"Nb",
"O"
] |
mp-1078237 | mp-1078237 | NaNiF3 | # generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32235211
_cell_length_b 5.32235211
_cell_length_c 7.44256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.65169369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05426800
_cell_length_b 10.19711601
_cell_length_c 7.44256300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4475606430154308e-16,
2.606892707708458,
5.58192225
],
[
1.5271340011337267,
2.4916652968064215,
1.8606407500000008
],
[
0,
0,
3.7212815
],
[
0,
0,
0
],
[
1.5271340011337269,
4.325300500434143,
5.581922250000001
],
[
-2.0997902... | [
[
3.0542680022674538,
0,
8.652037085343923e-16
],
[
-1.527134001133727,
5.098558004514879,
3.2590007377233306e-16
],
[
0,
0,
7.442563
]
] | [
11,
11,
28,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.586054 | 5.3201 | 0.012497 | 63 | 63 | [
"F",
"Na",
"Ni"
] |
mp-2128 | mp-2128 | Sn4Pd | # generated using pymatgen
data_Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68663363
_cell_length_b 6.68663363
_cell_length_c 6.52988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.23283861
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56164800
_cell_length_b 11.65285599
_cell_length_c 6.52988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.382015785764001,
4.557802075639823,
-0.8727245718952771
],
[
2.1478682142360013,
2.6079844059444146,
0.22520517273329163
],
[
2.1478682142360017,
3.1095368012849924,
3.2419291694474297
],
[
4.382015785764,
1.1597191315895843,
4.339858914075998
],
[... | [
[
6.529884,
0,
3.9984007697017576e-16
],
[
2.1889922729449535e-15,
5.7175212072294075,
-3.2194992878192785
],
[
0,
0,
6.68663363
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
46,
46
] | [
1,
1,
1
] | -0.236844 | 0 | 0 | 68 | 68 | [
"Sn",
"Pd"
] |
mp-1220318 | mp-1220318 | NbH | # generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01697150
_cell_length_b 3.01697150
_cell_length_c 3.01697150
_cell_angle_alpha 64.36819919
_cell_angle_beta 64.36819919
_cell_angle_gamma 97.74864802
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbH... | # generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21392800
_cell_length_b 3.21392800
_cell_length_c 3.96860200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbH... | [
[
0,
0,
0
],
[
1.8987192763249816,
1.2488121129327714,
-2.520521569238099e-10
]
] | [
[
2.7200790809494997,
0,
-1.3051003134759083
],
[
-1.6427196092490362,
2.497624225865543,
-0.4067708735522876
],
[
0,
0,
3.0169715
]
] | [
41,
1
] | [
1,
1,
1
] | -0.201245 | 0 | 0.053911 | 139 | 139 | [
"H",
"Nb"
] |
mp-642817 | mp-642817 | KHO | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97908700
_cell_length_b 5.99113800
_cell_length_c 8.04629470
_cell_angle_alpha 66.62581110
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99113800
_cell_length_b 3.97908700
_cell_length_c 8.04629470
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.37418890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | [
[
2.9997938984299997,
4.084510186823457,
1.9055484132112435
],
[
2.9688366015700005,
1.2833241610868604,
6.916301214894237
],
[
0.9792931015699999,
1.5178618646497348,
3.869941678211316
],
[
1.0102503984299998,
4.31904789038633,
-1.1408111234716785
],
... | [
[
3.979087,
0,
2.436488079039422e-16
],
[
-3.430463500234618e-16,
5.602372051473193,
-2.1230077559717144
],
[
0,
0,
7.898497847394274
]
] | [
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.551604 | 3.6423 | 0.002201 | 14 | 14 | [
"H",
"K",
"O"
] |
mp-29751 | mp-29751 | CsMgI3 | # generated using pymatgen
data_CsMgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37728644
_cell_length_b 8.37728644
_cell_length_c 7.12069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsMgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37728644
_cell_length_b 8.37728644
_cell_length_c 7.12069000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7801725000000017,
4.836628411607565,
2.937645177205416e-7
],
[
5.340517500000001,
2.4183142058037834,
4.188643366882258
],
[
0,
0,
0
],
[
3.560345,
0,
2.1800825540551416e-16
],
[
5.3405175000000025,
6.081078392028956,
2.155451038501928
... | [
[
7.12069,
0,
4.360165108110283e-16
],
[
2.7776046217532236e-15,
7.254942617411347,
-4.188642779353223
],
[
0,
0,
8.37728644
]
] | [
55,
55,
12,
12,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.497126 | 3.1807 | 0 | 194 | 194 | [
"Cs",
"Mg",
"I"
] |
mp-1188357 | mp-1188357 | La5PPb3 | # generated using pymatgen
data_La5PPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66084595
_cell_length_b 9.66084595
_cell_length_c 7.32127100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5PPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66084595
_cell_length_b 9.66084595
_cell_length_c 7.32127100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.490953250000001,
1.9759085566366001,
-1.1407913448850775
],
[
5.490953250000003,
6.390629486775716,
3.689631603917439
],
[
5.490953250000004,
8.366538043412316,
-2.5488403583284374
],
[
1.8303177500000034,
6.390629486775716,
5.97121427023704
],
[
... | [
[
7.321271,
0,
4.482985547920171e-16
],
[
3.2031865671389913e-15,
8.366538043412316,
-4.830423024648037
],
[
0,
0,
9.660845949999999
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
15,
15,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.862708 | 0 | 0 | 193 | 193 | [
"La",
"P",
"Pb"
] |
mp-1106347 | mp-1106347 | Th(BRh)4 | # generated using pymatgen
data_Th(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39230400
_cell_length_b 5.39230400
_cell_length_c 7.62243600
_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_Th(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39230400
_cell_length_b 5.39230400
_cell_length_c 7.62243600
_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
],
[
2.696152,
2.696152,
3.8112180000000007
],
[
4.496507498000001,
2.696152,
1.1593039136760006
],
[
0.8957965019999999,
2.696152,
1.1593039136760004
],
[
-1.1023997989765195e-16,
1.800355498,
4.970521913676
],
[
-2.19943... | [
[
5.392304,
0,
3.301833916814735e-16
],
[
-3.301833916814735e-16,
5.392304,
3.301833916814735e-16
],
[
0,
0,
7.622436
]
] | [
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.584869 | 0 | 0.025339 | 137 | 137 | [
"B",
"Rh",
"Th"
] |
mp-1212509 | mp-1212509 | Ho12Ni6Pb | # generated using pymatgen
data_Ho12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38710443
_cell_length_b 8.38710443
_cell_length_c 8.38710443
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68459400
_cell_length_b 9.68459400
_cell_length_c 9.68459400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1582306935978255,
1.2863499224179924,
0.6577474816217767
],
[
0.7954882518175794,
5.561692168371031,
2.137953994425127
],
[
-2.280841153825969,
5.561685320328942,
-0.037339388564827866
],
[
6.234560099241373,
1.2863567704600822,
2.8330408646117307
],... | [
[
7.907437890830814,
0,
-2.795701477906194
],
[
-3.953718945415408,
6.848042090789022,
-2.7957014760469034
],
[
0,
0,
8.38710443
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
82
] | [
1,
1,
1
] | -0.386684 | 0 | 0 | 204 | 204 | [
"Ho",
"Ni",
"Pb"
] |
mp-1007758 | mp-1007758 | HfCd | # generated using pymatgen
data_HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08787000
_cell_length_b 3.08787000
_cell_length_c 9.16896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08787000
_cell_length_b 3.08787000
_cell_length_c 9.16896100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
-9.453875279207844e-17,
1.543935,
8.096540983517999
],
[
1.543935,
0,
1.072420016482
],
[
-9.453875279207844e-17,
1.543935,
3.4450445475689997
],
[
1.543935,
0,
5.723916452431
]
] | [
[
3.08787,
0,
1.8907750558415689e-16
],
[
-1.8907750558415689e-16,
3.08787,
1.8907750558415689e-16
],
[
0,
0,
9.168961
]
] | [
72,
72,
48,
48
] | [
1,
1,
1
] | -0.069366 | 0 | 0 | 129 | 129 | [
"Cd",
"Hf"
] |
mp-770690 | mp-770690 | Mn3TeO6 | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42591029
_cell_length_b 5.42813659
_cell_length_c 10.02080963
_cell_angle_alpha 74.32805352
_cell_angle_beta 74.32969488
_cell_angle_gamma 60.02355416
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42743305
_cell_length_b 5.42743305
_cell_length_c 14.28119147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4155871879834945,
1.4687315686056792,
1.4320098572625344
],
[
0.5384017105252054,
0.32649254072247036,
8.10972320508857
],
[
4.351755303975027,
2.6462010008219665,
4.566963124628762
],
[
1.36833805455263,
0.8321530076034838,
5.1620278193599125
],
[... | [
[
5.224239308366772,
0,
1.4655463568387572
],
[
2.4054941872557585,
4.639853066387232,
1.4662974040461896
],
[
0,
0,
10.02080963
]
] | [
25,
25,
25,
25,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.893359 | 0.5374 | 0.026894 | 146 | 146 | [
"Mn",
"Te",
"O"
] |
mp-1078866 | mp-1078866 | Y(BC)2 | # generated using pymatgen
data_Y(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35263100
_cell_length_b 5.35263100
_cell_length_c 3.58717600
_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_Y(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35263100
_cell_length_b 5.35263100
_cell_length_c 3.58717600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.638770605291724e-16,
2.6763155,
2.6763155
],
[
0,
0,
0
],
[
1.7935879999999997,
4.621226089636,
1.9449105896360004
],
[
1.7935879999999997,
0.7314049103639999,
3.407720410364
],
[
1.7935879999999997,
1.944910589636,
0.7314049103640001
... | [
[
3.587176,
0,
2.196511803189103e-16
],
[
-3.277541210583448e-16,
5.352631,
3.277541210583448e-16
],
[
0,
0,
5.352631
]
] | [
39,
39,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.438281 | 0 | 0 | 127 | 127 | [
"B",
"C",
"Y"
] |
mp-1225410 | mp-1225410 | ErUN2 | # generated using pymatgen
data_ErUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43792500
_cell_length_b 3.43792500
_cell_length_c 4.82752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43792500
_cell_length_b 3.43792500
_cell_length_c 4.82752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.7189625,
1.7189625,
2.413764
],
[
0,
0,
0
],
[
0,
0,
2.413764
],
[
1.7189625,
1.7189625,
2.105121923479332e-16
]
] | [
[
3.437925,
0,
2.105121923479332e-16
],
[
-2.105121923479332e-16,
3.437925,
2.105121923479332e-16
],
[
0,
0,
4.827528
]
] | [
68,
92,
7,
7
] | [
1,
1,
1
] | -1.702214 | 0 | 0.021292 | 123 | 123 | [
"Er",
"N",
"U"
] |
mp-763365 | mp-763365 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54381200
_cell_length_b 5.44152599
_cell_length_c 7.56431965
_cell_angle_alpha 86.30812494
_cell_angle_beta 88.76586289
_cell_angle_gamma 88.69518384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54381200
_cell_length_b 5.44152599
_cell_length_c 7.56431965
_cell_angle_alpha 86.30812494
_cell_angle_beta 88.76586289
_cell_angle_gamma 88.69518384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.230766934097065,
1.7451638388428108,
5.14604865583699
],
[
2.428382423860629,
3.683822167953862,
2.8665202191073997
],
[
2.271378982386831,
0,
0.04893251687134253
],
[
4.503784493686517,
0.8462486227954381,
2.655736784418995
],
[
0.058195696592... | [
[
4.542757964773662,
0,
0.09786503374268506
],
[
0.11639139318403227,
5.428986006796673,
0.3503841912017041
],
[
0,
0,
7.56431965
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.941779 | 0 | 0.0578 | 2 | 2 | [
"F",
"Mn",
"O"
] |
mp-14769 | mp-14769 | Ba2Zn3(AsO)2 | # generated using pymatgen
data_Ba2Zn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50510806
_cell_length_b 10.50510806
_cell_length_c 10.50510806
_cell_angle_alpha 156.80133951
_cell_angle_beta 156.80133951
_cell_angle_gamma 33.04010887
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Ba2Zn3(AsO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22445000
_cell_length_b 4.22445000
_cell_length_c 20.14291999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3347837420700515,
2.435312806104025,
0.869746480419371
],
[
1.629047391690744,
1.6991894809141597,
7.936571077671925
],
[
0,
0,
0
],
[
0.9037850547430014,
3.100876715263638,
4.40315877908801
],
[
3.0600460790177926,
1.033625571754546,
4... | [
[
4.138176591155189,
0,
-0.8493952510390792
],
[
-0.1743454573943943,
4.134502287018184,
-0.8493952508696269
],
[
0,
0,
10.50510806
]
] | [
56,
56,
30,
30,
30,
33,
33,
8,
8
] | [
1,
1,
1
] | -1.412324 | 0.1975 | 0.015428 | 139 | 139 | [
"As",
"Ba",
"O",
"Zn"
] |
mp-952 | mp-952 | MoPt2 | # generated using pymatgen
data_MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84790974
_cell_length_b 4.84790974
_cell_length_c 4.84790974
_cell_angle_alpha 146.85915319
_cell_angle_beta 131.23052165
_cell_angle_gamma 60.23661170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76518600
_cell_length_b 4.00303400
_cell_length_c 8.38679799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
0.7257854000473387,
1.2146789224563665,
2.439197061562209
],
[
1.4327997436847826,
2.397942489117686,
-0.03260080105598476
]
] | [
[
2.6503476073930954,
0,
-0.788613445422261
],
[
-0.49176246366097387,
3.612621411574053,
-1.6527000340715148
],
[
0,
0,
4.84790974
]
] | [
42,
78,
78
] | [
1,
1,
1
] | -0.356602 | 0 | 0 | 71 | 71 | [
"Mo",
"Pt"
] |
mp-1221955 | mp-1221955 | MgInGaO4 | # generated using pymatgen
data_MgInGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38574323
_cell_length_b 3.38574400
_cell_length_c 8.73528731
_cell_angle_alpha 78.82555361
_cell_angle_beta 101.17444776
_cell_angle_gamma 119.99998801
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MgInGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38574411
_cell_length_b 3.38574411
_cell_length_c 25.54128901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.860183554211374,
2.286667031218479,
6.664784130849397
],
[
4.909509678551831,
2.9082590927948853,
1.3528699058875677
],
[
1.0437955044092277,
0.6183178413771799,
3.451370429926196
],
[
4.304359021938964,
2.5497844151109215,
4.416272509274886
],
[
... | [
[
3.321556186108021,
0,
0.6561466939540505
],
[
1.5959690585926718,
2.913007294685222,
0.6561466944337507
],
[
0,
0,
8.735287468883255
]
] | [
12,
49,
31,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.402042 | 1.9697 | 0.01608 | 160 | 160 | [
"Ga",
"In",
"Mg",
"O"
] |
mp-1112622 | mp-1112622 | Cs2ScAgCl6 | # generated using pymatgen
data_Cs2ScAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49641658
_cell_length_b 7.49641658
_cell_length_c 7.49641658
_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_Cs2ScAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60153400
_cell_length_b 10.60153400
_cell_length_c 10.60153400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.164029065210287,
1.5301996266949798,
3.7482082900000013
],
[
6.492087195630861,
4.590598880084937,
11.24462487
],
[
0,
0,
0
],
[
4.328058130420573,
3.060399253389958,
7.496416580000001
],
[
3.189575423387833,
4.670456938202895,
5.524506... | [
[
6.492087195630861,
0,
3.748208290000001
],
[
2.1640290652102867,
6.120798506779916,
3.7482082900000004
],
[
0,
0,
7.49641658
]
] | [
55,
55,
21,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.15124 | 3.4125 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Sc"
] |
mp-11550 | mp-11550 | Sc2Pt | # generated using pymatgen
data_Sc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037400
_cell_length_b 6.62434800
_cell_length_c 8.25414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sc2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037400
_cell_length_b 6.62434800
_cell_length_c 8.25414000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.1300934999999996,
6.539278122984,
2.6919804571800006
],
[
3.3902805000000003,
0.085069877016,
5.56215954282
],
[
1.1300934999999999,
3.227104122984,
1.4350895428200001
],
[
3.3902805000000003,
3.3972438770160003,
6.81905045718
],
[
3.3902805,
... | [
[
4.520374,
0,
2.767930775024459e-16
],
[
-4.056243287319086e-16,
6.624348,
4.056243287319086e-16
],
[
0,
0,
8.25414
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.97666 | 0 | 0 | 62 | 62 | [
"Sc",
"Pt"
] |
mp-29788 | mp-29788 | KTb3F12 | # generated using pymatgen
data_KTb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89363739
_cell_length_b 6.89363739
_cell_length_c 6.89363739
_cell_angle_alpha 108.91370176
_cell_angle_beta 108.91370176
_cell_angle_gamma 110.59210653
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KTb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01476200
_cell_length_b 8.01476200
_cell_length_c 7.84959400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.058924757886319,
1.4019962380604618,
1.2122898646069618
],
[
1.5964142928553882,
2.8039924761209236,
4.659108559523249
],
[
-0.8660961721755418,
4.205988714181386,
1.2122898644395357
],
[
0.59992396660408,
3.8847969840266856,
... | [
[
6.521435222917249,
0,
-2.2345288303093263
],
[
-3.328606637206473,
5.607984952241847,
-2.2345288306441775
],
[
0,
0,
6.893637390000001
]
] | [
19,
65,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.724844 | 0 | 0.037331 | 87 | 87 | [
"F",
"K",
"Tb"
] |
mp-112 | mp-112 | Y | # generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65898751
_cell_length_b 3.65898751
_cell_length_c 5.66596500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_c... | # generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65898751
_cell_length_b 3.65898751
_cell_length_c 5.66596500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_c... | [
[
1.8294939975149485,
1.0562586652579613,
4.249473750000001
],
[
-8.755584403804122e-16,
2.112517330515923,
1.4164912500000004
]
] | [
[
3.6589879950298974,
0,
1.0365069405934438e-15
],
[
-1.8294939975149505,
3.168775995773884,
2.240483671120822e-16
],
[
0,
0,
5.665965
]
] | [
39,
39
] | [
1,
1,
1
] | 0.00355 | 0 | 0.00355 | 194 | 194 | [
"Y"
] |
mp-675120 | mp-675120 | Cu2SiTe3 | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31123328
_cell_length_b 7.31123328
_cell_length_c 7.30720859
_cell_angle_alpha 80.57337394
_cell_angle_beta 80.57337394
_cell_angle_gamma 120.13729202
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29605600
_cell_length_b 12.67217800
_cell_length_c 7.30720859
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.16260677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.27629263145075,
0.026898348835015507,
4.891874099989597
],
[
2.1373591174426614,
0.0064812803582445545,
4.924885927596102
],
[
2.098178717995339,
3.478059348965303,
7.240993782491314
],
[
6.371614379004147,
3.4576422804885314,
7.285422091584249
],
... | [
[
6.322936003764807,
0,
3.6404551108818652
],
[
2.078677856438334,
6.9023220002605745,
1.1968068982261006
],
[
0,
0,
7.31123328
]
] | [
29,
29,
29,
29,
14,
14,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.284557 | 0.1683 | 0 | 9 | 9 | [
"Cu",
"Si",
"Te"
] |
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