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-3201 | mp-3201 | Li2GaPd | # generated using pymatgen
data_Li2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31913691
_cell_length_b 4.31913691
_cell_length_c 4.31913691
_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_Li2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10818200
_cell_length_b 6.10818200
_cell_length_c 6.10818200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4936548576553488,
1.7632802597868702,
4.31913691
],
[
1.2468274288276737,
0.8816401298934344,
2.1595684549999996
],
[
3.740482286483023,
2.644920389680306,
6.478705365000001
],
[
0,
0,
0
]
] | [
[
3.7404822864830227,
0,
2.1595684550000005
],
[
1.2468274288276742,
3.5265605195737426,
2.159568455
],
[
0,
0,
4.31913691
]
] | [
3,
3,
31,
46
] | [
1,
1,
1
] | -0.551064 | 0 | 0 | 216 | 216 | [
"Li",
"Ga",
"Pd"
] |
mp-866189 | mp-866189 | CeCd2 | # generated using pymatgen
data_CeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16323640
_cell_length_b 5.16323640
_cell_length_c 3.30277300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000509
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16323640
_cell_length_b 5.16323640
_cell_length_c 3.30277300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6513865000000012,
2.980995772533739,
2.6482350036654673e-7
],
[
1.6513865000000008,
1.4904978862668694,
2.5816183324117508
]
] | [
[
3.302773,
0,
2.0223651913801506e-16
],
[
1.7119420659534346e-15,
4.471493658800608,
-2.581617802764749
],
[
0,
0,
5.1632364
]
] | [
58,
48,
48
] | [
1,
1,
1
] | -0.255282 | 0 | 0 | 191 | 191 | [
"Ce",
"Cd"
] |
mp-1284624 | mp-1284624 | Li2CoO3 | # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91130898
_cell_length_b 5.00120551
_cell_length_c 5.19529848
_cell_angle_alpha 78.80984571
_cell_angle_beta 77.09314324
_cell_angle_gamma 116.27442510
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91130898
_cell_length_b 5.00120551
_cell_length_c 5.19529848
_cell_angle_alpha 101.19015429
_cell_angle_beta 102.90685676
_cell_angle_gamma 116.27442510
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5739123694911754,
0.7038873784548181,
1.52178209985012
],
[
-0.06681606880801665,
2.8169142261967663,
4.182485880702188
],
[
-1.2784086522415365,
3.4787532530081937,
1.6583825743937863
],
[
1.1453295497199152,
2.1549357705665857,
1.5116045090218764
]... | [
[
4.787222156567434,
0,
-1.0970232088239926
],
[
-2.4936843135947693,
4.225115719794102,
-0.9705628530571894
],
[
0,
0,
5.19529848
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.710159 | 0.6693 | 0.071074 | 2 | 2 | [
"Co",
"Li",
"O"
] |
mp-1187616 | mp-1187616 | YbHoHg2 | # generated using pymatgen
data_YbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25312456
_cell_length_b 5.25312456
_cell_length_c 5.25312456
_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_YbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42904000
_cell_length_b 7.42904000
_cell_length_c 7.42904000
_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
],
[
3.0328928788026333,
2.144579121213733,
5.253124559999998
],
[
4.549339318203951,
3.216868681820599,
7.879686839999999
],
[
1.5164464394013175,
1.0722895606068674,
2.626562280000001
]
] | [
[
4.549339318203952,
0,
2.6265622799999995
],
[
1.516446439401316,
4.289158242427464,
2.62656228
],
[
0,
0,
5.253124559999999
]
] | [
70,
67,
80,
80
] | [
1,
1,
1
] | -0.566237 | 0 | 0 | 225 | 225 | [
"Hg",
"Ho",
"Yb"
] |
mp-570510 | mp-570510 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94412625
_cell_length_b 4.94412625
_cell_length_c 7.88984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
... | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94412625
_cell_length_b 4.94412625
_cell_length_c 7.88984600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe
... | [
[
2.4720630016947704,
1.4272463344025985,
5.917384500000002
],
[
1.7469840451839997e-17,
2.8544926688051975,
1.9724614999999999
]
] | [
[
4.944126003389541,
0,
1.4005569093538144e-15
],
[
-2.4720630016947718,
4.281739003207797,
3.027404193321453e-16
],
[
0,
0,
7.889846
]
] | [
54,
54
] | [
1,
1,
1
] | 0.000158 | 6.1938 | 0.000158 | 194 | 194 | [
"Xe"
] |
mp-38307 | mp-38307 | MgAl2O4 | # generated using pymatgen
data_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74062195
_cell_length_b 5.74062195
_cell_length_c 5.74062195
_cell_angle_alpha 120.35480776
_cell_angle_beta 119.49419866
_cell_angle_gamma 90.13242624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70980800
_cell_length_b 5.78445400
_cell_length_c 8.10907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.624222584301204,
4.709130063858445,
8.536202287825262
],
[
2.4768273245506736,
1.3093766247726537e-17,
4.29010083783843
],
[
4.926760125665623,
1.8149081448711724,
8.627119245799156
],
[
2.476827324550674,
1.4099702648439736e-16,
1.4197898627112064
]... | [
[
4.953654649101348,
0,
2.839579725422413
],
[
1.6705679351998564,
4.709130063858445,
2.826311587275625
],
[
0,
0,
5.7406219502544475
]
] | [
12,
12,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.327451 | 4.5378 | 0.046863 | 74 | 74 | [
"Al",
"Mg",
"O"
] |
mp-3448 | mp-3448 | KMgF3 | # generated using pymatgen
data_KMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05344600
_cell_length_b 4.05344600
_cell_length_c 4.05344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05344600
_cell_length_b 4.05344600
_cell_length_c 4.05344600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.026723,
2.026723,
2.0267230000000005
],
[
0,
0,
0
],
[
-1.2410099173541607e-16,
2.026723,
1.2410099173541607e-16
],
[
0,
0,
2.026723
],
[
2.026723,
0,
1.2410099173541607e-16
]
] | [
[
4.053446,
0,
2.4820198347083214e-16
],
[
-2.4820198347083214e-16,
4.053446,
2.4820198347083214e-16
],
[
0,
0,
4.053446
]
] | [
19,
12,
9,
9,
9
] | [
1,
1,
1
] | -3.547857 | 6.9537 | 0 | 221 | 221 | [
"K",
"Mg",
"F"
] |
mp-1216026 | mp-1216026 | YFe11Re | # generated using pymatgen
data_YFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68799400
_cell_length_b 6.45738170
_cell_length_c 6.45738170
_cell_angle_alpha 98.02756817
_cell_angle_beta 111.28423148
_cell_angle_gamma 68.71576852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YFe11Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68799400
_cell_length_b 8.47050201
_cell_length_c 8.54777400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.56089708460998,
5.985883717253439,
2.5306260059230525
],
[
3.8844570765243365,
4.64185899227505,
2.9435415718065796
],
[
2.6886322495360733,
1.3773090159879133,
6.013169925393422
],
[
4.877190135312899,
4.675702834814561,
6.852624256928637
],
[
... | [
[
4.368230894001519,
0,
1.7017187196263335
],
[
2.2039482014516922,
6.016683118135173,
0.7999468737109741
],
[
0,
0,
6.457382424745271
]
] | [
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
75
] | [
1,
1,
1
] | -0.016858 | 0 | 0.018144 | 44 | 44 | [
"Fe",
"Re",
"Y"
] |
mp-8830 | mp-8830 | NaRhO2 | # generated using pymatgen
data_NaRhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49118795
_cell_length_b 5.49118795
_cell_length_c 5.49118861
_cell_angle_alpha 33.56874806
_cell_angle_beta 33.56874806
_cell_angle_gamma 33.56874378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaRhO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17138829
_cell_length_b 3.17138829
_cell_length_c 15.53078281
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.208155309780258,
1.3522691848547024,
3.6613990165305395
],
[
3.3877386273330132,
2.074643269788975,
5.241764996106375
],
[
1.028571992227503,
0.6298950999204297,
2.0810330369547043
]
] | [
[
3.0362818189113465,
0,
0.9158047115305396
],
[
1.3800288006491694,
2.704538369709405,
0.9158047115305394
],
[
0,
0,
5.49118861
]
] | [
11,
45,
8,
8
] | [
1,
1,
1
] | -1.463963 | 1.3153 | 0 | 166 | 166 | [
"Na",
"Rh",
"O"
] |
mp-973666 | mp-973666 | KV5Se8 | # generated using pymatgen
data_KV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53641080
_cell_length_b 9.53641080
_cell_length_c 8.97674147
_cell_angle_alpha 76.07389359
_cell_angle_beta 76.07389359
_cell_angle_gamma 22.38312576
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.71012800
_cell_length_b 3.70184200
_cell_length_c 8.97674147
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.20167241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3882763238149862,
8.702395995491607,
-2.5196802879722697
],
[
-0.2137235468598369,
4.351197997745803,
-1.080217609898578
],
[
2.15427599356585,
4.260588650640745,
1.3518928007151876
],
[
2.2235533833356196,
7.386750364101193,
1.7020397896484682
],
... | [
[
3.63144683506932,
0,
-0.7184901363502268
],
[
-0.4274470937196738,
8.702395995491607,
-2.160435219797156
],
[
0,
0,
9.5364108
]
] | [
19,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.050342 | 0 | 0 | 12 | 12 | [
"K",
"Se",
"V"
] |
mp-850196 | mp-850196 | Li3V4O11F | # generated using pymatgen
data_Li3V4O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99065000
_cell_length_b 4.99140947
_cell_length_c 10.01822276
_cell_angle_alpha 90.50587362
_cell_angle_beta 97.97861366
_cell_angle_gamma 117.46732342
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3V4O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99065000
_cell_length_b 4.99140947
_cell_length_c 10.01822276
_cell_angle_alpha 90.50587362
_cell_angle_beta 97.97861366
_cell_angle_gamma 117.46732342
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.1096496965141054,
2.1730927819918864,
9.506979940855526
],
[
1.748431691822536,
3.962740660517191,
4.671262130312405
],
[
-1.476125033270143,
3.982852981248052,
9.642420426919433
],
[
2.487511649785904,
0.5084572986172611,
1.9673753445570328
],
[
... | [
[
4.9423402474517335,
0,
-0.6927194965631703
],
[
-2.330931520360056,
4.41350027010339,
-0.04406938160393131
],
[
0,
0,
10.01822276
]
] | [
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.378278 | 1.3756 | 0.075774 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-1105092 | mp-1105092 | Eu3P4 | # generated using pymatgen
data_Eu3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00363606
_cell_length_b 8.93105383
_cell_length_c 7.58090729
_cell_angle_alpha 83.14857552
_cell_angle_beta 53.69238573
_cell_angle_gamma 43.15903875
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68399000
_cell_length_b 14.05606200
_cell_length_c 16.93361000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.00247477318554,
3.514015499403315,
5.809010464910945
],
[
6.696738847200214,
7.028030998806628,
2.247848893549536
],
[
4.9615842854982635,
7.006468999702291,
7.609019792198356
],
[
0.4648467695526231,
0.021561999104338456,
3.1434873284328564
],
[
... | [
[
5.388528152052562,
0,
1.8087306887709562
],
[
2.694264072003068,
7.02803099880663,
0.9043653387363111
],
[
0,
0,
8.931053825844607
]
] | [
63,
63,
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.032847 | 0 | 0 | 43 | 43 | [
"Eu",
"P"
] |
mp-31150 | mp-31150 | Sr2Bi3 | # generated using pymatgen
data_Sr2Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69885400
_cell_length_b 6.89578000
_cell_length_c 15.72475800
_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_Sr2Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69885400
_cell_length_b 6.89578000
_cell_length_c 15.72475800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.304968083654,
0,
3.9311895000000003
],
[
3.7433129163460004,
3.44789,
3.9311895000000003
],
[
0.39388591634599995,
0,
11.7935685
],
[
2.955541083654,
3.44789,
11.7935685
],
[
5.0241405,
5.171835,
0.003066327810000624
],
[
5.0241... | [
[
6.698854,
0,
4.101865054527722e-16
],
[
-4.222447452312168e-16,
6.89578,
4.222447452312168e-16
],
[
0,
0,
15.724758
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.704527 | 0 | 0 | 52 | 52 | [
"Bi",
"Sr"
] |
mp-568559 | mp-568559 | YbAg2 | # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94179106
_cell_length_b 5.94179106
_cell_length_c 5.94179106
_cell_angle_alpha 133.35816275
_cell_angle_beta 105.46378442
_cell_angle_gamma 92.68322447
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70448200
_cell_length_b 7.19604999
_cell_length_c 8.20391599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.5246765329047336,
1.5851573255082283,
6.027235272601771
],
[
3.6739959982709522,
3.8246589825586903,
3.3612250576709
],
[
1.247119467289864,
1.57009639690657,
3.048919808839459
],
[
3.834597627283767,
0.6230972325468397,
2.988692643879927
],
[
... | [
[
4.32013478796298,
0,
1.862414095395768
],
[
1.878537743212706,
5.409816308066919,
1.5842551754671446
],
[
0,
0,
5.941791059409758
]
] | [
70,
70,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.360425 | 0 | 0 | 74 | 74 | [
"Ag",
"Yb"
] |
mp-31468 | mp-31468 | LiCaN | # generated using pymatgen
data_LiCaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67467400
_cell_length_b 5.55256300
_cell_length_c 8.50579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67467400
_cell_length_b 5.55256300
_cell_length_c 8.50579500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.9186684999999998,
3.1910246407220004,
0.4044590580450003
],
[
2.7560055,
2.361538359278,
8.101335941955002
],
[
2.7560055,
0.41474314072199997,
3.8484384419550004
],
[
0.9186684999999997,
5.137819859278,
4.657356558045001
],
[
0.918668499999999... | [
[
3.674674,
0,
2.2500888760050003e-16
],
[
-3.3999642525070123e-16,
5.552563,
3.3999642525070123e-16
],
[
0,
0,
8.505795
]
] | [
3,
3,
3,
3,
20,
20,
20,
20,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.768641 | 1.3816 | 0 | 62 | 62 | [
"Li",
"Ca",
"N"
] |
mp-9912 | mp-9912 | Li2CeP2 | # generated using pymatgen
data_Li2CeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15679606
_cell_length_b 4.15679606
_cell_length_c 6.63645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15679606
_cell_length_b 4.15679606
_cell_length_c 6.63645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.0186209100680094e-16,
2.3999273350898425,
4.129881086316001
],
[
2.078398001726522,
1.199963667544921,
2.506576913684001
],
[
0,
0,
0
],
[
-3.0186209100680094e-16,
2.3999273350898425,
1.5324510626120003
],
[
2.078398001726522,
1.1999636675... | [
[
4.156796003453044,
0,
1.1775244723575444e-15
],
[
-2.0783980017265224,
3.599891002634763,
2.5453034947936645e-16
],
[
0,
0,
6.636458
]
] | [
3,
3,
58,
15,
15
] | [
1,
1,
1
] | -1.000183 | 0.8349 | 0 | 164 | 164 | [
"Li",
"Ce",
"P"
] |
mp-862756 | mp-862756 | PrGa3 | # generated using pymatgen
data_PrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51700621
_cell_length_b 6.51700621
_cell_length_c 4.62285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51700621
_cell_length_b 6.51700621
_cell_length_c 4.62285100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1557127500000017,
3.762595207379701,
1.4250319631596056e-7
],
[
3.4671382500000005,
1.8812976036898506,
3.2585031762515975
],
[
3.4671382500000014,
4.840490313306612,
-1.8669689461920511
],
[
3.46713825,
1.6068049955258799,
6.085556234803747e-8
],
... | [
[
4.622851,
0,
2.83067984004257e-16
],
[
2.1608031356559715e-15,
5.643892811069551,
-3.2585028912452048
],
[
0,
0,
6.51700621
]
] | [
59,
59,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.574542 | 0 | 0 | 194 | 194 | [
"Pr",
"Ga"
] |
mp-556560 | mp-556560 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34122196
_cell_length_b 5.34122196
_cell_length_c 5.46799294
_cell_angle_alpha 61.32162454
_cell_angle_beta 61.32162454
_cell_angle_gamma 61.84911689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16387801
_cell_length_b 5.48980400
_cell_length_c 5.46799294
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.01544847
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.343000045694771,
3.6600941515804386e-17,
1.2816059427026945
],
[
0.7351283314551502,
2.224687742227584,
4.015602412702695
],
[
3.6387385762669933,
1.449014765896061,
6.664206590405389
],
[
2.5175181780328497,
3.0003607185591075,
3.93021012040539
],
... | [
[
4.686000091389542,
0,
2.563211885405389
],
[
1.4702566629103004,
4.449375484455168,
2.563211885405389
],
[
0,
0,
5.46799294
]
] | [
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766606 | 0.5114 | 0 | 15 | 15 | [
"F",
"Mn"
] |
mp-22017 | mp-22017 | LaIn2Ir | # generated using pymatgen
data_LaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64556258
_cell_length_b 5.64556258
_cell_length_c 8.19650400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.29442717
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaIn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47570600
_cell_length_b 10.36617399
_cell_length_c 8.19650400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4323382398908146e-16,
0.6922427329492906,
2.049126
],
[
2.2378529981750916,
4.490844262582911,
6.147378000000001
],
[
8.380508990558882e-16,
3.6550922169013256,
3.6747468348239996
],
[
2.2378529981750903,
1.527994778630875,
4.521757165176
],
[
... | [
[
4.4757059963501815,
0,
1.267864320837913e-15
],
[
-2.2378529981750894,
5.183086995532201,
3.4569100714915364e-16
],
[
0,
0,
8.196504
]
] | [
57,
57,
49,
49,
49,
49,
77,
77
] | [
1,
1,
1
] | -0.579163 | 0 | 0 | 63 | 63 | [
"In",
"Ir",
"La"
] |
mp-862615 | mp-862615 | Er2NiRu | # generated using pymatgen
data_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75571737
_cell_length_b 4.75571737
_cell_length_c 4.75571737
_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_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72560000
_cell_length_b 6.72560000
_cell_length_c 6.72560000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.372857351879641,
0.9707567431158982,
2.377858685000001
],
[
4.11857205563892,
2.9122702293476963,
7.133576055
],
[
0,
0,
0
],
[
2.74571470375928,
1.9415134862317969,
4.75571737
]
] | [
[
4.118572055638919,
0,
2.3778586850000005
],
[
1.3728573518796394,
3.8830269724635964,
2.377858685
],
[
0,
0,
4.755717369999999
]
] | [
68,
68,
28,
44
] | [
1,
1,
1
] | -0.450978 | 0 | 0 | 225 | 225 | [
"Er",
"Ni",
"Ru"
] |
mp-19319 | mp-19319 | ErMnO3 | # generated using pymatgen
data_ErMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29357900
_cell_length_b 5.84403200
_cell_length_c 7.45579300
_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_ErMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29357900
_cell_length_b 5.84403200
_cell_length_c 7.45579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10221371691099967,
5.355634557696001,
5.59184475
],
[
2.7490032169110004,
3.4104134423040002,
1.8639482500000004
],
[
2.544575783089,
2.433618557696,
5.59184475
],
[
5.1913652830890005,
0.488397442304,
1.8639482500000004
],
[
2.6467895,
0,
... | [
[
5.293579,
0,
3.2413822891918236e-16
],
[
-3.5784375414573526e-16,
5.844032,
3.5784375414573526e-16
],
[
0,
0,
7.455793
]
] | [
68,
68,
68,
68,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.04809 | 1.0454 | 0.034405 | 62 | 62 | [
"Er",
"Mn",
"O"
] |
mp-1386 | mp-1386 | HoPb3 | # generated using pymatgen
data_HoPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88926300
_cell_length_b 4.88926300
_cell_length_c 4.88926300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88926300
_cell_length_b 4.88926300
_cell_length_c 4.88926300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
-1.4969050707848963e-16,
2.4446315,
2.4446315
],
[
2.4446315,
2.4446315,
2.9938101415697927e-16
],
[
2.4446315,
0,
2.4446315
]
] | [
[
4.889263,
0,
2.9938101415697927e-16
],
[
-2.9938101415697927e-16,
4.889263,
2.9938101415697927e-16
],
[
0,
0,
4.889263
]
] | [
67,
82,
82,
82
] | [
1,
1,
1
] | -0.258611 | 0 | 0 | 221 | 221 | [
"Ho",
"Pb"
] |
mp-1103943 | mp-1103943 | ErGa3Ru | # generated using pymatgen
data_ErGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40508200
_cell_length_b 6.40508200
_cell_length_c 6.40508200
_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_ErGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40508200
_cell_length_b 6.40508200
_cell_length_c 6.40508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.202541,
3.202541,
3.9219815847881637e-16
],
[
3.202541,
0,
3.202541
],
[
-1.9609907923940819e-16,
3.202541,
3.202541
],
[
3.202541,
3.202541,
3.2025410000000005
],
[
1.354040739882,
1.354040739882,
5.051041260118001
],
[
1.35404... | [
[
6.405082,
0,
3.9219815847881637e-16
],
[
-3.9219815847881637e-16,
6.405082,
3.9219815847881637e-16
],
[
0,
0,
6.405082
]
] | [
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] | [
1,
1,
1
] | -0.58404 | 0 | 0 | 221 | 221 | [
"Er",
"Ga",
"Ru"
] |
mp-1225557 | mp-1225557 | La4GaSi3 | # generated using pymatgen
data_La4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05544700
_cell_length_b 4.53185300
_cell_length_c 11.41028700
_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_La4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05544700
_cell_length_b 4.53185300
_cell_length_c 11.41028700
_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,
4.1283559394700005
],
[
-1.3874798176640825e-16,
2.2659265,
9.771165041589
],
[
2.0277235,
2.2659265,
1.6375929799530005
],
[
2.0277235,
0,
7.295372378616001
],
[
0,
0,
0.7705138605360001
],
[
-1.3874798176640825e-16,
2.... | [
[
4.055447,
0,
2.483245093830868e-16
],
[
-2.774959635328165e-16,
4.531853,
2.774959635328165e-16
],
[
0,
0,
11.410287
]
] | [
57,
57,
57,
57,
31,
14,
14,
14
] | [
1,
1,
1
] | -0.680141 | 0 | 0.004276 | 25 | 25 | [
"Ga",
"La",
"Si"
] |
mp-557359 | mp-557359 | Cs2Al2Sb2O7 | # generated using pymatgen
data_Cs2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78785348
_cell_length_b 5.78785348
_cell_length_c 9.11824100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999409
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2Al2Sb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78785348
_cell_length_b 5.78785348
_cell_length_c 9.11824100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.893926998513368,
1.6708093326031324,
3.670420259176001
],
[
1.1180740038612605e-15,
3.3416186652062656,
5.4478207408240005
],
[
0,
0,
7.390507577078999
],
[
0,
0,
1.727733422921
],
[
2.893926998513368,
1.6708093326031324,
7.777503961601... | [
[
5.787853997026737,
0,
1.6395655977031156e-15
],
[
-2.8939269985133667,
5.0124279978093975,
3.5440381191079343e-16
],
[
0,
0,
9.118241
]
] | [
55,
55,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.515293 | 3.7604 | 0 | 164 | 164 | [
"Al",
"Cs",
"O",
"Sb"
] |
mp-1208532 | mp-1208532 | Tb2Al5Ge2 | # generated using pymatgen
data_Tb2Al5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25473987
_cell_length_b 8.25473987
_cell_length_c 8.03839800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.13529328
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2Al5Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76348000
_cell_length_b 15.47078600
_cell_length_c 8.03839800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.76601997065042,
3.3678636868560003,
4.538585522855898
],
[
0.6348507496935526,
4.670534313144,
1.7041162787280009
],
[
3.3352861098655393,
7.387062686856001,
0.6980972445199496
],
[
2.0655846104784334,
0.6513353131440001,
5.544604557063947
],
[
... | [
[
5.400870720343971,
0,
-2.0120380684161034
],
[
1.2926729890915375e-15,
8.038398,
4.922099190486244e-16
],
[
0,
0,
8.25473987
]
] | [
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.372899 | 0 | 0.06732 | 64 | 64 | [
"Al",
"Ge",
"Tb"
] |
mp-1183148 | mp-1183148 | AlGaCo2 | # generated using pymatgen
data_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05791611
_cell_length_b 4.05791611
_cell_length_c 4.05791611
_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_AlGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73876000
_cell_length_b 5.73876000
_cell_length_c 5.73876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3428389584574183,
1.6566373147532683,
4.05791611
],
[
0,
0,
0
],
[
1.1714194792287096,
0.8283186573766355,
2.0289580550000004
],
[
3.5142584376861277,
2.484955972129903,
6.086874165
]
] | [
[
3.514258437686128,
0,
2.0289580550000004
],
[
1.1714194792287085,
3.3132746295065374,
2.028958055000001
],
[
0,
0,
4.057916109999999
]
] | [
13,
31,
27,
27
] | [
1,
1,
1
] | -0.445679 | 0 | 0.00275 | 225 | 225 | [
"Al",
"Co",
"Ga"
] |
mp-1272384 | mp-1272384 | Co2PO5 | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38046622
_cell_length_b 5.37981775
_cell_length_c 7.22921208
_cell_angle_alpha 110.23563235
_cell_angle_beta 113.70498007
_cell_angle_gamma 89.80610218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59578443
_cell_length_b 7.62153334
_cell_length_c 7.06653976
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.78823931
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.363101373852037,
2.4936591739337857,
2.591369935182376
],
[
-1.1301668443357646e-18,
7.761609077805657e-18,
3.5332698782245795
],
[
0,
0,
0
],
[
1.792292253321874,
4.987318347867571,
-2.8286769604232203
],
[
1.4591178475239457,
3.084272374... | [
[
5.036990002051896,
0,
-1.8897541486776253
],
[
-0.726202747704074,
4.987318347867571,
-1.8837998860844076
],
[
0,
0,
7.066539756449159
]
] | [
27,
27,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.950771 | 0.9742 | 0.00861 | 15 | 15 | [
"Co",
"O",
"P"
] |
mp-1206031 | mp-1206031 | Dy2CoGe6 | # generated using pymatgen
data_Dy2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06575300
_cell_length_b 4.00299400
_cell_length_c 10.88791024
_cell_angle_alpha 100.59278441
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00299400
_cell_length_b 21.40472800
_cell_length_c 4.06575300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0606899038953577,
2.0328765,
5.4781596575135625
],
[
0.4464397992635748,
2.0328765,
2.3872047325673402
],
[
2.1829434577388027,
4.065753,
0.7846916537850425
],
[
1.9678370682963466,
2.0328765,
-0.3655317592416636
],
[
1.5065552901607264,
2.... | [
[
3.934777007434998,
0,
-0.7358606293292803
],
[
-2.4895556987868746e-16,
4.065753,
2.4895556987868746e-16
],
[
0,
0,
10.88791024
]
] | [
66,
66,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.474887 | 0 | 0.028592 | 38 | 38 | [
"Co",
"Dy",
"Ge"
] |
mp-1225642 | mp-1225642 | Eu2Al6Si3Au2 | # generated using pymatgen
data_Eu2Al6Si3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56086181
_cell_length_b 13.56086181
_cell_length_c 13.56086181
_cell_angle_alpha 161.29687231
_cell_angle_beta 161.29687231
_cell_angle_gamma 26.57038573
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Eu2Al6Si3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40706000
_cell_length_b 4.40706000
_cell_length_c 26.39589999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.6423343918877124,
0.6599970391846134,
3.9004882620574968
],
[
3.6018099757032034,
3.7008510671265413,
8.310639560345182
],
[
0.16872394010915273,
2.407394753683167,
1.0245531813520445
],
[
2.40193356217396,
0.23394963281071113,
1.0245531810794408
],
... | [
[
4.348489641717161,
0,
-0.7161114873581433
],
[
-0.11792960241245329,
4.346890241744912,
-0.7161114868129358
],
[
0,
0,
13.56086181
]
] | [
63,
63,
13,
13,
13,
13,
13,
13,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.447176 | 0 | 0 | 107 | 107 | [
"Al",
"Au",
"Eu",
"Si"
] |
mp-18794 | mp-18794 | Sm2TiMnO6 | # generated using pymatgen
data_Sm2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78272000
_cell_length_b 5.46903800
_cell_length_c 9.58039464
_cell_angle_alpha 55.48547261
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46903800
_cell_length_b 5.78272000
_cell_length_c 9.58039464
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.51452739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.3699389645964635,
5.40803444032,
5.931926215495342
],
[
2.833509320394564,
2.5166744403200005,
5.951581433932247
],
[
0.09902655873088764,
0.3746855596800001,
1.9904122174563843
],
[
2.635456202932787,
3.26604555968,
1.9707569990194798
],
[
2.7... | [
[
5.468965523327352,
0,
0.028155818240436385
],
[
-3.540894769182691e-16,
5.78272,
3.540894769182691e-16
],
[
0,
0,
7.89418261471129
]
] | [
62,
62,
62,
62,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.436049 | 1.6987 | 0.018381 | 14 | 14 | [
"Mn",
"O",
"Sm",
"Ti"
] |
mp-1225771 | mp-1225771 | Cu3PdAu4 | # generated using pymatgen
data_Cu3PdAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90296100
_cell_length_b 2.90296100
_cell_length_c 14.68051600
_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_Cu3PdAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90296100
_cell_length_b 2.90296100
_cell_length_c 14.68051600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4514805,
1.4514805,
3.7234045925640005
],
[
1.4514805,
1.4514805,
7.340258
],
[
1.4514805,
1.4514805,
10.957111407436
],
[
1.4514805,
1.4514805,
1.7775509483497999e-16
],
[
0,
0,
12.702008178164
],
[
0,
0,
1.978507821836... | [
[
2.902961,
0,
1.7775509483497999e-16
],
[
-1.7775509483497999e-16,
2.902961,
1.7775509483497999e-16
],
[
0,
0,
14.680516
]
] | [
29,
29,
29,
46,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.068091 | 0 | 0.004505 | 123 | 123 | [
"Au",
"Cu",
"Pd"
] |
mp-1226800 | mp-1226800 | CeCuNi | # generated using pymatgen
data_CeCuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12877400
_cell_length_b 5.04453420
_cell_length_c 5.91483311
_cell_angle_alpha 91.29528855
_cell_angle_beta 110.42730243
_cell_angle_gamma 65.84337348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20557040
_cell_length_b 4.12877400
_cell_length_c 6.68840531
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86538227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3291350127863684,
3.136770316985177,
2.8909316757298513
],
[
2.2486980240557655,
1.4202898182187318,
5.791907272792825
],
[
1.0658652585868504,
1.0757350584560996,
3.0529826381992087
],
[
4.511967778255284,
3.4813250767478094,
5.629856310323468
],
... | [
[
3.869139278055606,
0,
1.441019080402249
],
[
1.7086937587865267,
4.557060135203909,
1.3269867587089668
],
[
0,
0,
5.91483310941146
]
] | [
58,
58,
29,
29,
28,
28
] | [
1,
1,
1
] | -0.253518 | 0 | 0.02262 | 12 | 12 | [
"Ce",
"Cu",
"Ni"
] |
mp-15788 | mp-15788 | LiYS2 | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58499774
_cell_length_b 6.58499774
_cell_length_c 6.58499749
_cell_angle_alpha 34.59085480
_cell_angle_beta 34.59085480
_cell_angle_gamma 34.59085274
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91542208
_cell_length_b 3.91542208
_cell_length_c 18.55446460
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.713173732630976,
1.6678054762175185,
4.456548341481467
],
[
0,
0,
0
],
[
1.355029504592958,
0.8329454177654104,
2.233275689111243
],
[
4.071317960668995,
2.5026655346696267,
6.679820993851688
]
] | [
[
3.738384567104093,
0,
1.1640495964814652
],
[
1.6879628981578596,
3.335610952435037,
1.1640495964814652
],
[
0,
0,
6.58499749
]
] | [
3,
39,
16,
16
] | [
1,
1,
1
] | -2.10091 | 2.0688 | 0 | 166 | 166 | [
"Li",
"Y",
"S"
] |
mp-8872 | mp-8872 | RbNa2BO3 | # generated using pymatgen
data_RbNa2BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63031900
_cell_length_b 5.74036600
_cell_length_c 6.19913600
_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_RbNa2BO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63031900
_cell_length_b 5.74036600
_cell_length_c 6.19913600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0317203748770005,
2.870183,
3.0995680000000005
],
[
0.598598625123,
0,
3.6653594511544416e-17
],
[
2.054283820659,
2.870183,
4.767135584000001
],
[
2.054283820659,
2.870183,
1.4320004160000004
],
[
3.576035179341,
0,
4.531568416
],
... | [
[
5.630319,
0,
3.4475760707642636e-16
],
[
-3.5149604239171475e-16,
5.740366,
3.5149604239171475e-16
],
[
0,
0,
6.199136
]
] | [
37,
37,
11,
11,
11,
11,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.251398 | 2.9519 | 0 | 59 | 59 | [
"B",
"Na",
"O",
"Rb"
] |
mp-7331 | mp-7331 | Cs2MgFe(CN)6 | # generated using pymatgen
data_Cs2MgFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40688131
_cell_length_b 7.40688131
_cell_length_c 7.40688131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2MgFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47491200
_cell_length_b 10.47491200
_cell_length_c 10.47491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
6.414547377276161,
4.535769948714358,
11.110321965
],
[
2.1381824590920537,
1.5119233162381194,
3.7034406550000005
],
[
4.2763649181841075,
3.0238466324762387,
7.406881310000001
],
[
0,
0,
0
],
[
5.645930652341424,
1.0869881966694979,
5.0... | [
[
6.414547377276163,
0,
3.7034406549999996
],
[
2.138182459092053,
6.0476932649524775,
3.703440655000001
],
[
0,
0,
7.40688131
]
] | [
55,
55,
12,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.462786 | 4.2139 | 0 | 225 | 225 | [
"C",
"Cs",
"Fe",
"Mg",
"N"
] |
mp-1285546 | mp-1285546 | Sr2MnMoO6 | # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62601657
_cell_length_b 5.62465778
_cell_length_c 8.26534191
_cell_angle_alpha 89.94821250
_cell_angle_beta 90.04487675
_cell_angle_gamma 89.89672844
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62533717
_cell_length_b 5.62533717
_cell_length_c 8.26534191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.626823095177902,
2.8117257458765357,
6.163418543949037
],
[
2.821064470367284,
5.625128041451175,
2.10382984967199
],
[
2.8136014291787976,
0.001395249413188495,
6.162238480469732
],
[
0.007162860156767495,
2.8151519833468246,
2.102789404238025
],
... | [
[
5.62465548241966,
0,
0.005083915911350856
],
[
0.010144475566246872,
5.6260056983401165,
-0.004406560403550901
],
[
0,
0,
8.26534191
]
] | [
38,
38,
38,
38,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.624558 | 0 | 0.024839 | 83 | 83 | [
"Mn",
"Mo",
"O",
"Sr"
] |
mp-1178026 | mp-1178026 | Li2Co3TeO8 | # generated using pymatgen
data_Li2Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97413600
_cell_length_b 6.02594005
_cell_length_c 6.03372097
_cell_angle_alpha 91.70161400
_cell_angle_beta 118.60278938
_cell_angle_gamma 119.02207413
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97413600
_cell_length_b 6.02594005
_cell_length_c 6.03372097
_cell_angle_alpha 91.70161400
_cell_angle_beta 118.60278938
_cell_angle_gamma 119.02207413
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.622525235003007,
0,
1.5868476779257334
],
[
0.9088205601660739,
2.476529845358292,
1.4973793369319777
],
[
-1.713704674836933,
2.476529845358292,
-0.08946834099375574
],
[
2.622525235003007,
0,
-1.4300128070742666
],
[
0.9088205601660739,
2... | [
[
5.245050470006014,
0,
-2.860025614148533
],
[
-3.427409349673866,
4.953059690716584,
-0.17893668198751148
],
[
0,
0,
6.03372097
]
] | [
3,
3,
27,
27,
27,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.564881 | 0.0283 | 0.060583 | 2 | 2 | [
"Co",
"Li",
"O",
"Te"
] |
mp-1986 | mp-1986 | ZnO | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27422401
_cell_length_b 3.27422401
_cell_length_c 3.27422401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO... | # generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63045200
_cell_length_b 4.63045200
_cell_length_c 4.63045200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO... | [
[
0,
0,
0
],
[
0.9451870567803179,
0.6683481773391167,
1.6371120050000003
]
] | [
[
2.8355611703409545,
0,
1.6371120050000008
],
[
0.9451870567803181,
2.673392709356469,
1.6371120050000005
],
[
0,
0,
3.27422401
]
] | [
30,
8
] | [
1,
1,
1
] | -1.783775 | 0.6311 | 0.007121 | 216 | 216 | [
"Zn",
"O"
] |
mp-409 | mp-409 | NaS | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68499037
_cell_length_b 7.68499037
_cell_length_c 5.39098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68499037
_cell_length_b 7.68499037
_cell_length_c 5.39098200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
1.7569718990102851e-15,
4.589108978252681,
2.649523647809521
],
[
7.910924388453694e-16,
2.0662876940593815,
-1.1929716789720324
],
[
8.988658153835769e-32,
1.9254858243641954e-16,
2.3859435901931607
],
[
2.6954910000000005,
2.3692280397896823,
1.3678746... | [
[
5.390982,
0,
3.3010244252804986e-16
],
[
2.5480643378556546e-15,
6.6553966723120634,
-3.8424948109693515
],
[
0,
0,
7.68499037
]
] | [
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.076172 | 1.204 | 0.00221 | 189 | 189 | [
"Na",
"S"
] |
mp-1218439 | mp-1218439 | Sr4TlCu2BiO10 | # generated using pymatgen
data_Sr4TlCu2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86869807
_cell_length_b 9.86869807
_cell_length_c 9.86869807
_cell_angle_alpha 148.91466421
_cell_angle_beta 148.91466421
_cell_angle_gamma 44.53693123
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr4TlCu2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28875200
_cell_length_b 5.28875200
_cell_length_c 18.26535001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.4578756286166654,
4.328366289375835,
5.241768370014268
],
[
4.20262384653024,
1.7883257217788955,
5.241768369744996
],
[
0.4985768264851776,
3.291755413414983,
1.7926249579491813
],
[
3.2433250443987522,
0.7517148458180443,
1.7926249576799087
],
[
... | [
[
5.0953485544212835,
0,
-1.4171523714221843
],
[
-0.394147881405866,
5.080081135193879,
-1.4171523708836393
],
[
0,
0,
9.86869807
]
] | [
38,
38,
38,
38,
81,
29,
29,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.058492 | 0 | 0.033501 | 139 | 139 | [
"Bi",
"Cu",
"O",
"Sr",
"Tl"
] |
mp-2288 | mp-2288 | PuSe | # generated using pymatgen
data_PuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15996435
_cell_length_b 4.15996435
_cell_length_c 4.15996435
_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_PuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88307800
_cell_length_b 5.88307800
_cell_length_c 5.88307800
_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
],
[
2.401756537291747,
1.6982983342781146,
4.159964350000001
]
] | [
[
3.60263480593762,
0,
2.0799821750000005
],
[
1.200878268645872,
3.396596668556229,
2.079982175000001
],
[
0,
0,
4.159964349999999
]
] | [
94,
34
] | [
1,
1,
1
] | -1.796451 | 0 | 0 | 225 | 225 | [
"Pu",
"Se"
] |
mp-1187701 | mp-1187701 | Y2AgHg | # generated using pymatgen
data_Y2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21743830
_cell_length_b 5.21743830
_cell_length_c 5.21743830
_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_Y2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37857200
_cell_length_b 7.37857200
_cell_length_c 7.37857200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.506144703492632,
1.0650051332878427,
2.60871915
],
[
4.518434110477895,
3.195015399863527,
7.82615745
],
[
3.0122894069852637,
2.1300102665756846,
5.2174382999999995
],
[
0,
0,
0
]
] | [
[
4.518434110477896,
0,
2.6087191499999998
],
[
1.5061447034926312,
4.260020533151369,
2.6087191499999998
],
[
0,
0,
5.2174383
]
] | [
39,
39,
47,
80
] | [
1,
1,
1
] | -0.426696 | 0 | 0 | 225 | 225 | [
"Ag",
"Hg",
"Y"
] |
mp-1099096 | mp-1099096 | CeMg14Cd | # generated using pymatgen
data_CeMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47592739
_cell_length_b 6.47592739
_cell_length_c 10.30142900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.22409289
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45398000
_cell_length_b 11.22927800
_cell_length_c 10.30142900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-5.9610640319053e-16,
1.8784673116368067,
5.1507145
],
[
-9.549878709549676e-16,
1.8713816372189471,
10.301429
],
[
3.226990000213749,
1.8702250215849703,
10.301429000000002
],
[
1.5807475055847036,
4.696757816187006,
5.150714500000002
],
[
1.612... | [
[
6.453980000427498,
0,
1.8282637368532054e-15
],
[
-3.2269900002137506,
5.614638999888832,
3.9653618748370867e-16
],
[
0,
0,
10.301429
]
] | [
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | [
1,
1,
1
] | 0.022818 | 0 | 0.074852 | 38 | 38 | [
"Cd",
"Ce",
"Mg"
] |
mp-29842 | mp-29842 | CsReF8 | # generated using pymatgen
data_CsReF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01049100
_cell_length_b 8.01049100
_cell_length_c 5.31948700
_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_CsReF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01049100
_cell_length_b 8.01049100
_cell_length_c 5.31948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6597435,
0,
1.628623181913989e-16
],
[
2.6597434999999994,
4.0052455,
4.0052455
],
[
0.5718874083959996,
8.010491,
4.005245500000001
],
[
4.747599591604,
4.0052455,
5.359571862432729e-16
],
[
0.45635347024299966,
5.631367162509,
3.72765... | [
[
5.319487,
0,
3.257246363827978e-16
],
[
-4.90501108137434e-16,
8.010491,
4.90501108137434e-16
],
[
0,
0,
8.010491
]
] | [
55,
55,
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.596169 | 1.7183 | 0 | 129 | 129 | [
"Cs",
"F",
"Re"
] |
mp-759883 | mp-759883 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20520814
_cell_length_b 7.20520814
_cell_length_c 7.20520863
_cell_angle_alpha 32.24177371
_cell_angle_beta 32.24177371
_cell_angle_gamma 32.24176933
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00126633
_cell_length_b 4.00126633
_cell_length_c 20.47449244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.265301778739801,
2.599822577126744,
6.85833556543913
],
[
1.340033990286505,
0.8167887766884839,
2.568896437974888
],
[
0.7178024825742019,
0.4375210001355168,
4.721722072533548
],
[
4.887533286452105,
2.979090353679712,
4.705509930880466
],
[
... | [
[
3.8439287138396065,
0,
1.1110116867070083
],
[
1.7614070551867003,
3.4166113538152283,
1.1110116867070083
],
[
0,
0,
7.20520863
]
] | [
83,
83,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.206564 | 3.0267 | 0.009391 | 166 | 166 | [
"Bi",
"F",
"O"
] |
mp-1106120 | mp-1106120 | Sr5Tl3 | # generated using pymatgen
data_Sr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99173500
_cell_length_b 10.14726610
_cell_length_c 8.99173500
_cell_angle_alpha 116.29941251
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.29941251
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99173500
_cell_length_b 8.99173500
_cell_length_c 15.81661799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.046048004810017,
3.9084284225934125,
-3.9838960795895995
],
[
0,
0,
0
],
[
6.254162260845999,
6.379493208493871,
-4.180380471998605
],
[
1.6126344215284674,
3.7145078379780165,
-0.19648439240900523
],
[
5.956338022032671,
2.4710647859004577... | [
[
8.061009262943172,
0,
-3.9838960795895995
],
[
-1.9689132533231368,
7.816856845186825,
-3.9838960795895995
],
[
0,
0,
10.1472661
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.321476 | 0 | 0.001376 | 140 | 140 | [
"Sr",
"Tl"
] |
mp-10749 | mp-10749 | SrCuSb | # generated using pymatgen
data_SrCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54122456
_cell_length_b 4.54122456
_cell_length_c 8.87888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54122456
_cell_length_b 4.54122456
_cell_length_c 8.87888900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.4394445
],
[
2.270611997887189,
1.310938665375901,
2.2197222500000007
],
[
-9.382516981658206e-16,
2.621877330751803,
6.65916675
],
[
2.270611997887189,
1.310938665375901,
6.659166750000001
],
[
-9.38251698165... | [
[
4.541223995774378,
0,
1.2864240595496061e-15
],
[
-2.27061199788719,
3.932815996127703,
2.7806980608066734e-16
],
[
0,
0,
8.878889
]
] | [
38,
38,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.766315 | 0 | 0 | 194 | 194 | [
"Sr",
"Cu",
"Sb"
] |
mp-1186605 | mp-1186605 | PmLu3 | # generated using pymatgen
data_PmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14616351
_cell_length_b 7.14616351
_cell_length_c 5.61392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999548
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14616351
_cell_length_b 7.14616351
_cell_length_c 5.61392400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.210443000000001,
2.0629198070445933,
3.5730815922585677
],
[
1.4034810000000015,
4.125839614089187,
-3.254828669656661e-7
],
[
1.4034810000000004,
1.0171597434198636,
1.761772194531747
],
[
1.4034810000000022,
4.154439934294052,
3.573081427260886
],
... | [
[
5.613924,
0,
3.4375370286282527e-16
],
[
2.3694090604942053e-15,
6.188759421133779,
-3.5730822432242997
],
[
0,
0,
7.14616351
]
] | [
61,
61,
71,
71,
71,
71,
71,
71
] | [
1,
1,
1
] | 0.006741 | 0 | 0.006741 | 194 | 194 | [
"Lu",
"Pm"
] |
mp-1208303 | mp-1208303 | TbCdPd | # generated using pymatgen
data_TbCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66560777
_cell_length_b 7.66560777
_cell_length_c 3.92217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66560777
_cell_length_b 7.66560777
_cell_length_c 3.92217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9221760000000008,
2.7007131681661187,
1.5592573508332326
],
[
2.5416379029545405e-15,
6.63861119605062,
0.7142887693610959
],
[
3.922176000000001,
3.9378980278845033,
-2.273546576704876
],
[
1.9610880000000017,
4.928943100286921,
2.8457263998086293
]... | [
[
3.922176,
0,
2.4016401420462844e-16
],
[
2.5416379029545405e-15,
6.638611196050621,
-3.8328041132552744
],
[
0,
0,
7.66560777
]
] | [
65,
65,
65,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.686148 | 0 | 0 | 189 | 189 | [
"Cd",
"Pd",
"Tb"
] |
mp-1518433 | mp-1518433 | Sr2HfVO6 | # generated using pymatgen
data_Sr2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68340221
_cell_length_b 5.68340221
_cell_length_c 5.68340221
_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_Sr2HfVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03754449
_cell_length_b 8.03754449
_cell_length_c 8.03754449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.921970693784621,
3.4803588543765613,
8.525103314999999
],
[
1.6406568979282063,
1.1601196181255191,
2.841701104999999
],
[
0,
0,
0
],
[
3.2813137958564136,
2.3202392362510404,
5.683402209999999
],
[
2.4839322961557686,
3.44790696751309,
... | [
[
4.921970693784622,
0,
2.841701105
],
[
1.6406568979282061,
4.640478472502083,
2.8417011050000003
],
[
0,
0,
5.68340221
]
] | [
38,
38,
72,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.307711 | 0 | 0.058043 | 225 | 225 | [
"Hf",
"O",
"Sr",
"V"
] |
mp-20437 | mp-20437 | Sr2SmCu3(PbO4)2 | # generated using pymatgen
data_Sr2SmCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85388900
_cell_length_b 3.85388900
_cell_length_c 16.08424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2SmCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85388900
_cell_length_b 3.85388900
_cell_length_c 16.08424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
12.504328669896
],
[
0,
0,
3.5799193301039995
],
[
0,
0,
0
],
[
0,
0,
8.042124
],
[
1.9269444999999998,
1.9269445,
14.362380998856
],
[
1.9269444999999998,
1.9269445,
1.721867001144
],
[
1.9269444999999998,
... | [
[
3.853889,
0,
2.359826414059597e-16
],
[
-2.359826414059597e-16,
3.853889,
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],
[
0,
0,
16.084248
]
] | [
38,
38,
62,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.050561 | 0 | 0.020515 | 123 | 123 | [
"Cu",
"O",
"Pb",
"Sm",
"Sr"
] |
mp-14651 | mp-14651 | Zr2AgPdF11 | # generated using pymatgen
data_Zr2AgPdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95741988
_cell_length_b 5.95741988
_cell_length_c 7.96529442
_cell_angle_alpha 69.55585056
_cell_angle_beta 69.55585056
_cell_angle_gamma 73.16524049
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr2AgPdF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56759599
_cell_length_b 7.10102200
_cell_length_c 7.96529442
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.78449445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2744539506099004,
2.6990057827794907,
3.9395673694950255
],
[
3.3733466320779653,
2.7805191963693083,
8.187511106837306
],
[
0,
0,
0
],
[
0,
0,
3.98264721
],
[
2.151374307714516,
4.393033807233215,
7.663674452054412
],
[
1.92486... | [
[
5.582180576955007,
0,
2.080892028166166
],
[
1.0656200057328584,
5.479524979148798,
2.080892028166166
],
[
0,
0,
7.96529442
]
] | [
40,
40,
47,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.130265 | 0.1908 | 0 | 12 | 12 | [
"Ag",
"F",
"Pd",
"Zr"
] |
mp-759207 | mp-759207 | LiSb(TeO4)3 | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11805300
_cell_length_b 5.33546404
_cell_length_c 7.40074397
_cell_angle_alpha 93.40666165
_cell_angle_beta 90.14710390
_cell_angle_gamma 89.99324538
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11805300
_cell_length_b 5.33546404
_cell_length_c 7.40074397
_cell_angle_alpha 93.40666165
_cell_angle_beta 90.14710390
_cell_angle_gamma 89.99324538
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.5703361085613308,
4.9218483391476875,
1.848861838862164
],
[
0.0024726482200219577,
0.018332215484228996,
7.359341225362383
],
[
5.10843578531873,
0.031370351307992095,
3.712347255935248
],
[
2.563163848849837,
2.657223210827326,
7.537207072286698
],... | [
[
5.118036131453854,
0,
-0.013140317418872165
],
[
0.00018499957266726285,
5.326035875720219,
0.31704627177975314
],
[
0,
0,
7.40074397
]
] | [
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.540655 | 1.2294 | 0.03002 | 1 | 1 | [
"Li",
"O",
"Sb",
"Te"
] |
mp-1215233 | mp-1215233 | ZrNb3C4 | # generated using pymatgen
data_ZrNb3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71246335
_cell_length_b 10.71246335
_cell_length_c 10.71246293
_cell_angle_alpha 17.28139472
_cell_angle_beta 17.28139472
_cell_angle_gamma 17.28139448
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrNb3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21882999
_cell_length_b 3.21882999
_cell_length_c 31.65010605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.1759569301357122,
0.6893919520209645,
2.9739905244163363
],
[
2.3683502107339174,
1.3884195356191251,
5.839820417058659
],
[
3.560743491332123,
2.0874471192172868,
8.705650309700985
],
[
1.7891038528930374,
1.0488426624364708,
... | [
[
3.1822960529290456,
0,
0.48358895205866215
],
[
1.554404368538789,
2.7768390712382507,
0.48358895205866204
],
[
0,
0,
10.71246293
]
] | [
40,
41,
41,
41,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.561394 | 0 | 0.0191 | 166 | 166 | [
"C",
"Nb",
"Zr"
] |
mp-568437 | mp-568437 | Yb2Zn17 | # generated using pymatgen
data_Yb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82710841
_cell_length_b 6.82710841
_cell_length_c 6.82710823
_cell_angle_alpha 83.25347423
_cell_angle_beta 83.25347423
_cell_angle_gamma 83.25347141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07015607
_cell_length_b 9.07015607
_cell_length_c 13.14083259
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5248719604932885,
2.2720290684762765,
2.841159992289838
],
[
4.967707666648995,
4.470237065056504,
5.590007135695365
],
[
0,
0,
3.413554115
],
[
0.3563724840171688,
3.3711330667663906,
7.2281229544963015
],
[
3.3899173295539726,
3.613022609... | [
[
6.779834659107945,
0,
0.8020294489926015
],
[
0.7127449680343376,
6.742266133532781,
0.8020294489926015
],
[
0,
0,
6.82710823
]
] | [
70,
70,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.216007 | 0 | 0 | 166 | 166 | [
"Yb",
"Zn"
] |
mp-1207558 | mp-1207558 | YbGa2Ag | # generated using pymatgen
data_YbGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36401700
_cell_length_b 6.98688300
_cell_length_c 10.43753800
_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_YbGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36401700
_cell_length_b 6.98688300
_cell_length_c 10.43753800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0910042499999997,
5.423057886291,
8.642260588924
],
[
3.2730127499999995,
1.5638251137089998,
1.7952774110760001
],
[
3.273012749999999,
5.057266613708999,
3.4234915889240005
],
[
1.0910042499999997,
1.929616386291,
7.014046411076
],
[
1.091004... | [
[
4.364017,
0,
2.672189725237317e-16
],
[
-4.278231950983528e-16,
6.986883,
4.278231950983528e-16
],
[
0,
0,
10.437538
]
] | [
70,
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.485616 | 0 | 0 | 62 | 62 | [
"Ag",
"Ga",
"Yb"
] |
mp-554120 | mp-554120 | DyCuS2 | # generated using pymatgen
data_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96055800
_cell_length_b 6.25766800
_cell_length_c 13.47609000
_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_DyCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96055800
_cell_length_b 6.25766800
_cell_length_c 13.47609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9397756627539993,
4.682669283412,
4.94460651453
],
[
3.001061337246,
1.574998716588,
11.68265151453
],
[
1.0207823372459999,
1.553835283412,
1.79343848547
],
[
0.9594966627539997,
4.703832716588,
8.53148348547
],
[
2.878878122946,
2.3399360... | [
[
3.960558,
0,
2.4251423387687215e-16
],
[
-3.8317165431634096e-16,
6.257668,
3.8317165431634096e-16
],
[
0,
0,
13.47609
]
] | [
66,
66,
66,
66,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.623123 | 1.6346 | 0.000558 | 19 | 19 | [
"Cu",
"Dy",
"S"
] |
mp-1185247 | mp-1185247 | Li2CeIn | # generated using pymatgen
data_Li2CeIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00127151
_cell_length_b 5.00127151
_cell_length_c 5.00127151
_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_Li2CeIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07286600
_cell_length_b 7.07286600
_cell_length_c 7.07286600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.331228178883358,
3.062640816154684,
7.501907264999997
],
[
1.4437427262944524,
1.0208802720515608,
2.500635754999999
],
[
2.8874854525889058,
2.041760544103122,
5.001271509999998
],
[
0,
0,
0
]
] | [
[
4.331228178883358,
0,
2.500635754999999
],
[
1.443742726294452,
4.083521088206245,
2.500635754999999
],
[
0,
0,
5.001271509999999
]
] | [
3,
3,
58,
49
] | [
1,
1,
1
] | -0.191511 | 0 | 0.036621 | 225 | 225 | [
"Ce",
"In",
"Li"
] |
mp-1219105 | mp-1219105 | SmAl3Cu | # generated using pymatgen
data_SmAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07805100
_cell_length_b 6.07805100
_cell_length_c 6.07805100
_cell_angle_alpha 139.70751887
_cell_angle_beta 139.70751887
_cell_angle_gamma 58.29765978
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18677400
_cell_length_b 4.18677400
_cell_length_c 10.61662200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3796392196757794,
3.869709129158583,
3.134203267551391
],
[
2.7882547051585345,
0.9422811544694359,
1.5222014621314917
],
[
0.5584400521702345,
2.88970634867734,
1.5222014616194324
],
[
1.3627816159094026,
1.5603939111110243,
3.714683710560784
],
[... | [
[
3.9306129156114222,
0,
-1.4419981445335144
],
[
-0.5290163903651786,
3.894850388415808,
-1.4419981455576325
],
[
0,
0,
6.078051
]
] | [
62,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.465616 | 0 | 0 | 107 | 107 | [
"Al",
"Cu",
"Sm"
] |
mp-556745 | mp-556745 | TlCO2 | # generated using pymatgen
data_TlCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00621300
_cell_length_b 6.81176600
_cell_length_c 6.94169104
_cell_angle_alpha 80.52428899
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81176600
_cell_length_b 6.00621300
_cell_length_c 6.94169104
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.47571101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.324865336623,
1.3153237684152057,
5.440850224784216
],
[
5.684454163377,
1.3153237684152057,
1.9700047047842162
],
[
0.32175883662299987,
5.403498956636542,
3.8502688268433607
],
[
2.6813476633769993,
5.403498956636542,
0.37942330684336034
],
[
... | [
[
6.006213,
0,
3.677744762723611e-16
],
[
-4.11409237213656e-16,
6.718822725051748,
-1.121417508372424
],
[
0,
0,
6.94169104
]
] | [
81,
81,
81,
81,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.411771 | 2.9986 | 0.042234 | 14 | 14 | [
"C",
"O",
"Tl"
] |
mp-1071036 | mp-1071036 | TbScSb | # generated using pymatgen
data_TbScSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35689900
_cell_length_b 4.35689900
_cell_length_c 8.18941200
_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_TbScSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35689900
_cell_length_b 4.35689900
_cell_length_c 8.18941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3339156036395762e-16,
2.1784495,
2.8380161603640004
],
[
2.1784495,
0,
5.351395839636
],
[
0,
0,
0
],
[
2.1784495,
2.1784495,
2.6678312072791524e-16
],
[
-1.3339156036395762e-16,
2.1784495,
6.019062221172001
],
[
2.1784495,
... | [
[
4.356899,
0,
2.6678312072791524e-16
],
[
-2.6678312072791524e-16,
4.356899,
2.6678312072791524e-16
],
[
0,
0,
8.189412
]
] | [
65,
65,
21,
21,
51,
51
] | [
1,
1,
1
] | -0.925781 | 0 | 0 | 129 | 129 | [
"Sb",
"Sc",
"Tb"
] |
mp-36066 | mp-36066 | PNO | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68731214
_cell_length_b 4.68731214
_cell_length_c 4.67753832
_cell_angle_alpha 62.33070902
_cell_angle_beta 62.33070902
_cell_angle_gamma 90.07448868
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO... | # generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62455000
_cell_length_b 6.63316800
_cell_length_c 4.67753832
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.08226985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PN... | [
[
3.4775104765530176,
1.0773634718074996,
2.4655686943656603
],
[
-0.364754656113478,
3.9482582687102212,
0.17405423895598024
],
[
2.4750033953573136,
1.0297825115458983,
1.2622201544156468
],
[
-0.48075736942496355,
2.463562362299653,
0.6614488842064693
... | [
[
4.142627393874685,
0,
-2.1720964551758413
],
[
-2.460885214453273,
3.9893485588665465,
-0.006093844933577666
],
[
0,
0,
4.687312140000001
]
] | [
15,
15,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.480167 | 5.2455 | 0.000931 | 9 | 9 | [
"P",
"N",
"O"
] |
mp-754760 | mp-754760 | Eu(ReO4)2 | # generated using pymatgen
data_Eu(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236031
_cell_length_b 6.37236031
_cell_length_c 6.52460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236031
_cell_length_b 6.37236031
_cell_length_c 6.52460800
_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,
3.262304
],
[
3.1861799999277096,
1.8395420000195686,
1.2897779848320017
],
[
6.023478013204686e-17,
3.679084000039138,
5.234830015168001
],
[
2.9383844089733313,
3.485288250337076,
1.8725168237440026
],
[
4.735335763872562,
1.231266165... | [
[
6.37235999985542,
0,
1.8051426724498477e-15
],
[
-3.18617999992771,
5.518626000058706,
3.9019453283275677e-16
],
[
0,
0,
6.524608
]
] | [
63,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.513855 | 0.4942 | 0 | 147 | 147 | [
"Eu",
"O",
"Re"
] |
mp-571665 | mp-571665 | Ho(SiPt)2 | # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74867196
_cell_length_b 5.74867196
_cell_length_c 5.74867196
_cell_angle_alpha 137.26830888
_cell_angle_beta 137.26830888
_cell_angle_gamma 62.02548617
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18873200
_cell_length_b 4.18873200
_cell_length_c 9.85383000
_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
],
[
1.2640008884959737,
1.4748227774949714,
3.2310182558365854
],
[
2.0398510459706376,
2.3800764799098637,
-0.5344383081860179
],
[
0.527462115707331,
2.891174443053626,
1.3482899738525502
],
[
2.7763898187592795,
0.9637248143512086... | [
[
3.9008536702852536,
0,
-1.5260460062292496
],
[
-0.5970017358186429,
3.8548992574048344,
-1.526046006120183
],
[
0,
0,
5.74867196
]
] | [
67,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.019382 | 0 | 0.056731 | 139 | 139 | [
"Ho",
"Si",
"Pt"
] |
mp-1184791 | mp-1184791 | InRh3 | # generated using pymatgen
data_InRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65252367
_cell_length_b 5.65252367
_cell_length_c 4.54612500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65252367
_cell_length_b 5.65252367
_cell_length_c 4.54612500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4095937500000004,
1.6317430945413323,
2.826261725354737
],
[
1.1365312500000013,
3.263486189082665,
-2.1929052488050223e-7
],
[
1.1365312500000002,
0.7956558820723928,
1.3781163061619488
],
[
1.1365312500000013,
3.3039175194792096,
2.8262616129926847
... | [
[
4.546125,
0,
2.7836987148868806e-16
],
[
1.874172160935343e-15,
4.895229283623998,
-2.8262621639357874
],
[
0,
0,
5.65252367
]
] | [
49,
49,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.147061 | 0 | 0.059852 | 194 | 194 | [
"In",
"Rh"
] |
mp-7440 | mp-7440 | NaP | # generated using pymatgen
data_NaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66955200
_cell_length_b 6.06442700
_cell_length_c 10.15822400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66955200
_cell_length_b 6.06442700
_cell_length_c 10.15822400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
4.792137802032,
2.0375504411680003,
7.268422594704001
],
[
1.9573618020320003,
0.994663058832,
2.889801405296
],
[
0.8774141979679998,
5.0697639411679996,
7.968913405296001
],
[
3.712190197968,
4.026876558832001,
2.1893105947040006
],
[
0.6564377... | [
[
5.669552,
0,
3.4715993546997376e-16
],
[
-3.713390557106393e-16,
6.064427,
3.713390557106393e-16
],
[
0,
0,
10.158224
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.380543 | 0.8888 | 0 | 19 | 19 | [
"Na",
"P"
] |
mp-1094490 | mp-1094490 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11189579
_cell_length_b 5.11189579
_cell_length_c 4.82237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.80188174
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12719600
_cell_length_b 8.84521201
_cell_length_c 4.82237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
-8.903199621145909e-17,
1.4540028402221226,
4.185543842437482
],
[
-2.666451043238963e-16,
4.354645021071303,
-0.8185158867115792
],
[
2.411186,
1.5768091572639322,
0.9140097041740893
],
[
4.822372,
2.9798619032999527,
1.7273001518083773
],
[
2.4... | [
[
4.822372,
0,
2.9528512170489097e-16
],
[
-2.7161705450664048e-16,
4.435843129557859,
-2.5406247849247774
],
[
0,
0,
5.11189579
]
] | [
12,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | -0.038731 | 0 | 0.069314 | 38 | 38 | [
"Mg",
"Zn"
] |
mp-571094 | mp-571094 | Th7Ir3 | # generated using pymatgen
data_Th7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08842942
_cell_length_b 10.08842942
_cell_length_c 6.31211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999623
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th7Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08842942
_cell_length_b 10.08842942
_cell_length_c 6.31211100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.462340559339002,
4.738161167377343,
-1.8816941671842453
],
[
4.462340559339003,
7.9973593899020745,
0.0000045179971681735804
],
[
1.3062850593390005,
0.73947710400806,
5.044209617128501
],
[
3.1632008096520026,
6.492762566776328,
5.044214282783291
],... | [
[
6.312111,
0,
3.8650532660063994e-16
],
[
3.3449578728227015e-15,
8.736836493910134,
-5.04421528487433
],
[
0,
0,
10.088429419999999
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.663306 | 0 | 0 | 186 | 186 | [
"Ir",
"Th"
] |
mp-1069330 | mp-1069330 | Nd2AlNi2 | # generated using pymatgen
data_Nd2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56002607
_cell_length_b 5.56002607
_cell_length_c 5.56002607
_cell_angle_alpha 135.28349802
_cell_angle_beta 120.57190812
_cell_angle_gamma 77.33699956
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23003000
_cell_length_b 5.51189400
_cell_length_c 8.68224800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7790775109225043,
1.3736136900529305,
1.1964909162286996
],
[
0.009195769664833233,
3.279754141365562,
0.022356833640783797
],
[
0,
0,
0
],
[
1.655604713649026,
1.2439708622696113,
4.025120323646738
],
[
1.1326685669383116,
3.40939696914888... | [
[
3.9120309720915403,
0,
-1.6090890200742274
],
[
-1.123757691504202,
4.6533678314184925,
-2.732089300056289
],
[
0,
0,
5.56002607
]
] | [
60,
60,
13,
28,
28
] | [
1,
1,
1
] | -0.437262 | 0 | 0 | 71 | 71 | [
"Al",
"Nd",
"Ni"
] |
mp-1220768 | mp-1220768 | NaYF4 | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05958500
_cell_length_b 7.02144985
_cell_length_c 7.02738548
_cell_angle_alpha 61.29245851
_cell_angle_beta 64.52878920
_cell_angle_gamma 64.49521801
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05958500
_cell_length_b 7.02144985
_cell_length_c 7.02738548
_cell_angle_alpha 61.29245851
_cell_angle_beta 64.52878920
_cell_angle_gamma 64.49521801
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
5.3417968349504426,
5.745732364253928,
9.790496559891112
],
[
4.4811901547768676,
2.885311833121056,
4.745965251776988
],
[
3.426535108218686,
5.448159034505298,
6.87323533789329
],
[
7.1978341903782725,
5.889185178702204,
5.996256431136624
],
[
... | [
[
5.47060235303992,
0,
2.6059701201546983
],
[
1.742239469935641,
5.906811103033656,
3.3726758247038395
],
[
0,
0,
7.02738548
]
] | [
11,
11,
11,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.967056 | 7.213 | 0.001534 | 1 | 1 | [
"F",
"Na",
"Y"
] |
mp-7534 | mp-7534 | K2Cd2O3 | # generated using pymatgen
data_K2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72235600
_cell_length_b 6.57101800
_cell_length_c 6.89927082
_cell_angle_alpha 61.81936934
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Cd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57101800
_cell_length_b 6.72235600
_cell_length_c 6.89927082
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.18063066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.89217848413887,
2.3343381209999996,
-2.0068127574873373
],
[
4.89217848413887,
1.026839879,
1.4428226525126642
],
[
0.8999317515375104,
4.388017879,
5.802901891846467
],
[
0.8999317515375103,
5.695516121,
2.3532664818464673
],
[
1.9674408364136... | [
[
5.79211023567638,
0,
-3.1031816856408696
],
[
-4.116255879064503e-16,
6.722356,
4.116255879064503e-16
],
[
0,
0,
6.89927082
]
] | [
19,
19,
19,
19,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.421975 | 1.1736 | 0 | 14 | 14 | [
"Cd",
"K",
"O"
] |
mp-1217677 | mp-1217677 | Tb2CuAg | # generated using pymatgen
data_Tb2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53723000
_cell_length_b 3.53723000
_cell_length_c 7.26839600
_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_Tb2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53723000
_cell_length_b 3.53723000
_cell_length_c 7.26839600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.768615,
1.768615,
1.928247311632
],
[
1.768615,
1.768615,
5.340148688368
],
[
0,
0,
3.634198
],
[
0,
0,
0
]
] | [
[
3.53723,
0,
2.1659286986739962e-16
],
[
-2.1659286986739962e-16,
3.53723,
2.1659286986739962e-16
],
[
0,
0,
7.268396
]
] | [
65,
65,
29,
47
] | [
1,
1,
1
] | -0.275844 | 0 | 0 | 123 | 123 | [
"Ag",
"Cu",
"Tb"
] |
mp-1174821 | mp-1174821 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93222900
_cell_length_b 5.97507126
_cell_length_c 10.39209236
_cell_angle_alpha 97.51578801
_cell_angle_beta 96.90896849
_cell_angle_gamma 92.72072229
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93222900
_cell_length_b 5.97507126
_cell_length_c 10.39209236
_cell_angle_alpha 97.51578801
_cell_angle_beta 96.90896849
_cell_angle_gamma 92.72072229
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.697371831822626,
2.87943845907187,
9.473562034725465
],
[
1.645117885130379,
1.7628070152472282,
1.6478244014928467
],
[
0.8991551622921229,
4.1437217421710555,
7.629742480045293
],
[
2.007939652393105,
5.377016878516141,
5.371410939658898
],
[
... | [
[
2.9109366917965147,
0,
-0.3527243751057784
],
[
-0.3803979160930776,
5.911512162170994,
-0.7815356319544519
],
[
0,
0,
10.39209236
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021076 | 0.7349 | 0.069463 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-979417 | mp-979417 | DyYCd2 | # generated using pymatgen
data_DyYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30852214
_cell_length_b 5.30852214
_cell_length_c 5.30852214
_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_DyYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50738401
_cell_length_b 7.50738401
_cell_length_c 7.50738401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0648766865280885,
2.1671950885445668,
5.308522139999998
],
[
0,
0,
0
],
[
1.5324383432640445,
1.0835975442722836,
2.6542610699999996
],
[
4.597315029792133,
3.250792632816851,
7.96278321
]
] | [
[
4.597315029792132,
0,
2.6542610699999996
],
[
1.5324383432640454,
4.334390177089134,
2.6542610699999996
],
[
0,
0,
5.30852214
]
] | [
66,
39,
48,
48
] | [
1,
1,
1
] | -0.331922 | 0 | 0.005005 | 225 | 225 | [
"Dy",
"Y",
"Cd"
] |
mp-1246089 | mp-1246089 | Sr4VN4 | # generated using pymatgen
data_Sr4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15021583
_cell_length_b 6.40283834
_cell_length_c 9.41086063
_cell_angle_alpha 78.29641296
_cell_angle_beta 77.96278050
_cell_angle_gamma 75.99387224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15021583
_cell_length_b 6.40283834
_cell_length_c 9.41086063
_cell_angle_alpha 78.29641296
_cell_angle_beta 77.96278050
_cell_angle_gamma 75.99387224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.343956705398076,
3.5882393029584434,
2.966371591830078
],
[
1.9785688458787778,
2.543626849036832,
9.025905225430419
],
[
4.488234148734001,
0.981307067768412,
10.449073410285845
],
[
2.8342914025428527,
5.150559084226863,
1.5432034069746532
],
[
... | [
[
6.014986940600599,
0,
1.2826093949394086
],
[
1.3075386106762559,
6.1318661519952755,
1.2988067923210886
],
[
0,
0,
9.41086063
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.036978 | 0.0905 | 0.054374 | 2 | 2 | [
"N",
"Sr",
"V"
] |
mp-980757 | mp-980757 | Sm5Sb3 | # generated using pymatgen
data_Sm5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19217606
_cell_length_b 9.19217606
_cell_length_c 6.44016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000042
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19217606
_cell_length_b 9.19217606
_cell_length_c 6.44016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8301267500000025,
5.982211551248932,
3.453831507932061
],
[
1.6100422500000007,
1.978446399079134,
1.1422565804226081
],
[
4.8301267500000025,
7.9606579503280654,
-2.311574839805649
],
[
4.830126750000001,
1.978446399079134,
8.049919508582928
],
[
... | [
[
6.440169,
0,
3.9434661759090055e-16
],
[
3.0477925851489997e-15,
7.9606579503280654,
-4.5960879716453285
],
[
0,
0,
9.19217606
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.033956 | 0 | 0 | 193 | 193 | [
"Sb",
"Sm"
] |
mp-20998 | mp-20998 | LiCaPb | # generated using pymatgen
data_LiCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98987654
_cell_length_b 4.98987654
_cell_length_c 10.98486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000715
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98987654
_cell_length_b 4.98987654
_cell_length_c 10.98486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.569848284938317e-17,
2.8809066673739743,
2.1550869250070006
],
[
2.4949380003664965,
1.4404533336869871,
5.492430500000001
],
[
-5.569848284938317e-17,
2.8809066673739743,
8.829774074993
],
[
0,
0,
7.317861746397001
],
[
0,
0,
3.666999... | [
[
4.989876000732993,
0,
1.4135168288296455e-15
],
[
-2.494938000366496,
4.321360001060961,
3.055418166425734e-16
],
[
0,
0,
10.984861
]
] | [
3,
3,
3,
20,
20,
20,
82,
82,
82
] | [
1,
1,
1
] | -0.474583 | 0 | 0 | 187 | 187 | [
"Li",
"Ca",
"Pb"
] |
mp-864943 | mp-864943 | MnBe2Ir | # generated using pymatgen
data_MnBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92559946
_cell_length_b 3.92559946
_cell_length_c 3.92559946
_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_MnBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55163600
_cell_length_b 5.55163600
_cell_length_c 5.55163600
_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
],
[
1.1332229524808242,
0.8013096342954313,
1.96279973
],
[
3.3996688574424727,
2.403928902886295,
5.8883991899999995
],
[
2.2664459049616488,
1.6026192685908633,
3.9255994599999995
]
] | [
[
3.3996688574424736,
0,
1.9627997300000002
],
[
1.1332229524808237,
3.2052385371817267,
1.96279973
],
[
0,
0,
3.925599459999999
]
] | [
25,
4,
4,
77
] | [
1,
1,
1
] | -0.452841 | 0 | 0 | 225 | 225 | [
"Mn",
"Be",
"Ir"
] |
mp-1092225 | mp-1092225 | CeLuS3 | # generated using pymatgen
data_CeLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58230837
_cell_length_b 6.58230837
_cell_length_c 9.48585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.87507313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeLuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86268400
_cell_length_b 12.58518201
_cell_length_c 9.48585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.111652353176215e-16,
3.171100896006896,
7.114393500000001
],
[
1.9313420016737726,
3.1214901085271505,
2.3714645000000023
],
[
0,
0,
4.742929
],
[
0,
0,
0
],
[
-7.764405987912828e-16,
4.509044180572935,
4.1335764537960005
],
[
... | [
[
3.862684003347548,
0,
1.0942093235144075e-15
],
[
-1.9313420016737755,
6.292591004534047,
4.0305014381606664e-16
],
[
0,
0,
9.485858
]
] | [
58,
58,
71,
71,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.34861 | 0 | 0.01057 | 63 | 63 | [
"Ce",
"Lu",
"S"
] |
mp-1185947 | mp-1185947 | MgSc | # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36279900
_cell_length_b 5.19868000
_cell_length_c 5.34891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36279900
_cell_length_b 5.19868000
_cell_length_c 5.34891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.6813994999999997,
3.8990100000000005,
1.0408344774320004
],
[
1.6813995,
1.29967,
4.308079522568
],
[
-2.387455058171761e-16,
3.8990100000000005,
3.722592745042
],
[
-7.958183527239204e-17,
1.29967,
1.626321254958
]
] | [
[
3.362799,
0,
2.05912051576296e-16
],
[
-3.1832734108956815e-16,
5.19868,
3.1832734108956815e-16
],
[
0,
0,
5.348914
]
] | [
12,
12,
21,
21
] | [
1,
1,
1
] | -0.023032 | 0 | 0.017009 | 51 | 51 | [
"Mg",
"Sc"
] |
mp-1184932 | mp-1184932 | In3Pb | # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93452764
_cell_length_b 6.93452764
_cell_length_c 5.55446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93452764
_cell_length_b 6.93452764
_cell_length_c 5.55446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.165847250000002,
5.0180627321871665,
-1.757005033188448
],
[
4.1658472500000014,
1.9748351515768021,
0.000003350074747129731
],
[
4.165847250000002,
5.0180627321871665,
1.757011372160433
],
[
1.3886157500000005,
0.9874145730497483,
5.224268496816261
... | [
[
5.554463,
0,
3.4011276669662027e-16
],
[
2.299238243294622e-15,
6.005477305236916,
-3.467264176372187
],
[
0,
0,
6.93452764
]
] | [
49,
49,
49,
49,
49,
49,
82,
82
] | [
1,
1,
1
] | 0.042663 | 0 | 0.044425 | 194 | 194 | [
"In",
"Pb"
] |
mp-1245625 | mp-1245625 | Mg(ZnN)2 | # generated using pymatgen
data_Mg(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34733100
_cell_length_b 3.34733872
_cell_length_c 5.82835000
_cell_angle_alpha 89.99999772
_cell_angle_beta 89.99993627
_cell_angle_gamma 120.00009821
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34733486
_cell_length_b 3.34733486
_cell_length_c 5.82835000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.34732474439763,
1.932585638752321,
3.8131097870091493
],
[
1.673662372198815,
0.9662928193761604,
2.015247792654575
],
[
3.34732474439763,
1.932585638752321,
1.3442032419591492
],
[
1.673662372198815,
0.9662928193761604,
4.... | [
[
3.347329891073316,
0,
0.000003856433035655228
],
[
1.6736572255231288,
2.898878458128481,
0.0000037232306877695775
],
[
0,
0,
5.82835
]
] | [
12,
30,
30,
7,
7
] | [
1,
1,
1
] | -0.313707 | 0 | 0.006096 | 164 | 164 | [
"Mg",
"N",
"Zn"
] |
mp-755940 | mp-755940 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84930400
_cell_length_b 4.86634700
_cell_length_c 9.84773700
_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_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84930400
_cell_length_b 4.86634700
_cell_length_c 9.84773700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.768117728072,
0.106782252221,
2.3726919289409825e-16
],
[
3.6576845280799994,
4.793376126735001,
3.3641149797810006
],
[
3.6576845280799994,
4.793376126735001,
6.483622020219
],
[
1.1916194719199997,
2.360202626735,
8.287983479781001
],
[
1.191... | [
[
4.849304,
0,
2.969342310846228e-16
],
[
-2.9797781385451624e-16,
4.866347,
2.9797781385451624e-16
],
[
0,
0,
9.847737
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.712281 | 0.385 | 0.062294 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-561619 | mp-561619 | CsLuS2 | # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34884542
_cell_length_b 8.34884542
_cell_length_c 8.34884547
_cell_angle_alpha 27.92501260
_cell_angle_beta 27.92501260
_cell_angle_gamma 27.92501296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsLuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02893398
_cell_length_b 4.02893398
_cell_length_c 24.05477196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8719949132252416,
1.7265115094407695,
5.14655174199661
],
[
4.443493089843829,
2.671224077176569,
7.174844865633114
],
[
1.3004967366066538,
0.781798941704969,
3.1182586183601044
]
] | [
[
3.9098943811194817,
0,
0.9721290069966089
],
[
1.8340954453310014,
3.453023018881538,
0.9721290069966089
],
[
0,
0,
8.34884547
]
] | [
55,
71,
16,
16
] | [
1,
1,
1
] | -2.051873 | 2.2054 | 0.002039 | 166 | 166 | [
"Cs",
"Lu",
"S"
] |
mp-29989 | mp-29989 | Sm3(SiIr)2 | # generated using pymatgen
data_Sm3(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71374146
_cell_length_b 5.71374146
_cell_length_c 13.41343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.59516640
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm3(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13290800
_cell_length_b 10.65393999
_cell_length_c 13.41343100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.857522228289891e-17,
2.418732034813633,
5.313475835461002
],
[
-3.4123191121296207e-16,
5.142198715249919,
10.06007325
],
[
2.066453998417634,
2.9082379617366296,
8.099955164539
],
[
2.857522228289891e-17,
2.418732034813633,
1.3932396645390002
],
[... | [
[
4.132907996835269,
0,
1.1707575508235305e-15
],
[
-2.066453998417635,
5.326969996550262,
3.4986575950722623e-16
],
[
0,
0,
13.413431
]
] | [
62,
62,
62,
62,
62,
62,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.928167 | 0 | 0 | 63 | 63 | [
"Ir",
"Si",
"Sm"
] |
mp-685145 | mp-685145 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12051319
_cell_length_b 3.71713314
_cell_length_c 2.51264253
_cell_angle_alpha 80.28599965
_cell_angle_beta 62.76916965
_cell_angle_gamma 36.94483069
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_... | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51070600
_cell_length_b 4.35314200
_cell_length_c 6.99747601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_... | [
[
1.1815964321133088,
2.1758092022862296,
0.42395876024207196
],
[
2.3631928636387975,
1.4516640298752574,
0.8479175201204824
]
] | [
[
2.363192863344546,
0,
0.8479175199384402
],
[
1.1815964321134635,
2.1765710021369773,
0.4239587602421676
],
[
0,
0,
3.717133139428141
]
] | [
5,
7
] | [
1,
1,
1
] | -1.455047 | 3.9556 | 0.006333 | 42 | 42 | [
"B",
"N"
] |
mp-677335 | mp-677335 | GaPO4 | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15126856
_cell_length_b 5.15126856
_cell_length_c 5.15126856
_cell_angle_alpha 120.82725063
_cell_angle_beta 120.82725063
_cell_angle_gamma 88.57303408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08672400
_cell_length_b 5.08672400
_cell_length_c 7.37514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
0.03641652922469407,
3.14050902681067,
0.06414019404208617
],
[
-0.41270685713793315,
3.114798726244514,
1.5437555372223595
],
[
1.1862870120073383,
4.145111803688344,
-0.18125902474637565
],
[
-1.1724349966984229,
3.573949520654... | [
[
4.423478099463925,
0,
-2.5114940867860067
],
[
-1.4259373275217166,
4.1873453690808935,
-2.5114940856818833
],
[
0,
0,
5.15126856
]
] | [
31,
15,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.59227 | 4.8469 | 0 | 82 | 82 | [
"Ga",
"P",
"O"
] |
mp-2422 | mp-2422 | ErGa2 | # generated using pymatgen
data_ErGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19784799
_cell_length_b 4.19784799
_cell_length_c 4.06654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999987
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19784799
_cell_length_b 4.19784799
_cell_length_c 4.06654200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.033271,
1.2118143351092503,
2.098923992250481
],
[
2.0332710000000005,
2.4236286702184997,
-5.499039153623375e-9
]
] | [
[
4.066542,
0,
2.490038821949138e-16
],
[
1.391854329693074e-15,
3.6354430053277493,
-2.0989240032485585
],
[
0,
0,
4.19784799
]
] | [
68,
31,
31
] | [
1,
1,
1
] | -0.609828 | 0 | 0 | 191 | 191 | [
"Er",
"Ga"
] |
mp-1329 | mp-1329 | LaTe2 | # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55965700
_cell_length_b 4.55965700
_cell_length_c 9.29189300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55965700
_cell_length_b 4.55965700
_cell_length_c 9.29189300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
-1.3959923375649556e-16,
2.2798285,
6.742253312158
],
[
2.2798285,
0,
2.5496396878420002
],
[
-1.3959923375649556e-16,
2.2798285,
3.4052557790680003
],
[
2.2798285,
0,
5.886637220932
],
[
2.2798285,
2.2798285,
2.791984675129911e-16
],
... | [
[
4.559657,
0,
2.791984675129911e-16
],
[
-2.791984675129911e-16,
4.559657,
2.791984675129911e-16
],
[
0,
0,
9.291893
]
] | [
57,
57,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.679728 | 0 | 0.002946 | 129 | 129 | [
"La",
"Te"
] |
mp-1217049 | mp-1217049 | TiAl2Cr3C2 | # generated using pymatgen
data_TiAl2Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89196375
_cell_length_b 2.89196375
_cell_length_c 12.93831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999424
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TiAl2Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89196375
_cell_length_b 2.89196375
_cell_length_c 12.93831700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.10055692445339e-17,
1.66967600109382,
5.361431551727999
],
[
4.10055692445339e-17,
1.66967600109382,
9.760769851335999
],
[
1.4459820008906064,
0.83483800054691,
3.071013046486
],
[
1.4459820008906064,
0.83483800054691,
7.638601220362001
],
[
1... | [
[
2.8919640017812123,
0,
8.192267271344584e-16
],
[
-1.4459820008906061,
2.5045140016407297,
1.770817074843838e-16
],
[
0,
0,
12.938317
]
] | [
22,
13,
13,
24,
24,
24,
6,
6
] | [
1,
1,
1
] | -0.301305 | 0 | 0.020212 | 156 | 156 | [
"Al",
"C",
"Cr",
"Ti"
] |
mp-1949 | mp-1949 | TiMn2 | # generated using pymatgen
data_TiMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73833210
_cell_length_b 4.73833210
_cell_length_c 7.80804400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73833210
_cell_length_b 4.73833210
_cell_length_c 7.80804400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3691659995079957,
1.3678386664396125,
4.395429057184001
],
[
-1.343678501979363e-16,
2.7356773328792254,
0.4914070571840014
],
[
-1.343678501979363e-16,
2.7356773328792254,
3.4126149428160013
],
[
2.3691659995079957,
1.3678386664396125,
7.3166369428160... | [
[
4.738331999015991,
0,
1.3422602125197604e-15
],
[
-2.369165999507997,
4.103515999318838,
2.9013916197810784e-16
],
[
0,
0,
7.808044
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.272158 | 0 | 0 | 194 | 194 | [
"Ti",
"Mn"
] |
mp-1246504 | mp-1246504 | Ca4OsN4 | # generated using pymatgen
data_Ca4OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09646471
_cell_length_b 6.04327108
_cell_length_c 8.70921323
_cell_angle_alpha 68.19212610
_cell_angle_beta 78.40026479
_cell_angle_gamma 69.81687843
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca4OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04327108
_cell_length_b 6.09646471
_cell_length_c 8.55957500
_cell_angle_alpha 87.76459439
_cell_angle_beta 109.14953703
_cell_angle_gamma 110.18312157
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.876488879956698,
4.448486463117958,
8.91213060278921
],
[
1.9764291069361424,
1.2535655052200387,
1.8676417797518015
],
[
2.649725854619697,
4.148873282852032,
0.70886389262538
],
[
5.203192132273142,
1.553178685485965,
10.070908489915631
],
[
... | [
[
5.708870612371411,
0,
1.9824030058407516
],
[
2.1440473745214286,
5.702051968337996,
0.2377943785204698
],
[
0,
0,
8.55957499817979
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.782409 | 0 | 0.006167 | 2 | 2 | [
"Ca",
"N",
"Os"
] |
mp-1223144 | mp-1223144 | La4As2S5O4 | # generated using pymatgen
data_La4As2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21978700
_cell_length_b 8.31534005
_cell_length_c 9.69501459
_cell_angle_alpha 101.99036556
_cell_angle_beta 102.11269276
_cell_angle_gamma 91.92773142
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La4As2S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21978700
_cell_length_b 8.31534005
_cell_length_c 9.69501459
_cell_angle_alpha 101.99036556
_cell_angle_beta 102.11269276
_cell_angle_gamma 91.92773142
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.3712357635556028,
4.773376678997221,
2.4028453881142404
],
[
0.7267889667972314,
0.7469632283905455,
3.276286003178038
],
[
3.0896210870872878,
3.294529906206908,
4.703664765904577
],
[
2.7828987817046444,
7.33329896885764,
3.791011186765758
],
[
... | [
[
4.125840936242509,
0,
-0.8854597078323442
],
[
-0.6568300321203124,
8.107356984289682,
-1.7274886932562394
],
[
0,
0,
9.69501459
]
] | [
57,
57,
57,
57,
33,
33,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481009 | 1.3549 | 0.03533 | 1 | 1 | [
"As",
"La",
"O",
"S"
] |
mp-33737 | mp-33737 | Mn3Cu3O8 | # generated using pymatgen
data_Mn3Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96402799
_cell_length_b 5.96402884
_cell_length_c 5.96402862
_cell_angle_alpha 60.51260346
_cell_angle_beta 60.51259811
_cell_angle_gamma 60.51260114
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Cu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01017793
_cell_length_b 6.01017793
_cell_length_c 14.55197627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4452170273483183,
4.288286271266033,
5.906118799414052
],
[
5.1847161300642775,
1.8378369733997282,
5.906118766235569
],
[
2.588979947223779,
1.8378369733997286,
7.4202898726948865
],
[
6.894122210023679,
4.8939246170308826,
11.818559724184459
],
[... | [
[
5.1914723656809985,
0,
2.935686407081366
],
[
1.7124741602490787,
4.90089859573261,
2.9356864734383312
],
[
0,
0,
5.96402862
]
] | [
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.473766 | 0 | 0.038378 | 166 | 166 | [
"Cu",
"Mn",
"O"
] |
mp-865260 | mp-865260 | Lu2ZnIr | # generated using pymatgen
data_Lu2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82768245
_cell_length_b 4.82768245
_cell_length_c 4.82768245
_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_Lu2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82737400
_cell_length_b 6.82737400
_cell_length_c 6.82737400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.180895643104299,
2.9563396606723407,
7.241523675
],
[
1.3936318810347663,
0.9854465535574468,
2.4138412249999996
],
[
0,
0,
0
],
[
2.7872637620695326,
1.9708931071148932,
4.827682449999999
]
] | [
[
4.180895643104298,
0,
2.4138412249999996
],
[
1.3936318810347672,
3.9417862142297873,
2.4138412249999996
],
[
0,
0,
4.82768245
]
] | [
71,
71,
30,
77
] | [
1,
1,
1
] | -0.714754 | 0 | 0 | 225 | 225 | [
"Ir",
"Lu",
"Zn"
] |
mp-21288 | mp-21288 | La2InGe2 | # generated using pymatgen
data_La2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72629600
_cell_length_b 7.72629600
_cell_length_c 4.45995400
_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_La2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72629600
_cell_length_b 7.72629600
_cell_length_c 4.45995400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2299769999999994,
2.4720515840879997,
6.335199584088
],
[
2.2299769999999994,
6.335199584088,
5.254244415911999
],
[
2.229977,
1.391096415912,
2.472051584088
],
[
2.2299769999999994,
5.254244415911999,
1.3910964159120005
],
[
0,
0,
0
... | [
[
4.459954,
0,
2.730934195222217e-16
],
[
-4.730991832832499e-16,
7.726296,
4.730991832832499e-16
],
[
0,
0,
7.726296
]
] | [
57,
57,
57,
57,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.766236 | 0 | 0 | 127 | 127 | [
"Ge",
"In",
"La"
] |
mp-753780 | mp-753780 | LiMn2O2F3 | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42324681
_cell_length_b 5.42324681
_cell_length_c 9.92997148
_cell_angle_alpha 87.74894448
_cell_angle_beta 87.74894448
_cell_angle_gamma 42.42150171
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiMn2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11170800
_cell_length_b 3.92425600
_cell_length_c 9.92997148
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.41472618
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5252208794723505e-16,
3.0647841203914497,
2.1813336562157466
],
[
1.9621280000595052,
1.3168301283229376,
0.6423776002938096
],
[
-2.391469628403559e-16,
3.69409322187187,
5.648159725585852
],
[
3.093240077200998e-16,
3.5006158559209046,
9.121213383781... | [
[
3.92425600011901,
0,
2.4029137747902705e-16
],
[
-1.9621280000595052,
5.051364574982112,
-0.21301550219047502
],
[
0,
0,
9.92997148
]
] | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.533001 | 0 | 0.048793 | 8 | 8 | [
"F",
"Li",
"Mn",
"O"
] |
mp-600001 | mp-600001 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96742100
_cell_length_b 6.96742100
_cell_length_c 6.47197600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96742100
_cell_length_b 6.96742100
_cell_length_c 6.47197600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
0.7708964772879995,
6.967421,
1.8771416635570006
],
[
5.701079522712,
5.090279336442999,
6.607801542657301e-16
],
[
5.701079522712,
1.8771416635570002,
4.640322159497494e-16
],
[
0.7708964772879995,
6.967421,
5.0902793364429995
],
[
3.235988,
... | [
[
6.471976,
0,
3.962942346279245e-16
],
[
-4.2663149129810254e-16,
6.967421,
4.2663149129810254e-16
],
[
0,
0,
6.967421
]
] | [
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.241887 | 5.4925 | 0.025293 | 115 | 115 | [
"O",
"Si"
] |
mp-605786 | mp-605786 | Eu2BrO2 | # generated using pymatgen
data_Eu2BrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77587531
_cell_length_b 6.77587531
_cell_length_c 9.73797366
_cell_angle_alpha 59.12852236
_cell_angle_beta 59.12852236
_cell_angle_gamma 34.33967384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2BrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94780200
_cell_length_b 4.00054600
_cell_length_c 9.73797366
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.48292061
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6415102823355925,
4.902744916765214,
6.119578275083813
],
[
1.3993958904301307,
4.5848249399967544,
2.7331535402442664
],
[
4.207793732331509,
1.816076581475013,
8.159561694091394
],
[
2.9656793404260466,
1.4981566047065529,
4.7731369592518496
],
[... | [
[
3.8894084362800876,
0,
0.9364135328385427
],
[
1.7177811864815524,
6.400901521471767,
1.4107351716243763
],
[
0,
0,
8.545566529872744
]
] | [
63,
63,
63,
63,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.078559 | 0 | 0 | 12 | 12 | [
"Br",
"Eu",
"O"
] |
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