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-19716 | mp-19716 | Sm3InN | # generated using pymatgen
data_Sm3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95693800
_cell_length_b 4.95693800
_cell_length_c 4.95693800
_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_Sm3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95693800
_cell_length_b 4.95693800
_cell_length_c 4.95693800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.478469,
2.478469,
3.0352491276359413e-16
],
[
-1.5176245638179706e-16,
2.478469,
2.478469
],
[
2.478469,
0,
2.478469
],
[
0,
0,
0
],
[
2.478469,
2.478469,
2.4784690000000005
]
] | [
[
4.956938,
0,
3.0352491276359413e-16
],
[
-3.0352491276359413e-16,
4.956938,
3.0352491276359413e-16
],
[
0,
0,
4.956938
]
] | [
62,
62,
62,
49,
7
] | [
1,
1,
1
] | -0.987525 | 0 | 0 | 221 | 221 | [
"Sm",
"In",
"N"
] |
mp-1185154 | mp-1185154 | La3Ce | # generated using pymatgen
data_La3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34558325
_cell_length_b 6.34558325
_cell_length_c 6.34558325
_cell_angle_alpha 133.04872088
_cell_angle_beta 133.04872088
_cell_angle_gamma 68.57764500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05564200
_cell_length_b 5.05564200
_cell_length_c 10.48554600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.259218782273456,
1.138486284672587,
1.1588304925904227
],
[
0.5032880966045914,
3.4154588540177606,
1.158830492729583
],
[
1.8812534394390232,
2.276972569345174,
-2.013961132339997
],
[
0,
0,
0
]
] | [
[
4.637184125107888,
0,
-2.013961132479157
],
[
-0.8746772462298408,
4.553945138690348,
-2.0139611322008366
],
[
0,
0,
6.34558325
]
] | [
57,
57,
57,
58
] | [
1,
1,
1
] | 0.078846 | 0 | 0.078846 | 139 | 139 | [
"Ce",
"La"
] |
mp-23263 | mp-23263 | LaBr3 | # generated using pymatgen
data_LaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12705964
_cell_length_b 8.12705964
_cell_length_c 4.51221700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12705964
_cell_length_b 8.12705964
_cell_length_c 4.51221700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1280542500000008,
2.3460801051770095,
4.0635296992068755
],
[
3.3841627500000016,
4.692160210354021,
-2.415862496812589e-7
],
[
1.128054250000001,
2.7387200715794346,
-0.8745692829887423
],
[
3.38416275,
0.6119538807144757,
5.3179698886349405
],
[
... | [
[
4.512217,
0,
2.762936053054136e-16
],
[
2.6946386567567836e-15,
7.03824031553103,
-4.063530182379374
],
[
0,
0,
8.12705964
]
] | [
57,
57,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.423052 | 2.9266 | 0 | 176 | 176 | [
"La",
"Br"
] |
mp-1180739 | mp-1180739 | LaGaO3 | # generated using pymatgen
data_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54631100
_cell_length_b 5.59421300
_cell_length_c 7.85052300
_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_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54631100
_cell_length_b 5.59421300
_cell_length_c 7.85052300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.746300262138,
2.842296552614,
5.88789225
],
[
5.5194557621380005,
5.549022947386,
5.887892250000001
],
[
0.026855237861999996,
0.045190052614,
1.96263075
],
[
2.8000107378620003,
2.7519164473860003,
1.9626307500000004
],
[
-1.712733761049628e-1... | [
[
5.546311,
0,
3.396136006612878e-16
],
[
-3.425467522099256e-16,
5.594213,
3.425467522099256e-16
],
[
0,
0,
7.850523
]
] | [
57,
57,
57,
57,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.092934 | 3.2517 | 0.037546 | 62 | 62 | [
"Ga",
"La",
"O"
] |
mp-1186440 | mp-1186440 | Pm | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20060426
_cell_length_b 9.20060426
_cell_length_c 9.20060474
_cell_angle_alpha 22.99965390
_cell_angle_beta 22.99965390
_cell_angle_gamma 22.99965090
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_... | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66855628
_cell_length_b 3.66855628
_cell_length_c 26.86047612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | [
[
0,
0,
0
],
[
4.133262981461852,
2.4522020054829192,
7.285865004475673
],
[
1.1847049988448441,
0.7028674408337499,
3.377504032433325
]
] | [
[
3.5949113263035444,
0,
0.7313821484545007
],
[
1.7230566540031511,
3.155069446316669,
0.7313821484545006
],
[
0,
0,
9.20060474
]
] | [
61,
61,
61
] | [
1,
1,
1
] | 0.002626 | 0 | 0.002626 | 166 | 166 | [
"Pm"
] |
mp-1601 | mp-1601 | TaRu | # generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06789100
_cell_length_b 3.06789100
_cell_length_c 3.41667900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_TaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06789100
_cell_length_b 3.06789100
_cell_length_c 3.41667900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
1.5339455,
1.5339455,
1.7083395000000001
],
[
0,
0,
0
]
] | [
[
3.067891,
0,
1.8785414466414864e-16
],
[
-1.8785414466414864e-16,
3.067891,
1.8785414466414864e-16
],
[
0,
0,
3.416679
]
] | [
73,
44
] | [
1,
1,
1
] | -0.319538 | 0 | 0 | 123 | 123 | [
"Ta",
"Ru"
] |
mp-569343 | mp-569343 | Tb4Mg3Co2 | # generated using pymatgen
data_Tb4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74624200
_cell_length_b 7.47375800
_cell_length_c 8.17571575
_cell_angle_alpha 70.23390107
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47375800
_cell_length_b 3.74624200
_cell_length_c 8.17571575
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.76609893
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8731209999999998,
2.802751333583098,
0.4540823539039343
],
[
1.8731209999999998,
4.230660546692988,
5.19414927844958
],
[
1.8731209999999996,
6.349827546220172,
-0.05572699721105679
],
[
1.873121,
0.6835843340559139,
5.7039586295645694
],
[
-1.... | [
[
3.746242,
0,
2.293911637065689e-16
],
[
-4.3067226731325374e-16,
7.033411880276085,
-2.5274841176464866
],
[
0,
0,
8.17571575
]
] | [
65,
65,
65,
65,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | -0.156833 | 0 | 0 | 10 | 10 | [
"Co",
"Mg",
"Tb"
] |
mp-610687 | mp-610687 | CeSnRu | # generated using pymatgen
data_CeSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31305652
_cell_length_b 6.31305652
_cell_length_c 10.01358769
_cell_angle_alpha 78.06192889
_cell_angle_beta 78.06192889
_cell_angle_gamma 45.10493250
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66057800
_cell_length_b 4.84248400
_cell_length_c 10.01358769
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.94305621
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.421241999168365,
4.193047498099049,
4.932567838912457
],
[
1.6632585873154876e-15,
1.4891122376205685,
3.7751367996834535
],
[
3.380933212504985e-18,
1.5472861889948657,
8.778854982148497
],
[
2.421241999168365,
4.1348735467247515,
-0.07115034355258745... | [
[
4.84248399833673,
0,
2.9651662642426766e-16
],
[
-2.421241999168365,
5.682159735719617,
-1.3058830514040898
],
[
0,
0,
10.01358769
]
] | [
58,
58,
58,
58,
50,
50,
50,
50,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.62897 | 0 | 0 | 12 | 12 | [
"Ce",
"Ru",
"Sn"
] |
mp-753722 | mp-753722 | LiCuS2 | # generated using pymatgen
data_LiCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22759213
_cell_length_b 4.22759213
_cell_length_c 6.05899285
_cell_angle_alpha 64.99057386
_cell_angle_beta 64.99057386
_cell_angle_gamma 47.73417886
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73215200
_cell_length_b 3.42110600
_cell_length_c 6.05899285
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.53563930
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.337121271565498,
1.896143632163189,
3.9927054766622496
],
[
1.6327792743597618,
0,
0.5099249051426745
],
[
4.24315691551951,
3.7468215323143683,
3.627663632072536
],
[
0.43108562761148633,
0.04546573201200945,
4.3577473212519635
]
] | [
[
3.2655585487195236,
0,
1.019849810285349
],
[
1.4086839944114717,
3.7922872643263763,
1.2274778720428492
],
[
0,
0,
5.738083270996301
]
] | [
3,
29,
16,
16
] | [
1,
1,
1
] | -0.772436 | 0 | 0.065038 | 12 | 12 | [
"Li",
"Cu",
"S"
] |
mp-30374 | mp-30374 | DyInAu2 | # generated using pymatgen
data_DyInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95521058
_cell_length_b 4.95521058
_cell_length_c 4.95521058
_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_DyInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00772601
_cell_length_b 7.00772601
_cell_length_c 7.00772601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.860892162254282,
2.022956248173446,
4.955210579999999
],
[
4.291338243381422,
3.03443437226017,
7.432815869999999
],
[
1.4304460811271404,
1.0114781240867226,
2.477605289999999
]
] | [
[
4.291338243381423,
0,
2.4776052899999996
],
[
1.4304460811271396,
4.045912496346894,
2.47760529
],
[
0,
0,
4.955210579999999
]
] | [
66,
49,
79,
79
] | [
1,
1,
1
] | -0.705022 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Au"
] |
mp-1111934 | mp-1111934 | Na3CoF6 | # generated using pymatgen
data_Na3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79103625
_cell_length_b 5.79103625
_cell_length_c 5.79103625
_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_Na3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18976200
_cell_length_b 8.18976200
_cell_length_c 8.18976200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.015184506736572,
3.5462709736151394,
8.686554375
],
[
1.6717281689121903,
1.1820903245383794,
2.895518125
],
[
3.343456337824382,
2.364180649076759,
5.791036250000001
],
[
0,
0,
0
],
[
2.453802727805367,
3.6223408501798326,
4.2501109963... | [
[
5.0151845067365715,
0,
2.8955181250000006
],
[
1.6717281689121903,
4.728361298153519,
2.895518125
],
[
0,
0,
5.791036249999999
]
] | [
11,
11,
11,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.602616 | 0 | 0.061311 | 225 | 225 | [
"Co",
"F",
"Na"
] |
mp-998195 | mp-998195 | RbInCl3 | # generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45154218
_cell_length_b 5.45295976
_cell_length_c 5.45312334
_cell_angle_alpha 90.29383279
_cell_angle_beta 90.13918602
_cell_angle_gamma 90.03015875
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70139163
_cell_length_b 7.72012303
_cell_length_c 5.45295976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22940215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.442310527369408,
0.015617069118970522,
5.425346485526835
],
[
2.7240248755910668,
2.8040763870572785,
2.715264271318827
],
[
5.452534909075177,
2.813111821250761,
2.699592005987622
],
[
2.7489088545797538,
0.0783907072815364,
2.7425510818954355
],
... | [
[
5.4515260944788695,
0,
-0.013243169375671889
],
[
0.0029382131272980747,
5.452887262210378,
0.027964561621111474
],
[
0,
0,
5.45312334
]
] | [
37,
49,
17,
17,
17
] | [
1,
1,
1
] | -1.734057 | 0 | 0.036473 | 8 | 8 | [
"Cl",
"In",
"Rb"
] |
mp-1113695 | mp-1113695 | Rb2AgSbCl6 | # generated using pymatgen
data_Rb2AgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60831623
_cell_length_b 7.60831623
_cell_length_c 7.60831623
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2AgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75978400
_cell_length_b 10.75978400
_cell_length_c 10.75978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1963317117351493,
1.553041047102982,
3.8041581150000017
],
[
6.588995135205447,
4.659123141308944,
11.412474344999998
],
[
4.392663423470299,
3.1060820942059637,
7.60831623
],
[
0,
0,
0
],
[
3.282764763598633,
4.675715831856193,
5.68591... | [
[
6.588995135205448,
0,
3.804158114999999
],
[
2.1963317117351475,
6.212164188411926,
3.8041581150000003
],
[
0,
0,
7.608316229999999
]
] | [
37,
37,
47,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.616827 | 1.642 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Rb",
"Sb"
] |
mp-573995 | mp-573995 | Ho(CoB)2 | # generated using pymatgen
data_Ho(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28930037
_cell_length_b 5.28930037
_cell_length_c 5.28930037
_cell_angle_alpha 140.84422334
_cell_angle_beta 140.84422334
_cell_angle_gamma 56.57368112
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54476200
_cell_length_b 3.54476200
_cell_length_c 9.31537000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.3992604209161077,
0.8282509440059211,
1.4568430298608341
],
[
0.5181250403286989,
2.4847528320177634,
1.456843029867013
],
[
1.023859345009326,
1.1627019881992884,
2.878846290499418
],
[
1.89352611623548,
2.1503017878243966,
... | [
[
3.339828111209812,
0,
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],
[
-0.4224426499650055,
3.3130037760236855,
-1.1878071551298985
],
[
0,
0,
5.289300370000001
]
] | [
67,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.572429 | 0 | 0 | 139 | 139 | [
"Ho",
"Co",
"B"
] |
mp-1183196 | mp-1183196 | AcYbAg2 | # generated using pymatgen
data_AcYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42373811
_cell_length_b 5.42373811
_cell_length_c 5.42373811
_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_AcYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67032399
_cell_length_b 7.67032399
_cell_length_c 7.67032399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.131396657822532,
2.2142318113312043,
5.42373811
],
[
0,
0,
0
],
[
1.565698328911266,
1.1071159056656021,
2.711869055000001
],
[
4.697094986733798,
3.3213477169968058,
8.135607165
]
] | [
[
4.6970949867337985,
0,
2.7118690550000006
],
[
1.565698328911265,
4.428463622662407,
2.711869055
],
[
0,
0,
5.4237381099999995
]
] | [
89,
70,
47,
47
] | [
1,
1,
1
] | -0.351606 | 0 | 0 | 225 | 225 | [
"Ac",
"Ag",
"Yb"
] |
mp-2750 | mp-2750 | Cr2Te3 | # generated using pymatgen
data_Cr2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89726054
_cell_length_b 6.89726054
_cell_length_c 12.30005800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000518
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89726054
_cell_length_b 6.89726054
_cell_length_c 12.30005800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4486299999871695,
1.991067666683983,
9.225043500000002
],
[
-1.1690293177897034e-15,
3.982135333367967,
3.075014500000002
],
[
0,
0,
0
],
[
0,
0,
6.150029
],
[
3.4486299999871695,
1.991067666683983,
0.08905241992000311
],
[
3.44... | [
[
6.897259999974338,
0,
1.953834740852306e-15
],
[
-3.44862999998717,
5.973203000051948,
4.2233540215981726e-16
],
[
0,
0,
12.300058
]
] | [
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24,
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.465504 | 0 | 0 | 163 | 163 | [
"Cr",
"Te"
] |
mp-1185458 | mp-1185458 | LiSm2Al | # generated using pymatgen
data_LiSm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25304537
_cell_length_b 5.25304537
_cell_length_c 5.25304537
_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_LiSm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42892801
_cell_length_b 7.42892801
_cell_length_c 7.42892801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.5492707376522254,
3.216820188047416,
7.879568055
],
[
1.5164235792174088,
1.0722733960158062,
2.626522685000001
],
[
3.032847158434817,
2.1445467920316106,
5.253045370000001
]
] | [
[
4.5492707376522254,
0,
2.6265226850000003
],
[
1.5164235792174086,
4.289093584063221,
2.6265226850000003
],
[
0,
0,
5.25304537
]
] | [
3,
62,
62,
13
] | [
1,
1,
1
] | -0.198791 | 0 | 0.003551 | 225 | 225 | [
"Al",
"Li",
"Sm"
] |
mp-1101935 | mp-1101935 | Li4Mg(HN)3 | # generated using pymatgen
data_Li4Mg(HN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68945000
_cell_length_b 4.80392300
_cell_length_c 6.14959678
_cell_angle_alpha 112.99111464
_cell_angle_beta 107.45609871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4Mg(HN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68945000
_cell_length_b 4.80392300
_cell_length_c 10.70422600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9614798609129845,
1.4312823483019683,
3.0575918470220076
],
[
1.9696346208150133,
2.9395658803578053,
0.11401687250754944
],
[
2.290088047684217,
0.7883450353099036,
1.1330873954957998
],
[
0.640552047642533,
3.586026954049859,
2.03701273290177
],
... | [
[
3.519540069651264,
0,
-1.1067425177606462
],
[
-0.5900328373722686,
4.3827869402851105,
-1.876357129338047
],
[
0,
0,
6.149597169807934
]
] | [
3,
3,
3,
3,
12,
1,
1,
1,
7,
7,
7
] | [
1,
1,
1
] | -0.652484 | 2.9272 | 0 | 44 | 44 | [
"H",
"Li",
"Mg",
"N"
] |
mp-3785 | mp-3785 | TlGaTe2 | # generated using pymatgen
data_TlGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03803580
_cell_length_b 7.03803580
_cell_length_c 7.03803580
_cell_angle_alpha 104.04645089
_cell_angle_beta 104.04645089
_cell_angle_gamma 120.96959219
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66159800
_cell_length_b 8.66159800
_cell_length_c 6.93464000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.526022803380998,
6.124674681178635,
2.5622861952138902
],
[
7.5433713383808465,
6.124674681178635,
4.270476991690563
],
[
6.034697070440309,
3.0623373405893175,
6.935399493202785
],
[
3.0173485354404614,
3.0623373405893175,
5.227208696726113
],
[
... | [
[
6.034697069999696,
0,
3.416381592953344
],
[
3.017348535881074,
6.124674681178635,
1.708190796975554
],
[
0,
0,
7.0380358
]
] | [
81,
81,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.580444 | 0.5814 | 0 | 140 | 140 | [
"Ga",
"Te",
"Tl"
] |
mp-561017 | mp-561017 | Cs8Tl8O | # generated using pymatgen
data_Cs8Tl8O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14201024
_cell_length_b 12.14201024
_cell_length_c 12.14200952
_cell_angle_alpha 44.45691876
_cell_angle_beta 44.45691876
_cell_angle_gamma 44.45691760
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs8Tl8O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18665998
_cell_length_b 9.18665998
_cell_length_c 32.76692688
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
8.087925717394487,
5.191019270160958,
16.635278146893864
],
[
3.9578416449402316,
2.5402350324440053,
2.4573686236141423
],
[
4.455464879883884,
3.5716694002088367,
7.062385822327813
],
[
8.419289845035154,
2.563057695145296,
8.417735758946495
],
[
... | [
[
8.503933301901636,
0,
3.4753186252540016
],
[
3.541834060433083,
7.731254302604964,
3.4753186252540016
],
[
0,
0,
12.14200952
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
81,
81,
81,
81,
81,
81,
81,
81,
8
] | [
1,
1,
1
] | -0.316785 | 0.1538 | 0 | 148 | 148 | [
"Cs",
"O",
"Tl"
] |
mp-676816 | mp-676816 | La2PbF8 | # generated using pymatgen
data_La2PbF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12180600
_cell_length_b 5.98086021
_cell_length_c 7.55856798
_cell_angle_alpha 112.94410819
_cell_angle_beta 105.81843700
_cell_angle_gamma 89.59936716
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2PbF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12180600
_cell_length_b 5.98086021
_cell_length_c 7.55856798
_cell_angle_alpha 112.94410819
_cell_angle_beta 105.81843700
_cell_angle_gamma 89.59936716
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2506418772944876,
3.5650513421147614,
7.367634421866272
],
[
1.0692124500123423,
1.7304937897370536,
3.6872258242101736
],
[
3.220038622354772,
5.418561919107205,
10.866479349494364
],
[
-0.09305357571699346,
3.6476937538047722,
8.102720067571552
],
... | [
[
3.96556750574119,
0,
1.1240814290101937
],
[
-0.697877399909175,
5.4730073966894714,
2.308645928253094
],
[
0,
0,
7.558848267497107
]
] | [
57,
57,
82,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.968156 | 5.3432 | 0.030454 | 1 | 1 | [
"F",
"La",
"Pb"
] |
mp-1277418 | mp-1277418 | YFeO3 | # generated using pymatgen
data_YFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55839400
_cell_length_b 12.38297644
_cell_length_c 6.16244600
_cell_angle_alpha 75.59394272
_cell_angle_beta 90.00009482
_cell_angle_gamma 81.73611877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55801590
_cell_length_b 3.55801590
_cell_length_c 11.86081850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4740771637059975,
4.473428583468729,
7.724856606545643
],
[
0.8246699646667701,
1.4910832159189584,
6.702777848276504
],
[
1.6493823678007546,
2.9822558996938433,
1.0223240945639844
],
[
3.298757247333011,
5.964523728435144,
14.427589523623773
],
[... | [
[
3.521445748125132,
0,
0.5114564519560071
],
[
-0.2226885007921211,
5.964523728435144,
1.5331690146442063
],
[
0,
0,
12.38297644
]
] | [
39,
39,
39,
39,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.830297 | 0 | 0.008712 | 194 | 194 | [
"Fe",
"O",
"Y"
] |
mp-759037 | mp-759037 | Fe9O10 | # generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35679900
_cell_length_b 6.14284908
_cell_length_c 6.88518670
_cell_angle_alpha 103.28055425
_cell_angle_beta 97.39946522
_cell_angle_gamma 107.37747646
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0166626473272533,
2.81108920446028,
-0.7055659083392708
],
[
1.4257641691418363,
1.6583402322088443,
4.834078218017669
],
[
0.5259351115716986,
4.529614856536619,
4.119972764355806
],
[
-0.767405125386978,
5.080638940216514,
1.2410962935445222
],
... | [
[
5.312189530351165,
0,
-0.689882540747665
],
[
-2.0333252946545066,
5.62217840892056,
-1.4111318166785416
],
[
0,
0,
6.8851867
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.502102 | 1.6037 | 0.038785 | 2 | 2 | [
"Fe",
"O"
] |
mp-672241 | mp-672241 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45180700
_cell_length_b 10.45180700
_cell_length_c 8.58961500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45180700
_cell_length_b 10.45180700
_cell_length_c 8.58961500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
-4.77389255899465e-16,
7.796358202738,
4.581277851468001
],
[
-1.625993434933298e-16,
2.6554487972620002,
5.870529148532
],
[
4.2948075,
5.870529148531999,
7.796358202738001
],
[
4.294807499999999,
4.581277851468,
2.6554487972620007
],
[
-4.82593... | [
[
8.589615,
0,
5.259622257829047e-16
],
[
-6.399885993927951e-16,
10.451807,
6.399885993927951e-16
],
[
0,
0,
10.451807
]
] | [
55,
55,
55,
55,
55,
55,
55,
55
] | [
1,
1,
1
] | 0.06547 | 0 | 0.06547 | 135 | 135 | [
"Cs"
] |
mp-1102578 | mp-1102578 | Nd3(AgSn)4 | # generated using pymatgen
data_Nd3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96660433
_cell_length_b 8.96660433
_cell_length_c 8.96660433
_cell_angle_alpha 149.58608954
_cell_angle_beta 131.17593148
_cell_angle_gamma 58.61647897
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70399400
_cell_length_b 7.41171800
_cell_length_c 15.63773800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.41633040037357744,
3.348762998826724,
-1.5316155830767002
],
[
0.4804522462002587,
0.8681333198158403,
1.7675100027481874
],
[
3.2261690020658964,
5.829392677837607,
2.9019757980046914
],
[
1.0605987762221294,
3.5187529061731664,
3.9017709931384337
... | [
[
4.53928204901331,
0,
-1.2338873630937188
],
[
-0.832660800747155,
6.697525997653448,
-3.0632311661534004
],
[
0,
0,
8.96660433
]
] | [
60,
60,
60,
47,
47,
47,
47,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.553303 | 0 | 0 | 71 | 71 | [
"Ag",
"Nd",
"Sn"
] |
mp-1188744 | mp-1188744 | Pr(BrO2)3 | # generated using pymatgen
data_Pr(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41471500
_cell_length_b 6.18766426
_cell_length_c 11.14313386
_cell_angle_alpha 76.17385121
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(BrO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18766426
_cell_length_b 6.41471500
_cell_length_c 11.37988384
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.04308759
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.506283983853234,
4.39012831056,
1.6767530478050563
],
[
1.502094661284411,
2.02458668944,
7.987673589268352
],
[
1.5020946612844113,
0.49900067985,
2.416106659268351
],
[
4.506283983853234,
5.91571432015,
7.248319977805057
],
[
4.60854058001483... | [
[
6.008378645137645,
0,
-1.478707222926592
],
[
-3.927880096096257e-16,
6.414715,
3.927880096096257e-16
],
[
0,
0,
11.14313386
]
] | [
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59,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.03004 | 1.7624 | 0.05276 | 13 | 13 | [
"Br",
"O",
"Pr"
] |
mp-1209214 | mp-1209214 | RbHg5Cl11 | # generated using pymatgen
data_RbHg5Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67953430
_cell_length_b 9.67953430
_cell_length_c 6.72294095
_cell_angle_alpha 71.46434399
_cell_angle_beta 71.46434399
_cell_angle_gamma 99.97559138
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbHg5Cl11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44692800
_cell_length_b 14.82725600
_cell_length_c 6.72294095
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.63223275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
4.314055859038074,
0.1342080967895299,
1.9178144248929332
],
[
-1.7474877976120413,
8.605574189582565,
3.9477598375436918
],
[
-0.4647210717184127,
5.661193975997525,
7.773631426930775
],
[
3.0312891331444445,
3.078588310374571,
... | [
[
6.374195166371887,
0,
-2.137187637571436
],
[
-3.807627104945855,
8.739782286372096,
-1.6767723999919397
],
[
0,
0,
9.6795343
]
] | [
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80,
80,
80,
80,
80,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.166445 | 2.6342 | 0 | 12 | 12 | [
"Cl",
"Hg",
"Rb"
] |
mp-1113017 | mp-1113017 | Cs2LiInCl6 | # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42005895
_cell_length_b 7.42005895
_cell_length_c 7.42005895
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49354800
_cell_length_b 10.49354800
_cell_length_c 10.49354800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.141986516092696,
1.514613190739292,
3.7100294749999994
],
[
6.4259595482780885,
4.543839572217879,
11.130088425
],
[
4.283973032185392,
3.029226381478585,
7.42005895
],
[
0,
0,
0
],
[
3.1889638213206126,
4.577803258407016,
5.52344736202... | [
[
6.4259595482780885,
0,
3.7100294749999994
],
[
2.1419865160926963,
6.058452762957173,
3.7100294750000007
],
[
0,
0,
7.4200589500000005
]
] | [
55,
55,
3,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.002177 | 2.9261 | 0.013287 | 225 | 225 | [
"Cl",
"Cs",
"In",
"Li"
] |
mp-7506 | mp-7506 | Cr5Si3 | # generated using pymatgen
data_Cr5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82090647
_cell_length_b 6.82090647
_cell_length_c 6.82090647
_cell_angle_alpha 96.46841538
_cell_angle_beta 96.46841538
_cell_angle_gamma 140.77684756
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08663801
_cell_length_b 9.08663801
_cell_length_c 4.57876400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1565741678152985,
3.212611675784602,
4.178865757709298
],
[
4.313148336219873,
3.212611675784601,
4.947278280628561
],
[
3.986246197706905,
1.956133548491837,
2.454286288184967
],
[
5.813159968365553,
5.4512687202682875,
4.147894372201932
],
[
... | [
[
4.31314833680915,
0,
1.5368250458385277
],
[
2.1565741672260215,
6.425223351569202,
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],
[
0,
0,
6.82090647
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.280653 | 0 | 0.042854 | 140 | 140 | [
"Cr",
"Si"
] |
mp-865461 | mp-865461 | LuZrCo2 | # generated using pymatgen
data_LuZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57521846
_cell_length_b 4.57521846
_cell_length_c 4.57521846
_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_LuZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47033600
_cell_length_b 6.47033600
_cell_length_c 6.47033600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6415036094823447,
1.8678251147937082,
4.57521846
],
[
3.962255414223517,
2.8017376721905616,
6.86282769
],
[
1.3207518047411722,
0.9339125573968534,
2.2876092299999993
]
] | [
[
3.962255414223518,
0,
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],
[
1.3207518047411715,
3.7356502295874154,
2.28760923
],
[
0,
0,
4.575218459999999
]
] | [
71,
40,
27,
27
] | [
1,
1,
1
] | -0.294596 | 0 | 0 | 225 | 225 | [
"Co",
"Lu",
"Zr"
] |
mp-1218278 | mp-1218278 | SrIBr | # generated using pymatgen
data_SrIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13191400
_cell_length_b 8.16910600
_cell_length_c 11.03085200
_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_SrIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13191400
_cell_length_b 8.16910600
_cell_length_c 11.03085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8489355,
2.288419832886,
6.3857602228
],
[
3.8489354999999996,
6.372972832886,
10.1605177772
],
[
1.2829784999999996,
5.880686167113999,
4.6450917772
],
[
1.2829785,
1.796133167114,
0.8703342228000002
],
[
3.8489355,
2.9993689589599994,
... | [
[
5.131914,
0,
3.142391026799745e-16
],
[
-5.002134757397718e-16,
8.169106,
5.002134757397718e-16
],
[
0,
0,
11.030852
]
] | [
38,
38,
38,
38,
53,
53,
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.195426 | 3.9499 | 0.038226 | 62 | 62 | [
"Br",
"I",
"Sr"
] |
mp-567836 | mp-567836 | K2NaBP2 | # generated using pymatgen
data_K2NaBP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79609244
_cell_length_b 6.79609244
_cell_length_c 12.13978768
_cell_angle_alpha 61.51882992
_cell_angle_beta 61.51882992
_cell_angle_gamma 43.35751735
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2NaBP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63080399
_cell_length_b 5.02098400
_cell_length_c 12.13978768
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.87497241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.872944530564384,
5.398311569141995,
3.6277346302837157
],
[
1.4404113499204017,
1.4981079689459598,
4.739537395639049
],
[
0.43684860819953175,
0.9168769620963739,
8.904825816063456
],
[
5.869381788843513,
4.817080562292407,
7.793023050708123
],
[
... | [
[
4.881303740883547,
0,
1.176075716954625
],
[
2.428489397880367,
6.315188531238368,
0.6385182161248006
],
[
0,
0,
10.717966513267747
]
] | [
19,
19,
19,
19,
11,
11,
5,
5,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.391836 | 1.7944 | 0 | 12 | 12 | [
"B",
"K",
"Na",
"P"
] |
mp-1516901 | mp-1516901 | SrEuBiSbO6 | # generated using pymatgen
data_SrEuBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92204332
_cell_length_b 6.11626807
_cell_length_c 8.49412596
_cell_angle_alpha 90.02462963
_cell_angle_beta 90.26284355
_cell_angle_gamma 90.08631279
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuBiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92204332
_cell_length_b 6.11626807
_cell_length_c 8.49412596
_cell_angle_alpha 90.02462963
_cell_angle_beta 90.26284355
_cell_angle_gamma 90.08631279
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8842734501863245,
3.384156196124331,
6.366307397474656
],
[
3.0469335154541843,
2.732104350412663,
2.103280559432398
],
[
0.09868277543332346,
0.3353581131977403,
6.360819924373484
],
[
5.8325241902071845,
5.780902433339253,
2.108768032533569
],
[
... | [
[
5.921981005343381,
0,
-0.02716719177291076
],
[
0.009225960297127866,
6.116260546536994,
0.002629188679964535
],
[
0,
0,
8.49412596
]
] | [
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38,
63,
63,
83,
83,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.47108 | 0 | 0.015932 | 2 | 2 | [
"Bi",
"Eu",
"O",
"Sb",
"Sr"
] |
mp-1103255 | mp-1103255 | UB4W | # generated using pymatgen
data_UB4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95970721
_cell_length_b 5.95970721
_cell_length_c 3.64827500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.82289638
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UB4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35283200
_cell_length_b 9.38127399
_cell_length_c 3.64827500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB... | [
[
-2.477027103872732e-16,
4.0452922517697925,
0.7984312516987576
],
[
3.648275,
1.7418151643050335,
3.7373736499465755
],
[
1.8241375,
0.37167118668998966,
2.19632198397256
],
[
1.8241374999999997,
5.415436229384836,
2.3394829176727736
],
[
1.82413... | [
[
3.648275,
0,
2.233924150579655e-16
],
[
-3.543581286708972e-16,
5.787107416074825,
-1.4239023083546667
],
[
0,
0,
5.95970721
]
] | [
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74
] | [
1,
1,
1
] | -0.503432 | 0 | 0 | 65 | 65 | [
"B",
"U",
"W"
] |
mp-12728 | mp-12728 | EuTmCuS3 | # generated using pymatgen
data_EuTmCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69374767
_cell_length_b 6.69374767
_cell_length_c 10.07571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.28043564
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_EuTmCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88278200
_cell_length_b 12.81206601
_cell_length_c 10.07571100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.110935469425912e-15,
3.1894869603450076,
7.5567832500000005
],
[
1.9413910013236793,
3.216546043754321,
2.518927750000001
],
[
0,
0,
5.0378555
],
[
0,
0,
0
],
[
-1.7502993927084961e-15,
6.074969218447475,
2.518927750000001
],
[
... | [
[
3.8827820026473603,
0,
1.099902623354307e-15
],
[
-1.941391001323682,
6.406033004099328,
4.0987383291827766e-16
],
[
0,
0,
10.075711
]
] | [
63,
63,
69,
69,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.923009 | 0.2358 | 0 | 63 | 63 | [
"Cu",
"Eu",
"S",
"Tm"
] |
mvc-11653 | mvc-11653 | CrSe2 | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15031234
_cell_length_b 7.13765511
_cell_length_c 7.17995017
_cell_angle_alpha 59.66441788
_cell_angle_beta 59.72182684
_cell_angle_gamma 59.90728791
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10207226
_cell_length_b 10.10207226
_cell_length_c 10.10207226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.15307535695399,
2.928015679435715,
3.5583798454067423
],
[
5.174673700589344,
5.8013824156431255,
5.303023276740014
],
[
4.144743899929784,
2.9169623640178566,
7.0859057004431545
],
[
7.218352094605429,
2.917923775216563,
5.286424965637079
],
[
... | [
[
6.196886181916017,
0,
3.5113227904157363
],
[
2.0791046955243737,
5.826734537616294,
3.55248358652247
],
[
0,
0,
7.13765511
]
] | [
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.743947 | 0 | 0.024611 | 216 | 216 | [
"Cr",
"Se"
] |
mp-11547 | mp-11547 | YTlPd | # generated using pymatgen
data_YTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89349012
_cell_length_b 7.89349012
_cell_length_c 3.79249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89349012
_cell_length_b 7.89349012
_cell_length_c 3.79249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.896248,
1.3377357412350207e-16,
4.72716653467428
],
[
1.8962480000000015,
4.093846266520315,
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],
[
1.896248000000001,
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1.583161839564645
],
[
3.792496,
2.3493833591599346e-16,
2.1144134114641604
],
[
3.79249600... | [
[
3.792496,
0,
2.32223404358957e-16
],
[
2.6171953589547353e-15,
6.835962900935455,
-3.94674494307614
],
[
0,
0,
7.89349012
]
] | [
39,
39,
39,
81,
81,
81,
46,
46,
46
] | [
1,
1,
1
] | -0.666692 | 0 | 0 | 189 | 189 | [
"Y",
"Tl",
"Pd"
] |
mp-1217604 | mp-1217604 | TbEu4S5 | # generated using pymatgen
data_TbEu4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.74122681
_cell_length_b 14.74122681
_cell_length_c 14.74122681
_cell_angle_alpha 164.05071881
_cell_angle_beta 164.05071881
_cell_angle_gamma 22.62973814
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TbEu4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09024200
_cell_length_b 4.09024200
_cell_length_c 28.90942601
_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
],
[
1.5907445780094682,
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11.355200800048493
],
[
3.178860226539163,
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],
[
0.7923323410942107,
0.8080375405547949,
5.655900361298435
],
[
2.3804479896239057,
2.4276319912651374,
... | [
[
4.050687603709647,
0,
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],
[
-0.07949503607627266,
4.049907480727721,
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],
[
0,
0,
14.741226810000002
]
] | [
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63,
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63,
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16,
16,
16,
16
] | [
1,
1,
1
] | -2.35457 | 0 | 0.009022 | 139 | 139 | [
"Eu",
"S",
"Tb"
] |
mp-7660 | mp-7660 | BaRhF6 | # generated using pymatgen
data_BaRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02945750
_cell_length_b 5.02945750
_cell_length_c 5.02945834
_cell_angle_alpha 98.37501998
_cell_angle_beta 98.37501998
_cell_angle_gamma 98.37502098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61311629
_cell_length_b 7.61311629
_cell_length_c 7.33351121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0637652843086616,
2.4514900843493868,
1.7821800938919017
],
[
0,
0,
0
],
[
1.1526789517754856,
1.3692356597918318,
4.252793659602712
],
[
0.6032721746512345,
4.544709601811617,
0.5209604124713092
],
[
3.5242583939660888,
0.3582705668871569,... | [
[
4.975823006840117,
0,
-0.7325490761080982
],
[
-0.8482924382227938,
4.9029801686987735,
-0.7325490761080982
],
[
0,
0,
5.02945834
]
] | [
56,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.789288 | 0 | 0 | 166 | 166 | [
"Ba",
"F",
"Rh"
] |
mp-1071541 | mp-1071541 | YbBr2 | # generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82325300
_cell_length_b 6.82325300
_cell_length_c 4.35459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82325300
_cell_length_b 6.82325300
_cell_length_c 4.35459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.177298,
3.4116265,
3.4116265
],
[
0,
0,
0
],
[
2.1772979999999995,
5.473176868408,
1.3500761315920007
],
[
2.177298,
1.3500761315920002,
5.473176868408
],
[
4.354596,
2.0615503684079997,
2.061550368408
],
[
4.354596,
4.76170... | [
[
4.354596,
0,
2.666421026489934e-16
],
[
-4.1780374731112877e-16,
6.823253,
4.1780374731112877e-16
],
[
0,
0,
6.823253
]
] | [
70,
70,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.45692 | 4.8283 | 0.000364 | 136 | 136 | [
"Br",
"Yb"
] |
mp-9705 | mp-9705 | Ba4Na(BN2)3 | # generated using pymatgen
data_Ba4Na(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92069306
_cell_length_b 6.92069306
_cell_length_c 6.92069306
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba4Na(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99132800
_cell_length_b 7.99132800
_cell_length_c 7.99132800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.893668994185921,
2.825361110491828,
-3.460346530767105
],
[
3.2624459961239465,
5.650722220983656,
-1.1534488438447363
],
[
1.6312229980619732,
2.825361110491828,
1.1534488430776317
],
[
-8.881784197001252e-16,
5.650722220983656,
-3.46034653
],
[
... | [
[
6.524891992247895,
0,
-2.306897687689473
],
[
-3.2624459961239483,
5.650722220983656,
-2.3068976861552635
],
[
0,
0,
6.92069306
]
] | [
56,
56,
56,
56,
11,
5,
5,
5,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.125909 | 2.4682 | 0 | 229 | 229 | [
"B",
"Ba",
"N",
"Na"
] |
mp-1220575 | mp-1220575 | Nb3SnGeMo3 | # generated using pymatgen
data_Nb3SnGeMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14972238
_cell_length_b 5.14972238
_cell_length_c 5.14972225
_cell_angle_alpha 89.89203027
_cell_angle_beta 89.89203027
_cell_angle_gamma 89.89202963
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb3SnGeMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27594197
_cell_length_b 7.27594197
_cell_length_c 8.93637325
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.014287064337445832,
3.8340010700909946,
2.576867258407057
],
[
2.5696378182473554,
0.007075693470871372,
3.838870172553969
],
[
3.8388410406254656,
2.569619964242588,
0.019142912174922342
],
[
0.005334818871894979,
0.00532479406760007,
0.00534488124016... | [
[
5.149713236500223,
0,
0.009704271598973547
],
[
0.009686059336414463,
5.149704127271792,
0.009704271598973547
],
[
0,
0,
5.14972225
]
] | [
41,
41,
41,
50,
32,
42,
42,
42
] | [
1,
1,
1
] | -0.191547 | 0 | 0.013144 | 146 | 146 | [
"Ge",
"Mo",
"Nb",
"Sn"
] |
mp-1187019 | mp-1187019 | Se3Br | # generated using pymatgen
data_Se3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89786884
_cell_length_b 8.89786884
_cell_length_c 8.89786884
_cell_angle_alpha 155.32452532
_cell_angle_beta 155.32452532
_cell_angle_gamma 35.17722921
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Se3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80248400
_cell_length_b 3.80248400
_cell_length_c 16.96380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7953821244295228,
2.782809333680537,
3.6364429780942356
],
[
2.741571261062684,
0.9276031112268458,
3.6364429780702485
],
[
1.7684766927461033,
1.8552062224536912,
-0.8124914419177575
],
[
0,
0,
0
]
] | [
[
3.7146658293792627,
0,
-0.8124914419417444
],
[
-0.17771244388705715,
3.7104124449073823,
-0.8124914418937703
],
[
0,
0,
8.89786884
]
] | [
34,
34,
34,
35
] | [
1,
1,
1
] | -0.207464 | 0 | 0.001964 | 139 | 139 | [
"Br",
"Se"
] |
mp-9457 | mp-9457 | Ca3ReO6 | # generated using pymatgen
data_Ca3ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85850300
_cell_length_b 5.57459100
_cell_length_c 9.80476101
_cell_angle_alpha 55.42006871
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57459100
_cell_length_b 5.85850300
_cell_length_c 9.80476101
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.57993129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.69810003712628,
3.272635936339,
6.004768529589975
],
[
0.08919338965706716,
0.34338443633899995,
6.107547589131701
],
[
-1.7936492366862914e-16,
2.9292515,
8.072611007535826
],
[
2.7872934267833473,
0,
4.0397051111858495
],
[
5.485393463909627,... | [
[
5.574586853566695,
0,
0.006799214835872749
],
[
-3.587298473372583e-16,
5.858503,
3.587298473372583e-16
],
[
0,
0,
8.072611007535826
]
] | [
20,
20,
20,
20,
20,
20,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.923731 | 0 | 0 | 14 | 14 | [
"Ca",
"O",
"Re"
] |
mp-13871 | mp-13871 | P2Pt5 | # generated using pymatgen
data_P2Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12145539
_cell_length_b 6.12145539
_cell_length_c 7.52653613
_cell_angle_alpha 81.51940400
_cell_angle_beta 81.51940400
_cell_angle_gamma 52.85872552
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_P2Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96332799
_cell_length_b 5.44924800
_cell_length_c 7.52653613
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.47904709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5141610699837156,
3.6881465159861833,
1.0734280319092326
],
[
2.2104629277255428,
1.7186702532556801,
1.7870817117711237
],
[
3.2387850676929757,
1.7186702532556801,
5.550349776771124
],
[
0.5141610699837176,
3.6881465159861833,
4.8366960969092325
]... | [
[
5.449247995418518,
0,
3.3367020576747096e-16
],
[
-2.7246239977092586,
5.406816769241862,
-0.9027583213196435
],
[
0,
0,
7.52653613
]
] | [
15,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.377189 | 0 | 0 | 15 | 15 | [
"P",
"Pt"
] |
mp-1522178 | mp-1522178 | NaSrYWO6 | # generated using pymatgen
data_NaSrYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90012492
_cell_length_b 5.90012492
_cell_length_c 5.90012492
_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_NaSrYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34403668
_cell_length_b 8.34403668
_cell_length_c 8.34403668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7032193554072086,
1.2043579560566167,
2.9500624599999985
],
[
5.109658066221627,
3.6130738681698547,
8.850187379999998
],
[
3.406438710814417,
2.4087159121132364,
5.900124919999998
],
[
0,
0,
0
],
[
2.4980592672264454,
3.693358441016273,
... | [
[
5.109658066221629,
0,
2.9500624599999994
],
[
1.7032193554072084,
4.817431824226473,
2.95006246
],
[
0,
0,
5.900124919999999
]
] | [
11,
38,
39,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.900222 | 2.8804 | 0.041653 | 216 | 216 | [
"Na",
"O",
"Sr",
"W",
"Y"
] |
mp-3035 | mp-3035 | Ce(FeSi)2 | # generated using pymatgen
data_Ce(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54100667
_cell_length_b 5.54100667
_cell_length_c 5.54100667
_cell_angle_alpha 137.55528150
_cell_angle_beta 137.55528150
_cell_angle_gamma 61.58479276
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01156000
_cell_length_b 4.01156000
_cell_length_c 9.51975800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.66365502900313,
0.9241863385253468,
1.3183652489695925
],
[
0.5119521543189925,
2.7725590155760416,
1.3183652494217848
],
[
2.0195051589834208,
2.350919330723299,
-0.3404319619216819
],
[
1.156102024338702,
1.345826023378089,
... | [
[
3.7395064663451985,
0,
-1.4521380862565039
],
[
-0.5638992830230763,
3.6967453541013886,
-1.4521380853521189
],
[
0,
0,
5.54100667
]
] | [
58,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.629229 | 0 | 0 | 139 | 139 | [
"Ce",
"Fe",
"Si"
] |
mp-22231 | mp-22231 | UTe3 | # generated using pymatgen
data_UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69902559
_cell_length_b 12.69902559
_cell_length_c 4.44745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.20931611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36463000
_cell_length_b 25.02021200
_cell_length_c 4.44745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.5856821431779364,
3.3355935,
7.855873086316143
],
[
0.7140165672512997,
1.1118645,
4.093095150942171
],
[
1.272895705331602,
1.1118645,
7.296866036603032
],
[
3.984784477178688,
1.1118645,
10.143724521356086
],
[
3.0268030050976344,
3.33559... | [
[
4.299698710429234,
0,
-0.7500573527416874
],
[
1.7027398488592252e-15,
4.447458,
2.7232826020211444e-16
],
[
0,
0,
12.69902559
]
] | [
92,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.842681 | 0 | 0 | 63 | 63 | [
"Te",
"U"
] |
mp-3291 | mp-3291 | AgTe4Au | # generated using pymatgen
data_AgTe4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57816800
_cell_length_b 9.06789900
_cell_length_c 10.27568270
_cell_angle_alpha 56.06524685
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgTe4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06789900
_cell_length_b 4.57816800
_cell_length_c 10.27568270
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.93475315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1975755780159996,
6.334454741490529,
-0.18700887538743308
],
[
2.3805924219839993,
2.1114849138301746,
6.039850773966314
],
[
1.8291566645519994,
2.2082669363404954,
3.2998453149738283
],
[
1.8291566645519997,
2.0147028913198564,
-0.37342436568438786
... | [
[
4.578168,
0,
2.8033193935794197e-16
],
[
-5.171646482340101e-16,
8.445939655320705,
-3.3004387000643063
],
[
0,
0,
9.153280598643187
]
] | [
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
79,
79
] | [
1,
1,
1
] | -0.355641 | 0 | 0 | 13 | 13 | [
"Ag",
"Au",
"Te"
] |
mp-19786 | mp-19786 | UCoAs2 | # generated using pymatgen
data_UCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99148700
_cell_length_b 3.99148700
_cell_length_c 8.91845500
_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_UCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99148700
_cell_length_b 3.99148700
_cell_length_c 8.91845500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2220404445970678e-16,
1.9957435,
6.66403010819
],
[
1.9957435,
0,
2.2544248918100003
],
[
0,
0,
4.4592275
],
[
1.9957434999999997,
1.9957435,
4.4592275
],
[
-1.2220404445970678e-16,
1.9957435,
3.06447032255
],
[
1.9957435,
... | [
[
3.991487,
0,
2.4440808891941356e-16
],
[
-2.4440808891941356e-16,
3.991487,
2.4440808891941356e-16
],
[
0,
0,
8.918455
]
] | [
92,
92,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.552318 | 0 | 0 | 129 | 129 | [
"As",
"Co",
"U"
] |
mp-1112535 | mp-1112535 | Cs2NaSbF6 | # generated using pymatgen
data_Cs2NaSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55068955
_cell_length_b 6.55068955
_cell_length_c 6.55068955
_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_Cs2NaSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26407400
_cell_length_b 9.26407400
_cell_length_c 9.26407400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8910211875350849,
1.337153905073497,
3.2753447750000015
],
[
5.673063562605254,
4.011461715220488,
9.826034325
],
[
3.7820423750701693,
2.6743078101469924,
6.550689550000001
],
[
0,
0,
0
],
[
2.7995471889168155,
4.063765827371343,
4.848... | [
[
5.673063562605254,
0,
3.2753447749999998
],
[
1.8910211875350842,
5.348615620293984,
3.2753447750000007
],
[
0,
0,
6.55068955
]
] | [
55,
55,
11,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.891627 | 4.2585 | 0.032346 | 225 | 225 | [
"Cs",
"F",
"Na",
"Sb"
] |
mp-1866 | mp-1866 | KO2 | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39708482
_cell_length_b 4.39708482
_cell_length_c 4.39708482
_cell_angle_alpha 126.41073804
_cell_angle_beta 126.41073804
_cell_angle_gamma 79.21410741
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96435800
_cell_length_b 3.96435800
_cell_length_c 6.77533401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | [
[
0,
0,
0
],
[
1.58155676907652,
2.052810755933779,
-1.2654054260484935
],
[
1.0546172222902077,
1.3688598598799955,
2.088273458233875
]
] | [
[
3.538697213826848,
0,
-1.787108393775439
],
[
-0.9025232224601211,
3.4216706158137757,
-1.7871083940391803
],
[
0,
0,
4.39708482
]
] | [
19,
8,
8
] | [
1,
1,
1
] | -0.987157 | 0 | 0 | 139 | 139 | [
"K",
"O"
] |
mp-8754 | mp-8754 | NaLiTe | # generated using pymatgen
data_NaLiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60744000
_cell_length_b 7.73508700
_cell_length_c 8.36928700
_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_NaLiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60744000
_cell_length_b 7.73508700
_cell_length_c 8.36928700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.45558,
3.748786709289,
2.6385014196200003
],
[
1.15186,
0.11875679071100001,
6.82314491962
],
[
3.45558,
7.616330209289001,
1.5461420803800006
],
[
1.1518599999999999,
3.9863002907109997,
5.73078558038
],
[
1.1518599999999999,
4.96818449940... | [
[
4.60744,
0,
2.8212433241317407e-16
],
[
-4.736374767838152e-16,
7.735087,
4.736374767838152e-16
],
[
0,
0,
8.369287
]
] | [
11,
11,
11,
11,
3,
3,
3,
3,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.135651 | 2.2809 | 0 | 62 | 62 | [
"Na",
"Li",
"Te"
] |
mp-34459 | mp-34459 | Ba(NdS2)2 | # generated using pymatgen
data_Ba(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67853872
_cell_length_b 7.67853872
_cell_length_c 7.67853872
_cell_angle_alpha 109.46163183
_cell_angle_beta 109.46163183
_cell_angle_gamma 109.49039995
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86746200
_cell_length_b 8.86746200
_cell_length_c 8.86431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.715255321861396,
1.5672823079889597,
3.8392693601253143
],
[
0,
0,
0
],
[
5.856910391010525,
0.7836411539944801,
1.2624034200414123
],
[
-0.011844186786993508,
4.679673013873453,
3.856016596644141
],
[
-1.3310564154239972,
3.918205769972400... | [
[
7.239823979995315,
0,
-2.5583013124974525
],
[
-3.6186266725450453,
6.269129231955841,
-2.561936094503837
],
[
0,
0,
7.67853872
]
] | [
56,
56,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.323906 | 1.9351 | 0.052322 | 122 | 122 | [
"Ba",
"Nd",
"S"
] |
mp-1516495 | mp-1516495 | Eu2ZrNbO6 | # generated using pymatgen
data_Eu2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84926810
_cell_length_b 5.84926810
_cell_length_c 5.84926810
_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_Eu2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27211428
_cell_length_b 8.27211428
_cell_length_c 8.27211428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.065614768145935,
3.5819305534347126,
8.77390215
],
[
1.6885382560486448,
1.1939768511449036,
2.924634049999999
],
[
3.3770765120972905,
2.387953702289809,
5.8492681
],
[
0,
0,
0
],
[
2.519504674442635,
3.6007434258102395,
4.363910106041... | [
[
5.065614768145936,
0,
2.9246340499999994
],
[
1.6885382560486442,
4.775907404579616,
2.92463405
],
[
0,
0,
5.849268099999999
]
] | [
63,
63,
40,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.316494 | 0 | 0.074597 | 225 | 225 | [
"Eu",
"Nb",
"O",
"Zr"
] |
mp-554381 | mp-554381 | Ca2VBiO6 | # generated using pymatgen
data_Ca2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53600562
_cell_length_b 7.53600562
_cell_length_c 5.60718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.49353902
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01863600
_cell_length_b 12.07599800
_cell_length_c 5.60718200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3543363115519993,
0.6559683114198109,
2.101188351880161
],
[
4.157927311552,
6.569943909551889,
3.2952908533533782
],
[
4.157927311552,
2.200962281122433,
0.03243382093063952
],
[
1.3543363115519995,
5.024949939849267,
5.364045384302901
],
[
3.... | [
[
5.607182,
0,
3.433408744268327e-16
],
[
-4.424595136166367e-16,
7.2259122209717,
-2.139526414766461
],
[
0,
0,
7.53600562
]
] | [
20,
20,
20,
20,
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.747112 | 3.0714 | 0 | 36 | 36 | [
"Bi",
"Ca",
"O",
"V"
] |
mp-11538 | mp-11538 | TbAlNi | # generated using pymatgen
data_TbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06994304
_cell_length_b 7.06994304
_cell_length_c 3.81446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06994304
_cell_length_b 7.06994304
_cell_length_c 3.81446300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9072315000000013,
3.5674391389849354,
2.059661202538464
],
[
1.9072315000000024,
6.122750829370028,
-0.5843529606386599
],
[
1.9072315000000009,
2.5553116903850936,
-1.4753101590068844
],
[
3.8144630000000004,
1.4387668491411758,
0.8306721273226184
]... | [
[
3.814463,
0,
2.335684951708005e-16
],
[
2.344137217665511e-15,
6.122750829370028,
-3.5349724785535406
],
[
0,
0,
7.06994304
]
] | [
65,
65,
65,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.591131 | 0 | 0 | 189 | 189 | [
"Al",
"Ni",
"Tb"
] |
mp-1189017 | mp-1189017 | Gd5(AlCo)2 | # generated using pymatgen
data_Gd5(AlCo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10530200
_cell_length_b 14.18934900
_cell_length_c 4.16086100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd5(AlCo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16086100
_cell_length_b 7.10530200
_cell_length_c 14.18934900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0804304999999994,
6.021878445738,
1.2688541556270005
],
[
2.0804305,
1.083423554262,
12.920494844372998
],
[
2.0804304999999994,
2.4692274457380003,
5.825820344373001
],
[
2.0804304999999994,
4.636074554262,
8.363528655626999
],
[
4.160861,
... | [
[
4.160861,
0,
2.5477925526735276e-16
],
[
-4.3507426756376437e-16,
7.105302,
4.3507426756376437e-16
],
[
0,
0,
14.189349
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
13,
13,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.314787 | 0 | 0 | 55 | 55 | [
"Al",
"Co",
"Gd"
] |
mvc-7100 | mvc-7100 | Zn2AgWO6 | # generated using pymatgen
data_Zn2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293400
_cell_length_b 5.54083435
_cell_length_c 5.68665603
_cell_angle_alpha 114.91773899
_cell_angle_beta 115.50562037
_cell_angle_gamma 90.02036072
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12293400
_cell_length_b 5.54083435
_cell_length_c 5.68665603
_cell_angle_alpha 114.91773899
_cell_angle_beta 115.50562037
_cell_angle_gamma 90.02036072
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9588628424861074,
0.9403717139124517,
0.6612638170865416
],
[
0.5367709714071566,
3.2868301308781644,
0.5168002556354775
],
[
1.8255695471138864,
2.552858173231186,
-2.2494375636793094
],
[
-0.000035385776204601686,
0.08377303880328194,
-0.014965954377... | [
[
4.623668474585171,
0,
-2.205933499787163
],
[
-1.1159361459247235,
4.899581167579948,
-2.334445586141282
],
[
0,
0,
5.68665603
]
] | [
30,
30,
47,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.601093 | 0.1432 | 0.079208 | 1 | 1 | [
"Ag",
"O",
"W",
"Zn"
] |
mp-1079135 | mp-1079135 | Nd2CdGe2 | # generated using pymatgen
data_Nd2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51202000
_cell_length_b 7.51202000
_cell_length_c 4.35938600
_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_Nd2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51202000
_cell_length_b 7.51202000
_cell_length_c 4.35938600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1796929999999994,
5.104094573139999,
1.3480845731400004
],
[
2.179693,
2.40792542686,
6.163935426860001
],
[
2.179693,
1.34808457314,
2.4079254268600003
],
[
2.1796929999999994,
6.163935426860001,
5.10409457314
],
[
-2.2998928120327246e-16,
... | [
[
4.359386,
0,
2.6693540555738914e-16
],
[
-4.59978562406545e-16,
7.51202,
4.59978562406545e-16
],
[
0,
0,
7.51202
]
] | [
60,
60,
60,
60,
48,
48,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.727573 | 0 | 0 | 127 | 127 | [
"Cd",
"Ge",
"Nd"
] |
mp-1186242 | mp-1186242 | Nd2HgPb | # generated using pymatgen
data_Nd2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49182967
_cell_length_b 5.49182967
_cell_length_c 5.49182967
_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_Nd2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76662000
_cell_length_b 7.76662000
_cell_length_c 7.76662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.756064007477111,
3.3630451114443303,
8.237744504999998
],
[
1.5853546691590363,
1.1210150371481087,
2.7459148349999976
],
[
3.1707093383180736,
2.2420300742962196,
5.491829669999998
],
[
0,
0,
0
]
] | [
[
4.756064007477111,
0,
2.7459148349999998
],
[
1.5853546691590368,
4.484060148592441,
2.745914835
],
[
0,
0,
5.4918296699999996
]
] | [
60,
60,
80,
82
] | [
1,
1,
1
] | -0.511548 | 0 | 0.011401 | 225 | 225 | [
"Hg",
"Nd",
"Pb"
] |
mp-1226192 | mp-1226192 | Cs2Mn3S4 | # generated using pymatgen
data_Cs2Mn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62955074
_cell_length_b 7.62955074
_cell_length_c 5.98650600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.75803107
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2Mn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99185200
_cell_length_b 14.03345601
_cell_length_c 5.98650600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.510730500398001,
2.755286463397556,
2.6383532038331845
],
[
1.475775499602,
3.2957751372986915e-18,
3.81477537
],
[
2.993253000000001,
2.7552864633975562,
-1.1764221661668155
],
[
2.993253,
0,
1.8328388527441062e-16
],
[
1.0548803510341018e-15,... | [
[
5.986506,
0,
3.6656777054882125e-16
],
[
2.1097607020682036e-15,
5.5105729267951125,
-2.352844332333632
],
[
0,
0,
7.62955074
]
] | [
55,
55,
25,
25,
25,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.986509 | 0.0734 | 0.033946 | 21 | 21 | [
"Cs",
"Mn",
"S"
] |
mp-1187087 | mp-1187087 | Sr2LiCd | # generated using pymatgen
data_Sr2LiCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81408510
_cell_length_b 5.81408510
_cell_length_c 5.81408510
_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_Sr2LiCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22235800
_cell_length_b 8.22235800
_cell_length_c 8.22235800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.035145396364588,
3.560385454029626,
8.72112765
],
[
1.6783817987881962,
1.1867951513432091,
2.907042549999999
],
[
0,
0,
0
],
[
3.356763597576392,
2.3735903026864174,
5.8140851
]
] | [
[
5.035145396364588,
0,
2.9070425500000003
],
[
1.678381798788196,
4.747180605372835,
2.90704255
],
[
0,
0,
5.814085099999999
]
] | [
38,
38,
3,
48
] | [
1,
1,
1
] | -0.16553 | 0 | 0.003749 | 225 | 225 | [
"Cd",
"Li",
"Sr"
] |
mp-1212871 | mp-1212871 | Er(GaCo)6 | # generated using pymatgen
data_Er(GaCo)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04505100
_cell_length_b 6.46060227
_cell_length_c 6.46060227
_cell_angle_alpha 83.84341323
_cell_angle_beta 67.01766266
_cell_angle_gamma 67.01766266
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er(GaCo)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04505100
_cell_length_b 8.18407000
_cell_length_c 8.63284400
_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
],
[
3.041993317943686,
3.8911688237575297,
5.7485716180039965
],
[
3.801050842564181,
2.0481595831299146,
3.9588110662674674
],
[
4.982018076585705,
4.819343309872273,
7.634842766017346
],
[
1.8610260839221642,
1.1199850970151732,
... | [
[
4.644601112919262,
0,
1.9698274275860153
],
[
2.1984430475886048,
5.939328406887444,
1.2769525961359434
],
[
0,
0,
6.4606026605495055
]
] | [
68,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.335295 | 0 | 0.007641 | 71 | 71 | [
"Co",
"Er",
"Ga"
] |
mp-1206530 | mp-1206530 | ZrNiF6 | # generated using pymatgen
data_ZrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73532755
_cell_length_b 5.73532755
_cell_length_c 5.73532755
_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_ZrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11097801
_cell_length_b 8.11097801
_cell_length_c 8.11097801
_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
],
[
3.311292904883177,
2.341437667537796,
5.735327550000001
],
[
2.4871981944732813,
3.5068835836793992,
4.3079536413212995
],
[
4.135387615293074,
1.1759917513961935,
7.162701458678701
],
[
2.4871981944732813,
3.5068835836793992,
... | [
[
4.966939357324765,
0,
2.8676637749999996
],
[
1.6556464524415875,
4.682875335075592,
2.8676637749999996
],
[
0,
0,
5.73532755
]
] | [
40,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.403537 | 0 | 0 | 225 | 225 | [
"F",
"Ni",
"Zr"
] |
mp-3710 | mp-3710 | HoBRh3 | # generated using pymatgen
data_HoBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20117900
_cell_length_b 4.20117900
_cell_length_c 4.20117900
_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_HoBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20117900
_cell_length_b 4.20117900
_cell_length_c 4.20117900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1005895,
2.1005895,
2.1005895000000003
],
[
-1.2862401037487696e-16,
2.1005895,
2.1005895
],
[
2.1005895,
2.1005895,
2.572480207497539e-16
],
[
2.1005895,
0,
2.1005895
]
] | [
[
4.201179,
0,
2.572480207497539e-16
],
[
-2.572480207497539e-16,
4.201179,
2.572480207497539e-16
],
[
0,
0,
4.201179
]
] | [
67,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.805189 | 0 | 0 | 221 | 221 | [
"Ho",
"B",
"Rh"
] |
mp-1206716 | mp-1206716 | TbNiAs | # generated using pymatgen
data_TbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06116606
_cell_length_b 4.06116606
_cell_length_c 3.89494100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06116606
_cell_length_b 4.06116606
_cell_length_c 3.89494100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.947470500000001,
2.34471529292025,
4.3378381626321386e-8
],
[
3.8949410000000007,
1.1723576464601253,
2.030583051689191
],
[
0,
0,
0
]
] | [
[
3.894941,
0,
2.3849635142588955e-16
],
[
1.3465355367554703e-15,
3.5170729393803746,
-2.030582964932427
],
[
0,
0,
4.06116606
]
] | [
65,
28,
33
] | [
1,
1,
1
] | -1.053276 | 0 | 0 | 187 | 187 | [
"As",
"Ni",
"Tb"
] |
mp-1079249 | mp-1079249 | TbH3 | # generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70340318
_cell_length_b 3.70340318
_cell_length_c 6.67107000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998539
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70340318
_cell_length_b 3.70340318
_cell_length_c 6.67107000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.8517019989113808,
1.0690803327503142,
5.003302500000001
],
[
-6.551575577541293e-16,
2.1381606655006284,
1.6677675000000005
],
[
0,
0,
5.0033025
],
[
0,
0,
1.6677675
],
[
1.8517019989113808,
1.0690803327503142,
2.7065264807700014
],
... | [
[
3.7034039978227624,
0,
1.0490889701684946e-15
],
[
-1.8517019989113828,
3.2072409982509424,
2.2676804251695646e-16
],
[
0,
0,
6.67107
]
] | [
65,
65,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.720268 | 0 | 0.008298 | 194 | 194 | [
"H",
"Tb"
] |
mp-1189950 | mp-1189950 | LuSiPd2 | # generated using pymatgen
data_LuSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47194700
_cell_length_b 6.99325200
_cell_length_c 7.21262400
_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_LuSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47194700
_cell_length_b 6.99325200
_cell_length_c 7.21262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9533373364309998,
5.2449390000000005,
0.19322619696000046
],
[
0.7826361635689996,
5.2449390000000005,
3.7995381969600004
],
[
3.5186096635690003,
1.748313,
7.01939780304
],
[
4.689310836431,
1.748313,
3.4130858030400004
],
[
3.513515280912,
... | [
[
5.471947,
0,
3.350601189326981e-16
],
[
-4.282131838715413e-16,
6.993252,
4.282131838715413e-16
],
[
0,
0,
7.212624
]
] | [
71,
71,
71,
71,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.994297 | 0 | 0 | 62 | 62 | [
"Lu",
"Pd",
"Si"
] |
mp-8282 | mp-8282 | Ti2N | # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96013200
_cell_length_b 4.96013200
_cell_length_c 3.03461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96013200
_cell_length_b 4.96013200
_cell_length_c 3.03461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.5173054999999998,
1.006182616728,
3.953949383272
],
[
3.034611,
3.4862486167279996,
3.486248616728
],
[
1.5173054999999995,
3.953949383272,
1.0061826167280001
],
[
-9.024932838202629e-17,
1.473883383272,
1.4738833832720002
],
[
1.51730549999999... | [
[
3.034611,
0,
1.8581633239036744e-16
],
[
-3.0372048885741795e-16,
4.960132,
3.0372048885741795e-16
],
[
0,
0,
4.960132
]
] | [
22,
22,
22,
22,
7,
7
] | [
1,
1,
1
] | -1.43777 | 0 | 0 | 136 | 136 | [
"Ti",
"N"
] |
mp-867115 | mp-867115 | LiCd2Rh | # generated using pymatgen
data_LiCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60235015
_cell_length_b 4.60235015
_cell_length_c 4.60235015
_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_LiCd2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50870600
_cell_length_b 6.50870600
_cell_length_c 6.50870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.657168098007414,
1.878901580853602,
4.602350149999999
],
[
1.3285840490037066,
0.9394507904268008,
2.3011750749999997
],
[
3.985752147011121,
2.818352371280404,
6.903525224999999
],
[
0,
0,
0
]
] | [
[
3.9857521470111212,
0,
2.301175075
],
[
1.3285840490037064,
3.7578031617072067,
2.301175075
],
[
0,
0,
4.6023501499999995
]
] | [
3,
48,
48,
45
] | [
1,
1,
1
] | -0.266589 | 0 | 0 | 225 | 225 | [
"Cd",
"Li",
"Rh"
] |
mp-755263 | mp-755263 | CrS2 | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31776185
_cell_length_b 3.31776185
_cell_length_c 6.01972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31776185
_cell_length_b 3.31776185
_cell_length_c 6.01972800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.6588810009741486,
0.9577553339810536,
4.651154878656
],
[
6.913816925654665e-16,
1.9155106679621074,
1.3685731213439998
]
] | [
[
3.317762001948296,
0,
9.39845483758825e-16
],
[
-1.658881000974147,
2.873266001943161,
2.0315432149678505e-16
],
[
0,
0,
6.019728
]
] | [
24,
16,
16
] | [
1,
1,
1
] | -0.86982 | 0 | 0 | 164 | 164 | [
"Cr",
"S"
] |
mp-634381 | mp-634381 | V2Zn2O7 | # generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42301443
_cell_length_b 5.42301443
_cell_length_c 5.07936227
_cell_angle_alpha 81.79563751
_cell_angle_beta 81.79563751
_cell_angle_gamma 106.39637457
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2Zn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49730200
_cell_length_b 8.68455000
_cell_length_c 5.07936227
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.78139466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.2326303579113255,
3.863250553281932,
2.869632235190286
],
[
4.257404978363944,
1.2416967531270926,
0.2977227768898054
],
[
1.826951011552072,
3.4966591822613933,
0.29753242626281295
],
[
2.197823608900545,
1.6082881241476312,
2.8698225858172783
],
... | [
[
5.027376867887056,
0,
-0.7248468101148617
],
[
-1.0026022474344387,
5.1049473064090245,
-1.530812607805048
],
[
0,
0,
5.423014430000001
]
] | [
23,
23,
30,
30,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.139666 | 2.0493 | 0.030843 | 12 | 12 | [
"V",
"Zn",
"O"
] |
mp-1094651 | mp-1094651 | MgGa5 | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10644157
_cell_length_b 5.10644157
_cell_length_c 5.10102500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10644157
_cell_length_b 5.10644157
_cell_length_c 5.10102500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5505125,
0,
1.5617384846551568e-16
],
[
1.4300524040180713e-31,
2.4011844624721594e-16,
3.3879758948894696
],
[
5.101025000000001,
1.4882350134075404,
0.8592326933962338
],
[
5.101025000000001,
2.9340733564730366,
3.412453338343989
],
[
2.55051... | [
[
5.101025,
0,
3.1234769693103137e-16
],
[
1.6931111401927442e-15,
4.422308369880578,
-2.553221213370307
],
[
0,
0,
5.106441569999999
]
] | [
12,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.044063 | 0 | 0.028445 | 189 | 189 | [
"Ga",
"Mg"
] |
mp-30379 | mp-30379 | GaAu | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59269400
_cell_length_b 6.38795300
_cell_length_c 6.45392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59269400
_cell_length_b 6.38795300
_cell_length_c 6.45392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | [
[
2.6945205,
2.022758093356,
6.000592994557
],
[
2.6945204999999994,
5.2167345933560005,
3.6802915054430003
],
[
0.8981734999999998,
1.1712184066440001,
2.773631494557
],
[
0.8981734999999997,
4.365194906644,
0.4533300054430003
],
[
0.8981735,
... | [
[
3.592694,
0,
2.1998906037079504e-16
],
[
-3.9114930972768663e-16,
6.387953,
3.9114930972768663e-16
],
[
0,
0,
6.453923
]
] | [
31,
31,
31,
31,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.229468 | 0 | 0 | 62 | 62 | [
"Au",
"Ga"
] |
mp-1025567 | mp-1025567 | NbCl2O | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32490311
_cell_length_b 7.32490311
_cell_length_c 6.76833142
_cell_angle_alpha 76.25426489
_cell_angle_beta 76.25426489
_cell_angle_gamma 31.40836825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.10295800
_cell_length_b 3.96527400
_cell_length_c 6.76833142
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.28983877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5275889991151286,
1.8372638736612017,
-1.476645955085128
],
[
3.328054063153788,
4.721652128085216,
5.13858795643888
],
[
0.4777175615088756,
0.4133428864300595,
1.5647413005320743
],
[
2.9573529697024443,
6.145573115316358,
3.0589498120997383
],
[... | [
[
3.8172581843132436,
0,
-1.0732836777903563
],
[
-0.45218471642767516,
6.558916001746418,
-1.6082475167781904
],
[
0,
0,
7.32490311
]
] | [
41,
41,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.235419 | 0.9322 | 0 | 5 | 5 | [
"Cl",
"Nb",
"O"
] |
mp-626114 | mp-626114 | U3(HO5)2 | # generated using pymatgen
data_U3(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57022300
_cell_length_b 5.89859720
_cell_length_c 7.38701840
_cell_angle_alpha 73.61258278
_cell_angle_beta 72.11225835
_cell_angle_gamma 73.19260454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U3(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57022300
_cell_length_b 5.89859720
_cell_length_c 7.38701840
_cell_angle_alpha 73.61258278
_cell_angle_beta 72.11225835
_cell_angle_gamma 73.19260454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.283378398883362,
0.015345633584696138,
9.077141124258848
],
[
3.418860108675626,
2.4528182613208487,
7.203131732771573
],
[
3.0749379148795475,
3.1055181061844888,
3.5886365016557527
],
[
4.81278140644552,
1.085589077053288,
5.087833554650756
],
[
... | [
[
5.3009592033987785,
0,
1.7109108082044426
],
[
1.2551270471388605,
5.518027178963012,
1.6641757946845086
],
[
0,
0,
7.3870184
]
] | [
92,
92,
92,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.074151 | 1.8952 | 0.071917 | 1 | 1 | [
"H",
"O",
"U"
] |
mp-1842 | mp-1842 | NbAl3 | # generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10691484
_cell_length_b 5.10691484
_cell_length_c 5.10691484
_cell_angle_alpha 135.67460299
_cell_angle_beta 135.67460299
_cell_angle_gamma 64.48380723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85304400
_cell_length_b 3.85304400
_cell_length_c 8.63889001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
1.488151256894802,
1.7594532936528422,
-1.4535143579237686
],
[
2.5282592023364674,
0.8797266468264213,
1.0999430621053778
],
[
0.44804331145313686,
2.6391799404792637,
1.0999430620470847
]
] | [
[
3.5683671477781322,
0,
-1.4535143578654754
],
[
-0.5920646339885283,
3.5189065873056853,
-1.453514357982062
],
[
0,
0,
5.10691484
]
] | [
41,
13,
13,
13
] | [
1,
1,
1
] | -0.428646 | 0 | 0 | 139 | 139 | [
"Nb",
"Al"
] |
mp-761472 | mp-761472 | Co2CuO4 | # generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82890592
_cell_length_b 5.82890592
_cell_length_c 5.82890592
_cell_angle_alpha 59.95148336
_cell_angle_beta 90.30832832
_cell_angle_gamma 120.30799982
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80174892
_cell_length_b 5.82463089
_cell_length_c 8.26546801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.015127712277724461,
0.021420634335067187,
0.02636536876062872
],
[
0.0028627006164319013,
1.785449627839551,
2.919442224608466
],
[
-0.00940231104486022,
3.5494786213440355,
-0.016386839543697736
],
[
2.518983089179804,
1.7854496278395506,
1.4757626143... | [
[
5.032240777126746,
0,
-2.887359220517931
],
[
-1.669779724065097,
4.761199007572136,
-2.9101795008714477
],
[
0,
0,
5.82890592
]
] | [
27,
27,
27,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.149655 | 0 | 0.046649 | 74 | 74 | [
"Co",
"Cu",
"O"
] |
mp-2260 | mp-2260 | FePt | # generated using pymatgen
data_FePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72814300
_cell_length_b 2.72814300
_cell_length_c 3.77898400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72814300
_cell_length_b 2.72814300
_cell_length_c 3.77898400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0,
0,
0
],
[
1.3640715,
1.3640715,
1.8894920000000002
]
] | [
[
2.728143,
0,
1.670505796283129e-16
],
[
-1.670505796283129e-16,
2.728143,
1.670505796283129e-16
],
[
0,
0,
3.778984
]
] | [
26,
78
] | [
1,
1,
1
] | -0.232115 | 0 | 0 | 123 | 123 | [
"Fe",
"Pt"
] |
mp-2749 | mp-2749 | TiBe2 | # generated using pymatgen
data_TiBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54636143
_cell_length_b 4.54636143
_cell_length_c 4.54636143
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42952599
_cell_length_b 6.42952599
_cell_length_c 6.42952599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.937264493165748,
2.7840664224425153,
6.819542145
],
[
0,
0,
0
],
[
2.624842995443832,
3.248077492849601,
4.546361429999999
],
[
1.9686322465828745,
1.392033211221258,
3.4097710725
],
[
1.9686322465828736,
1.392033211221258,
5.6829517874... | [
[
3.9372644931657477,
0,
2.2731807150000005
],
[
1.312421497721915,
3.7120885632566876,
2.2731807150000005
],
[
0,
0,
4.546361429999999
]
] | [
22,
22,
4,
4,
4,
4
] | [
1,
1,
1
] | -0.193783 | 0 | 0 | 227 | 227 | [
"Ti",
"Be"
] |
mp-1221380 | mp-1221380 | Na3EuTi2Nb2O12 | # generated using pymatgen
data_Na3EuTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50309600
_cell_length_b 5.58636043
_cell_length_c 7.83041579
_cell_angle_alpha 89.93890635
_cell_angle_beta 89.95550483
_cell_angle_gamma 89.76893361
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na3EuTi2Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50309600
_cell_length_b 5.58636043
_cell_length_c 7.83041579
_cell_angle_alpha 89.93890635
_cell_angle_beta 89.95550483
_cell_angle_gamma 89.76893361
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.7446985580387446,
2.880475562709772,
5.866299284652912
],
[
0.01585091343914021,
0.07419739391912278,
5.869308875207728
],
[
2.8006461900413977,
2.623309696946573,
1.9625757306237832
],
[
5.5126738266905,
5.348429927259807,
1.96780618654884
],
[
... | [
[
5.50309434057531,
0,
0.004273633582002559
],
[
0.02252438131865568,
5.58631184453567,
0.005956653127194788
],
[
0,
0,
7.83041579
]
] | [
11,
11,
11,
63,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.063651 | 0.6374 | 0 | 1 | 1 | [
"Eu",
"Na",
"Nb",
"O",
"Ti"
] |
mp-643243 | mp-643243 | Cs2H6Pt | # generated using pymatgen
data_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41306818
_cell_length_b 6.41306818
_cell_length_c 6.41306818
_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_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06944800
_cell_length_b 9.06944800
_cell_length_c 9.06944800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.851293320027212,
1.3090620605565995,
3.2065340900000012
],
[
5.553879960081635,
3.927186181669795,
9.61960227
],
[
6.049108328362195,
4.277365519116928,
6.4130681800000024
],
[
2.5293257959005384,
4.277365519116928,
8.445215572605681
],
[
2.529... | [
[
5.553879960081635,
0,
3.206534089999999
],
[
1.8512933200272115,
5.236248242226393,
3.2065340900000003
],
[
0,
0,
6.41306818
]
] | [
55,
55,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | -0.377639 | 4.0439 | 0 | 225 | 225 | [
"Cs",
"H",
"Pt"
] |
mp-1103185 | mp-1103185 | U3Co2Si7 | # generated using pymatgen
data_U3Co2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97477600
_cell_length_b 4.02672100
_cell_length_c 12.35176983
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.25908399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U3Co2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97477600
_cell_length_b 24.38167401
_cell_length_c 4.02672100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2322890293081101,
0,
7.558996656169542
],
[
2.690699094046373,
0,
4.153235501604912
],
[
-1.2328277459273574e-16,
2.0133605,
1.2328277459273574e-16
],
[
0.5049317243450787,
2.0133605,
3.097301759848438
],
[
3.4180563990094037,
2.0133605,
... | [
[
3.9229881233544828,
0,
-0.6395376722255466
],
[
-2.465655491854715e-16,
4.026721,
2.465655491854715e-16
],
[
0,
0,
12.35176983
]
] | [
92,
92,
92,
27,
27,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.437688 | 0 | 0.005642 | 65 | 65 | [
"Co",
"Si",
"U"
] |
mp-1216784 | mp-1216784 | TiMoS3 | # generated using pymatgen
data_TiMoS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27685500
_cell_length_b 6.15715500
_cell_length_c 8.74822668
_cell_angle_alpha 74.75831358
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMoS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15715500
_cell_length_b 3.27685500
_cell_length_c 8.74822668
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.24168642
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.45764125,
1.5651646189701989,
-0.3766127333002298
],
[
0.8192137499999997,
4.375415405207882,
7.506177413263982
],
[
2.45764125,
0.7014161646147541,
5.276732972772041
],
[
0.8192137499999996,
5.239163859563327,
1.8528317071917124
],
[
2.4576412... | [
[
3.276855,
0,
2.00649499351e-16
],
[
-3.6375561558441963e-16,
5.940580024178081,
-1.618662000036247
],
[
0,
0,
8.74822668
]
] | [
22,
22,
42,
42,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.368798 | 0 | 0.04007 | 11 | 11 | [
"Mo",
"S",
"Ti"
] |
mp-1185148 | mp-1185148 | KCl3 | # generated using pymatgen
data_KCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65559589
_cell_length_b 7.65559589
_cell_length_c 7.65559589
_cell_angle_alpha 148.97733654
_cell_angle_beta 148.97733654
_cell_angle_gamma 44.44466668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09465600
_cell_length_b 4.09465600
_cell_length_c 14.17392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
2.8831610884677965,
0.9834491472417423,
2.73276837457502
],
[
0.7584458191919028,
2.950347441725227,
2.7327683747023928
],
[
1.8208034538298492,
1.9668982944834847,
6.560566319638705
]
] | [
[
3.9455187231057427,
0,
-1.095029570488666
],
[
-0.30391181544604423,
3.93379658896697,
-1.0950295702339208
],
[
0,
0,
7.65559589
]
] | [
19,
17,
17,
17
] | [
1,
1,
1
] | -1.077287 | 0 | 0.05183 | 139 | 139 | [
"Cl",
"K"
] |
mp-555263 | mp-555263 | AlV2O4 | # generated using pymatgen
data_AlV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80790787
_cell_length_b 5.80790787
_cell_length_c 5.80790734
_cell_angle_alpha 61.16213114
_cell_angle_beta 61.16213095
_cell_angle_gamma 61.16213672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90962698
_cell_length_b 5.90962698
_cell_length_c 14.10017934
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.539391006055029,
1.8116959824525485,
4.297116244547615
],
[
4.203727520870884,
2.999095547998469,
7.113479481700069
],
[
2.5438290324489983,
1.0704417180939995e-18,
1.4006720923440925
],
[
0,
0,
0
],
[
0.8277302310139582,
2.4053957652255087... | [
[
5.0876580648979965,
0,
2.801344184688185
],
[
1.6554604620279163,
4.810791530451017,
2.8013442015594987
],
[
0,
0,
5.80790734
]
] | [
13,
13,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.692394 | 0 | 0.072592 | 166 | 166 | [
"Al",
"O",
"V"
] |
mp-1205559 | mp-1205559 | YbInBr3 | # generated using pymatgen
data_YbInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43768090
_cell_length_b 7.43768090
_cell_length_c 10.85887600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.39078258
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbInBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30059800
_cell_length_b 14.24012800
_cell_length_c 10.85887600
_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
],
[
0,
0,
5.429438
],
[
2.1502990003364237,
3.55647196853601,
8.144157000000002
],
[
-1.2456093596383702e-15,
3.563592032537083,
2.714718999999999
],
[
-1.5511556647955339e-15,
5.237419398293353,
10.30252148814
],
[
2.150... | [
[
4.30059800067285,
0,
1.2182602627979582e-15
],
[
-2.1502990003364277,
7.120064001073094,
4.554266053632204e-16
],
[
0,
0,
10.858876
]
] | [
70,
70,
49,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.856891 | 2.9827 | 0 | 63 | 63 | [
"Br",
"In",
"Yb"
] |
mp-752611 | mp-752611 | LiNbTe2WO12 | # generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17831600
_cell_length_b 5.40523525
_cell_length_c 7.49189933
_cell_angle_alpha 93.07172542
_cell_angle_beta 90.04331656
_cell_angle_gamma 90.01753249
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17831600
_cell_length_b 5.40523525
_cell_length_c 7.49189933
_cell_angle_alpha 93.07172542
_cell_angle_beta 90.04331656
_cell_angle_gamma 90.01753249
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.592901078907286,
0.3727707904873542,
5.3540150471888
],
[
2.6198785630317802,
2.681359985941995,
3.5560088477469503
],
[
0.022748548532496367,
5.3578460574885005,
3.4934112629471676
],
[
2.5709759537310246,
2.670451701342566,
-0.13124029008604088
],
... | [
[
5.1783145201381044,
0,
0.003914892444988145
],
[
0.0018729772845048028,
5.397468876510968,
-0.28964517412531915
],
[
0,
0,
7.49189933
]
] | [
3,
41,
52,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.991404 | 1.8273 | 0.022362 | 1 | 1 | [
"Li",
"Nb",
"O",
"Te",
"W"
] |
mp-972256 | mp-972256 | Xe | # generated using pymatgen
data_Xe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85032329
_cell_length_b 4.85032329
_cell_length_c 4.85032366
_cell_angle_alpha 62.84412673
_cell_angle_beta 62.84412673
_cell_angle_gamma 62.84412155
_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 5.05731828
_cell_length_b 5.05731828
_cell_length_c 11.61900716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Xe... | [
[
0,
0,
0
]
] | [
[
4.315663163790034,
0,
2.2137496412698114
],
[
1.352449354825486,
4.098271499782112,
2.213749641269812
],
[
0,
0,
4.85032366
]
] | [
54
] | [
1,
1,
1
] | 0 | 6.338 | 0 | 166 | 166 | [
"Xe"
] |
mp-1220416 | mp-1220416 | NbFeO4 | # generated using pymatgen
data_NbFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73260200
_cell_length_b 5.04594300
_cell_length_c 5.71767200
_cell_angle_alpha 89.99997862
_cell_angle_beta 89.99997787
_cell_angle_gamma 90.00033981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73260200
_cell_length_b 5.04594300
_cell_length_c 5.71767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.36631871229996,
3.7844622958761795,
3.925181329784115
],
[
0.000022444902137086168,
3.7844622958761795,
1.0663158274626179
],
[
2.3663179466782607,
1.261460520262727,
1.905386048891229
],
[
0.00002167945999657469,
1.2614907959207267,
4.764261158622435
... | [
[
4.732601999999646,
0,
0.0000018279266499524397
],
[
0.000029926496280786517,
5.045942999910906,
-0.0000018829006653382376
],
[
0,
0,
5.717672
]
] | [
41,
41,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.470471 | 1.2108 | 0.023412 | 30 | 30 | [
"Fe",
"Nb",
"O"
] |
mp-771776 | mp-771776 | Li2Cr3NiO8 | # generated using pymatgen
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92814721
_cell_length_b 5.92814721
_cell_length_c 5.92814696
_cell_angle_alpha 59.31467581
_cell_angle_beta 59.31467581
_cell_angle_gamma 59.31467769
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Cr3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86663385
_cell_length_b 5.86663385
_cell_length_c 14.59569041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8530586064858213,
0.6001141174310823,
4.4299851012308595
],
[
5.967645216890245,
4.1981501801253245,
7.303920101431825
],
[
4.271650869446516,
4.798264297556407,
4.3543186819970146
],
[
3.4103519116880334,
2.3991321487782034,
2.902879121331343
],
[... | [
[
5.098105907859101,
0,
2.902879121331343
],
[
1.7225979155169655,
4.798264297556407,
2.902879121331343
],
[
0,
0,
5.92814696
]
] | [
3,
3,
24,
24,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.019459 | 0 | 0.045086 | 166 | 166 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-27693 | mp-27693 | Sc(BC)2 | # generated using pymatgen
data_Sc(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45124700
_cell_length_b 5.28401500
_cell_length_c 10.20318600
_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_Sc(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45124700
_cell_length_b 5.28401500
_cell_length_c 10.20318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1738488430303434e-16,
1.9170406420000001,
6.6176742045540005
],
[
-2.0616771851679573e-16,
3.3669743580000002,
3.585511795446
],
[
-2.791611857129494e-16,
4.559048142,
8.687104795446
],
[
-4.439141710688068e-17,
0.7249668579999999,
1.5160812045540002
... | [
[
3.451247,
0,
2.1132792958084527e-16
],
[
-3.2355260281983007e-16,
5.284015,
3.2355260281983007e-16
],
[
0,
0,
10.203186
]
] | [
21,
21,
21,
21,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.459109 | 0 | 0.044194 | 55 | 55 | [
"Sc",
"B",
"C"
] |
mp-12467 | mp-12467 | Ca5Sb3 | # generated using pymatgen
data_Ca5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08704764
_cell_length_b 9.08704764
_cell_length_c 6.99021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08704764
_cell_length_b 9.08704764
_cell_length_c 6.99021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.990218000000001,
5.2464095390739915,
-2.3899018011044046e-7
],
[
3.4951090000000007,
2.6232047695369958,
4.5435237005049105
],
[
6.9902180000000005,
2.6232047695369958,
4.5435237005049105
],
[
3.495109000000002,
5.2464095390739915,
-2.3899018011044046e... | [
[
6.990218,
0,
4.280274049521106e-16
],
[
3.012935901457567e-15,
7.869614308610986,
-4.54352417848527
],
[
0,
0,
9.08704764
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.057628 | 0 | 0.000315 | 193 | 193 | [
"Ca",
"Sb"
] |
mp-1186636 | mp-1186636 | PmRh3 | # generated using pymatgen
data_PmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214588
_cell_length_b 5.93214588
_cell_length_c 4.64222300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999870
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93214588
_cell_length_b 5.93214588
_cell_length_c 4.64222300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1605557500000014,
3.4249260655555016,
-7.770910567131802e-8
],
[
3.4816672500000005,
1.7124630327777508,
2.966072901145448
],
[
3.481667250000002,
4.343847428648305,
-1.59162449889217
],
[
3.4816672500000005,
1.587078201980796,
-0.000003002082601759491... | [
[
4.642223,
0,
2.842541768939112e-16
],
[
1.966884709608723e-15,
5.1373890983332515,
-2.9660730565636593
],
[
0,
0,
5.932145880000001
]
] | [
61,
61,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.349589 | 0 | 0.017927 | 194 | 194 | [
"Pm",
"Rh"
] |
mp-39091 | mp-39091 | Co2CuO4 | # generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87064282
_cell_length_b 5.86417684
_cell_length_c 5.86417600
_cell_angle_alpha 59.99999346
_cell_angle_beta 60.03642112
_cell_angle_gamma 60.03642259
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86417642
_cell_length_b 5.86417642
_cell_length_c 14.38799099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.07995669933748,
3.5900990621748243,
8.800245792806836
],
[
3.3896489653660122,
4.198344487295512,
5.8616112763548065
],
[
2.538076739379478,
1.7937038341780438,
4.3909668552910235
],
[
5.089052019815857,
1.7937038341780442,
5.861611276830511
],
[
... | [
[
5.0803893883087765,
0,
2.9288587664740597
],
[
1.6959468535267013,
4.788956972842193,
2.9288587655266705
],
[
0,
0,
5.870642372244057
]
] | [
27,
27,
27,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.17597 | 0 | 0.020334 | 160 | 160 | [
"Co",
"Cu",
"O"
] |
mp-759746 | mp-759746 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76298208
_cell_length_b 7.70982337
_cell_length_c 5.64280422
_cell_angle_alpha 95.45334430
_cell_angle_beta 96.60019913
_cell_angle_gamma 85.30233610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76298208
_cell_length_b 5.64280422
_cell_length_c 7.70982337
_cell_angle_alpha 84.54665570
_cell_angle_beta 85.30233610
_cell_angle_gamma 83.39980087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8527352147880887,
2.9067324801052674,
0.5734343807936998
],
[
2.8727216394606625,
4.648016623293154,
5.774343273197715
],
[
2.436764580918158,
0.9182267770706535,
2.836239658403189
],
[
0.21225361591640124,
1.8628845377138066,
5.334558868915499
],
... | [
[
4.746981922130746,
0,
0.39007810162197476
],
[
0.6067064588314701,
5.58440388178738,
0.5362648815091662
],
[
0,
0,
7.70982337
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.238759 | 0 | 0.051444 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1222388 | mp-1222388 | LiMo6(Se3S)2 | # generated using pymatgen
data_LiMo6(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66791000
_cell_length_b 6.72007256
_cell_length_c 6.77037010
_cell_angle_alpha 91.48274208
_cell_angle_beta 91.46505732
_cell_angle_gamma 91.21607025
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiMo6(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66791000
_cell_length_b 6.72007256
_cell_length_c 6.77037010
_cell_angle_alpha 91.48274208
_cell_angle_beta 91.46505732
_cell_angle_gamma 91.21607025
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.13446924031826596,
6.710180283288609,
-0.17246711531399955
],
[
5.074071786223186,
3.023450336891128,
3.7512863551938818
],
[
2.890979444053616,
3.9567350787551065,
5.0119468570094305
],
[
3.8091117373980015,
5.207710054208967,
2.785715691164166
],
... | [
[
6.665730283362,
0,
-0.17048037297812366
],
[
-0.14711292346540836,
6.7162114411627725,
-0.1738875412693795
],
[
0,
0,
6.7703701
]
] | [
3,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.87823 | 0 | 0.057887 | 1 | 1 | [
"Li",
"Mo",
"S",
"Se"
] |
mp-1226897 | mp-1226897 | Cd4HgSe5 | # generated using pymatgen
data_Cd4HgSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062809
_cell_length_b 4.41062809
_cell_length_c 35.93631200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000137
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd4HgSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41062809
_cell_length_b 4.41062809
_cell_length_c 35.93631200
_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,
32.334127957744
],
[
0,
0,
25.152507558728
],
[
0,
0,
17.964849859296002
],
[
0,
0,
10.778845230216
],
[
0,
0,
3.5859408292320016
],
[
2.2053139993333657,
1.2732386663169604,
28.746749676032
],
[
2.2053139993... | [
[
4.4106279986667305,
0,
1.2494292244750811e-15
],
[
-2.2053139993333644,
3.8197159989508815,
2.7007307863239524e-16
],
[
0,
0,
35.936312
]
] | [
48,
48,
48,
48,
48,
48,
48,
48,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.768933 | 0.0677 | 0.003901 | 156 | 156 | [
"Cd",
"Hg",
"Se"
] |
mp-4395 | mp-4395 | TbScGe | # generated using pymatgen
data_TbScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36418597
_cell_length_b 8.36418597
_cell_length_c 8.36418597
_cell_angle_alpha 150.54720293
_cell_angle_beta 150.54720293
_cell_angle_gamma 42.13875749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25241200
_cell_length_b 4.25241200
_cell_length_c 15.61001000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.590971695163119,
2.776599003527107,
1.493504452954539
],
[
1.237629934061531,
1.3262985651544226,
4.708724827421217
],
[
2.056361691850984,
1.3226823870204783e-17,
-0.5404891723610911
],
[
-0.14206087723865934,
2.051448784340765,
7.823696797548969
],... | [
[
4.112723383701968,
0,
-1.0809783447221821
],
[
-0.2841217544773187,
4.10289756868153,
-1.0809783449020605
],
[
0,
0,
8.36418597
]
] | [
65,
65,
21,
21,
32,
32
] | [
1,
1,
1
] | -0.725196 | 0 | 0.004542 | 139 | 139 | [
"Tb",
"Sc",
"Ge"
] |
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