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-487 | mp-487 | MnP4 | # generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10977100
_cell_length_b 5.83587303
_cell_length_c 5.86552299
_cell_angle_alpha 110.81008204
_cell_angle_beta 115.78845622
_cell_angle_gamma 86.24580229
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10977100
_cell_length_b 5.83587303
_cell_length_c 5.86552299
_cell_angle_alpha 110.81008204
_cell_angle_beta 115.78845622
_cell_angle_gamma 86.24580229
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.434038734896376,
1.4969550811951116,
4.05453199943378
],
[
-0.4105581944428007,
3.9275617207990523,
6.107314408812026
],
[
2.0992381842127075,
4.356668122420801,
3.167606243568645
],
[
1.9242423562408677,
1.0678486795733633,
6.994240164677161
],
[
... | [
[
4.6008707264188855,
0,
2.2230043255069827
],
[
-0.5773901859653106,
5.424516801994164,
2.0733190927388234
],
[
0,
0,
5.86552299
]
] | [
25,
25,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.361161 | 0.4511 | 0.000055 | 2 | 2 | [
"Mn",
"P"
] |
mp-28110 | mp-28110 | Rb2PtI6 | # generated using pymatgen
data_Rb2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15523646
_cell_length_b 8.15523646
_cell_length_c 8.15523646
_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_Rb2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53324601
_cell_length_b 11.53324601
_cell_length_c 11.53324601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3542139827430257,
1.6646806715617843,
4.077618230000002
],
[
7.062641948229076,
4.994042014685348,
12.232854690000002
],
[
0,
0,
0
],
[
3.460784014763592,
5.0937963392480174,
10.31621917240726
],
[
5.95607191620851,
1.5649263469991144,
... | [
[
7.062641948229075,
0,
4.077618230000001
],
[
2.3542139827430253,
6.658722686247131,
4.077618230000001
],
[
0,
0,
8.15523646
]
] | [
37,
37,
78,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.033063 | 0.5967 | 0 | 225 | 225 | [
"Rb",
"Pt",
"I"
] |
mp-755372 | mp-755372 | Li2MnO2 | # generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74127564
_cell_length_b 4.74114329
_cell_length_c 5.56439085
_cell_angle_alpha 85.62548451
_cell_angle_beta 64.78467862
_cell_angle_gamma 79.68380421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03755729
_cell_length_b 3.64037263
_cell_length_c 10.06835529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5486647819271115,
2.2277517222476155,
3.642724169527004
],
[
3.563851562241472,
0.1115458792591948,
2.813587376603701
],
[
1.8604116717903743,
4.120903898651371,
5.132660879789191
],
[
3.8755942704152604,
2.004672661040467,
4.303600998284218
],
[
... | [
[
4.727317624721991,
0,
0.3618117898920156
],
[
0.6969482457827434,
4.2324370805993246,
2.0200084643202927
],
[
0,
0,
5.56446681970154
]
] | [
3,
3,
3,
3,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.9783 | 0 | 0.053414 | 71 | 71 | [
"Li",
"Mn",
"O"
] |
mp-1224030 | mp-1224030 | InCuO3 | # generated using pymatgen
data_InCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04428266
_cell_length_b 6.04428266
_cell_length_c 6.04428237
_cell_angle_alpha 33.13839757
_cell_angle_beta 33.13839757
_cell_angle_gamma 33.13839528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44733408
_cell_length_b 3.44733408
_cell_length_c 17.12156033
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3945836375225245,
1.4641717306911446,
4.040293567387093
],
[
0.014685031356738062,
0.00897918428904601,
5.99492551618819
],
[
0.5382908153070936,
0.3291387205329639,
4.235069952679443
],
[
4.2973413804408995,
2.6276157857992706,
3.689347117298777
],
... | [
[
3.3041871864156986,
0,
0.9830868678381843
],
[
1.5058460126468833,
2.9411019616921097,
0.9830868678381844
],
[
0,
0,
6.04428237
]
] | [
49,
29,
8,
8,
8
] | [
1,
1,
1
] | -1.373278 | 0 | 0.041818 | 160 | 160 | [
"Cu",
"In",
"O"
] |
mp-996969 | mp-996969 | AgBiO2 | # generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60307000
_cell_length_b 6.72094100
_cell_length_c 6.78230976
_cell_angle_alpha 66.35265396
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72094100
_cell_length_b 3.60307000
_cell_length_c 6.78230976
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.64734604
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7023025,
0.11968419269712674,
4.573128697992554
],
[
0.9007674999999997,
6.036910081846425,
-0.48662955154435583
],
[
0.9007674999999998,
3.346416817928148,
3.6427209136503174
],
[
2.7023025,
2.810177456615404,
0.4437782327978796
],
[
2.7023025... | [
[
3.60307,
0,
2.206244071301927e-16
],
[
-3.769826735984341e-16,
6.1565942745435525,
-2.695810613551803
],
[
0,
0,
6.78230976
]
] | [
47,
47,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.150179 | 1.6681 | 0.00255 | 11 | 11 | [
"Ag",
"Bi",
"O"
] |
mp-1219873 | mp-1219873 | Pr2Ga7Ni | # generated using pymatgen
data_Pr2Ga7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29902400
_cell_length_b 4.29902400
_cell_length_c 10.42618500
_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_Pr2Ga7Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29902400
_cell_length_b 4.29902400
_cell_length_c 10.42618500
_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,
10.403654014215
],
[
2.149512,
2.149512,
5.05563625413
],
[
-1.3161964952644127e-16,
2.149512,
2.422054906425
],
[
2.149512,
0,
7.8777647313750006
],
[
2.149512,
0,
2.422054906425
],
[
-1.3161964952644127e-16,
2.149512,
... | [
[
4.299024,
0,
2.6323929905288254e-16
],
[
-2.6323929905288254e-16,
4.299024,
2.6323929905288254e-16
],
[
0,
0,
10.426185
]
] | [
59,
59,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.546845 | 0 | 0.003981 | 99 | 99 | [
"Ga",
"Ni",
"Pr"
] |
mp-1206780 | mp-1206780 | Ti2Sb | # generated using pymatgen
data_Ti2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89233590
_cell_length_b 7.89233590
_cell_length_c 7.89233590
_cell_angle_alpha 151.11474392
_cell_angle_beta 151.11474392
_cell_angle_gamma 41.30750096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93686200
_cell_length_b 3.93686200
_cell_length_c 14.77017600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6055064594122943,
0.6470959271210455,
2.3510289108933544
],
[
2.954055812641733,
3.1569563877222326,
3.577517991656536
],
[
1.6533378891928263,
3.804052314843278,
6.41949415210161
],
[
-0.12644324683418706,
1.902026157421639,
7.401388650826665
],
[... | [
[
3.8124487657224013,
0,
-0.9818944991034391
],
[
-0.2528864936683741,
3.804052314843278,
-0.9818944983466718
],
[
0,
0,
7.892335900000001
]
] | [
22,
22,
22,
22,
51,
51
] | [
1,
1,
1
] | -0.532284 | 0 | 0 | 139 | 139 | [
"Sb",
"Ti"
] |
mp-1228319 | mp-1228319 | Ba2TaMnO6 | # generated using pymatgen
data_Ba2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81289857
_cell_length_b 5.81289857
_cell_length_c 5.81289857
_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_Ba2TaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22067999
_cell_length_b 8.22067999
_cell_length_c 8.22067999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.034117831242235,
3.5596588557635,
8.719347854999999
],
[
1.6780392770807444,
1.186552951921165,
2.906449284999999
],
[
0,
0,
0
],
[
3.35607855416149,
2.3731059038423328,
5.812898569999999
],
[
2.5004966679563307,
3.5830814110344233,
4.3... | [
[
5.034117831242235,
0,
2.9064492850000003
],
[
1.678039277080745,
4.746211807684666,
2.906449285
],
[
0,
0,
5.812898569999999
]
] | [
56,
56,
73,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.049968 | 0 | 0.026624 | 225 | 225 | [
"Ba",
"Mn",
"O",
"Ta"
] |
mp-1080173 | mp-1080173 | Ce(CuSn)2 | # generated using pymatgen
data_Ce(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47163700
_cell_length_b 4.47163700
_cell_length_c 10.54021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47163700
_cell_length_b 4.47163700
_cell_length_c 10.54021200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3690439847497184e-16,
2.2358185,
2.50298414364
],
[
2.2358185,
0,
8.037227856360001
],
[
0,
0,
0
],
[
2.2358185,
2.2358185,
2.738087969499437e-16
],
[
-1.3690439847497184e-16,
2.2358185,
6.6843600255240005
],
[
2.2358185,
0... | [
[
4.471637,
0,
2.738087969499437e-16
],
[
-2.738087969499437e-16,
4.471637,
2.738087969499437e-16
],
[
0,
0,
10.540212
]
] | [
58,
58,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.363763 | 0 | 0.008408 | 129 | 129 | [
"Ce",
"Cu",
"Sn"
] |
mp-1218548 | mp-1218548 | Sr3Sn3Au8 | # generated using pymatgen
data_Sr3Sn3Au8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98052628
_cell_length_b 8.98052628
_cell_length_c 9.88513809
_cell_angle_alpha 57.48439117
_cell_angle_beta 57.48439117
_cell_angle_gamma 30.84029400
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr3Sn3Au8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.31448999
_cell_length_b 4.77575600
_cell_length_c 9.88513809
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89011639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.709076870003083,
2.664898541765336,
4.562888048455362
],
[
2.391414609351869,
5.4188558051708675,
9.412155832448937
],
[
0,
0,
0
],
[
0.745921561632765,
4.0418771734681,
6.361381842407265
],
[
1.5526227745890435,
0.19396968555473493,
3.... | [
[
4.608648356089422,
0,
1.2522801960897698
],
[
1.49184312326553,
8.0837543469362,
3.616237273703991
],
[
0,
0,
9.106526411110538
]
] | [
38,
38,
38,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.556679 | 0 | 0.006828 | 12 | 12 | [
"Au",
"Sn",
"Sr"
] |
mp-752493 | mp-752493 | Fe2OF3 | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79496115
_cell_length_b 4.79496115
_cell_length_c 9.26327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.21876508
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64853801
_cell_length_b 6.91111801
_cell_length_c 9.26327100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.463627737107351,
4.6399160232262995,
9.263271
],
[
0.09004775082805314,
0.09360413245243811,
6.178898181672
],
[
0.09004775082805314,
0.09360413245243811,
3.084372818328
],
[
2.3028504631424624,
2.3938001536734865,
1.549773028113
],
[
2.3028504... | [
[
4.79496115,
0,
2.936066912191706e-16
],
[
-0.18563729516517555,
4.791366321275496,
2.936066912191706e-16
],
[
0,
0,
9.263271
]
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.278031 | 1.3398 | 0.078607 | 38 | 38 | [
"F",
"Fe",
"O"
] |
mp-985699 | mp-985699 | CsV5S8 | # generated using pymatgen
data_CsV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00081555
_cell_length_b 9.00081555
_cell_length_c 8.96788203
_cell_angle_alpha 76.78435987
_cell_angle_beta 76.78435987
_cell_angle_gamma 21.55057403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.68422600
_cell_length_b 3.36554200
_cell_length_c 8.96788203
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.45725927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.458009612814888,
4.360828999005129,
-1.3397102956504392
],
[
0,
0,
0
],
[
1.7570314849168363,
8.66909256525625,
0.23149884823366676
],
[
2.2033851631556343,
2.8872961585832977,
2.5768623352765063
],
[
0.7126340624741412,
5.834361839426959,
... | [
[
3.3062007010898964,
0,
-0.6292137027288063
],
[
-0.3901814754601203,
8.721657998010258,
-2.0502068885720743
],
[
0,
0,
9.00081555
]
] | [
55,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.263781 | 0 | 0.051128 | 12 | 12 | [
"Cs",
"S",
"V"
] |
mp-1225550 | mp-1225550 | DySbTe3 | # generated using pymatgen
data_DySbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76923483
_cell_length_b 10.76923483
_cell_length_c 10.76923489
_cell_angle_alpha 23.33707589
_cell_angle_beta 23.33707589
_cell_angle_gamma 23.33707612
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DySbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35614598
_cell_length_b 4.35614598
_cell_length_c 31.41432396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5084340551486166,
1.4894312138614592,
9.392115287527087
],
[
3.7917571588068184,
2.2514291161522753,
3.178000424344224
],
[
0.014117771624567088,
0.008382699830054737,
10.700873731195047
],
[
1.3593244050580156,
0.8071251442713785,
4.187106067352404
... | [
[
4.266121917989143,
0,
0.8810286520346047
],
[
2.042087029538598,
3.7456210143229387,
0.8810286520346049
],
[
0,
0,
10.76923489
]
] | [
66,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.992992 | 0.9462 | 0.029414 | 160 | 160 | [
"Dy",
"Sb",
"Te"
] |
mp-20485 | mp-20485 | InSe | # generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08362253
_cell_length_b 4.08362253
_cell_length_c 17.55041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08362253
_cell_length_b 4.08362253
_cell_length_c 17.55041300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0418110014388007,
1.1788403342045322,
11.751949599343
],
[
-5.211987139237393e-16,
2.3576806684090648,
2.9767430993429995
],
[
-5.211987139237393e-16,
2.3576806684090648,
5.798463400657003
],
[
2.0418110014388007,
1.1788403342045322,
14.573669900657
... | [
[
4.083622002877602,
0,
1.1567959650297102e-15
],
[
-2.0418110014388025,
3.5365210026135965,
2.5004976301452583e-16
],
[
0,
0,
17.550413
]
] | [
49,
49,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.742577 | 0.459 | 0.003358 | 194 | 194 | [
"In",
"Se"
] |
mp-1221607 | mp-1221607 | MnRe3B2 | # generated using pymatgen
data_MnRe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62120934
_cell_length_b 7.99924030
_cell_length_c 4.51746795
_cell_angle_alpha 81.99062811
_cell_angle_beta 66.75199810
_cell_angle_gamma 31.25737379
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnRe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48778600
_cell_length_b 7.84154599
_cell_length_c 15.35614399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.794361791587857,
4.3529324558299767e-16,
1.8593579483840348
],
[
2.513240269085369,
0,
7.3987658455902165
],
[
2.520627807394976,
1.960386498604483,
3.373867287114814
],
[
1.7869742548293561,
1.960386498604483,
5.884256507663425
],
[
4.30760206... | [
[
4.307602060673225,
0,
1.258883494289878
],
[
2.1538010318877183,
3.920772997208964,
0.6294417479489282
],
[
0,
0,
7.999240299684372
]
] | [
25,
25,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.227968 | 0 | 0.074441 | 22 | 22 | [
"B",
"Mn",
"Re"
] |
mp-753226 | mp-753226 | SmAgO2 | # generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60825636
_cell_length_b 6.60825636
_cell_length_c 6.60825592
_cell_angle_alpha 32.14723751
_cell_angle_beta 32.14723751
_cell_angle_gamma 32.14724181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65928570
_cell_length_b 3.65928570
_cell_length_c 18.78431096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5641921532908802,
1.5624382902075127,
4.317282111309194
],
[
0,
0,
0
],
[
0.568030102565609,
0.3461175797999292,
4.636862953581498
],
[
4.560354204016152,
2.778759000615097,
3.997701269036892
]
] | [
[
3.5162321193962,
0,
1.0131541513091955
],
[
1.6121521871855606,
3.124876580415026,
1.0131541513091955
],
[
0,
0,
6.60825592
]
] | [
62,
47,
8,
8
] | [
1,
1,
1
] | -2.541809 | 2.6369 | 0.000526 | 166 | 166 | [
"Sm",
"Ag",
"O"
] |
mp-1185358 | mp-1185358 | LiMgCd2 | # generated using pymatgen
data_LiMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85808946
_cell_length_b 4.85808946
_cell_length_c 4.85808946
_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_LiMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87037600
_cell_length_b 6.87037600
_cell_length_c 6.87037600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8048192574782833,
1.9833067169655116,
4.8580894599999995
],
[
0,
0,
0
],
[
1.4024096287391417,
0.9916533584827556,
2.42904473
],
[
4.2072288862174245,
2.9749600754482666,
7.287134190000001
]
] | [
[
4.207228886217425,
0,
2.4290447300000007
],
[
1.4024096287391408,
3.9666134339310224,
2.42904473
],
[
0,
0,
4.8580894599999995
]
] | [
3,
12,
48,
48
] | [
1,
1,
1
] | -0.185569 | 0 | 0 | 225 | 225 | [
"Cd",
"Li",
"Mg"
] |
mp-27839 | mp-27839 | K2TiCl6 | # generated using pymatgen
data_K2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08954168
_cell_length_b 7.08954168
_cell_length_c 7.08954168
_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_K2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02612599
_cell_length_b 10.02612599
_cell_length_c 10.02612599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.139723196068607,
4.341439906548455,
10.63431252
],
[
2.0465743986895353,
1.447146635516151,
3.544770839999999
],
[
0,
0,
0
],
[
5.176662588128475,
1.3619733731362131,
5.212840743720479
],
[
1.9261212158802647,
1.3619733731362125,
7.0895... | [
[
6.139723196068608,
0,
3.544770839999999
],
[
2.0465743986895344,
5.788586542064607,
3.5447708400000004
],
[
0,
0,
7.089541679999999
]
] | [
19,
19,
22,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.184339 | 2.1203 | 0 | 225 | 225 | [
"K",
"Ti",
"Cl"
] |
mp-31419 | mp-31419 | LaSb5O12 | # generated using pymatgen
data_LaSb5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02748272
_cell_length_b 7.02748272
_cell_length_c 7.02748266
_cell_angle_alpha 63.43965633
_cell_angle_beta 63.43965633
_cell_angle_gamma 63.43965864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSb5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38962387
_cell_length_b 7.38962387
_cell_length_c 16.75261165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.114018606116534,
2.9891255842846713,
6.656010701936619
],
[
5.085122300320575,
5.978251168569343,
8.22714538790493
],
[
0.971103694204041,
2.9891255842846713,
5.08487601596831
],
[
4.114018606116534,
2.9891255842846713,
3.14226937193662
],
[
1.... | [
[
6.285829823824986,
0,
3.14226937193662
],
[
1.942207388408082,
5.978251168569343,
3.1422693719366195
],
[
0,
0,
7.02748266
]
] | [
57,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.182705 | 3.0573 | 0 | 166 | 166 | [
"La",
"O",
"Sb"
] |
mp-1017534 | mp-1017534 | ZnCdSe2 | # generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21732800
_cell_length_b 4.21732800
_cell_length_c 5.99646500
_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_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21732800
_cell_length_b 4.21732800
_cell_length_c 5.99646500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.108664,
2.108664,
2.9982325000000003
],
[
0,
0,
0
],
[
-1.2911843090386273e-16,
2.108664,
4.3580088927950005
],
[
2.108664,
0,
1.6384561072050001
]
] | [
[
4.217328,
0,
2.5823686180772545e-16
],
[
-2.5823686180772545e-16,
4.217328,
2.5823686180772545e-16
],
[
0,
0,
5.996465
]
] | [
30,
48,
34,
34
] | [
1,
1,
1
] | -0.890868 | 1.8588 | 0.012702 | 115 | 115 | [
"Zn",
"Cd",
"Se"
] |
mp-1183264 | mp-1183264 | AcPm3 | # generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50497834
_cell_length_b 7.50497834
_cell_length_c 6.12313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcPm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50497834
_cell_length_b 7.50497834
_cell_length_c 6.12313600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5307840000000021,
4.333001132564857,
2.291441669095381e-7
],
[
4.592352000000001,
2.1665005662824286,
3.7524892845720834
],
[
4.592352000000002,
5.441395821278345,
-1.919795686547087
],
[
4.592352000000001,
2.1162117551378814,
1.1191263554462516e-7
]... | [
[
6.123136,
0,
3.7493394515719635e-16
],
[
2.4883788762829247e-15,
6.499501698847285,
-3.752488826283749
],
[
0,
0,
7.50497834
]
] | [
89,
89,
61,
61,
61,
61,
61,
61
] | [
1,
1,
1
] | 0.052157 | 0 | 0.052157 | 194 | 194 | [
"Ac",
"Pm"
] |
mp-763950 | mp-763950 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52051271
_cell_length_b 5.52051271
_cell_length_c 7.39767213
_cell_angle_alpha 69.81940042
_cell_angle_beta 69.81940042
_cell_angle_gamma 71.83518595
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94170200
_cell_length_b 6.47689800
_cell_length_c 7.39767213
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21236435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.096556589541803,
0.877923050262169,
3.283410773138485
],
[
3.157612114761839,
2.528041403220999,
5.603304771868798
],
[
1.1917585948018716,
0.9541434985692818,
6.81919374716019
],
[
3.157612114761839,
2.528041403220999,
1.9044687068687984
],
[
... | [
[
5.181607812815346,
0,
1.9044687068687984
],
[
1.1336164167083318,
5.0560828064419985,
1.9044687068687984
],
[
0,
0,
7.39767213
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.559126 | 0 | 0.047852 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-999121 | mp-999121 | TbTlTe2 | # generated using pymatgen
data_TbTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63394790
_cell_length_b 8.63394790
_cell_length_c 8.63394765
_cell_angle_alpha 29.95413454
_cell_angle_beta 29.95413454
_cell_angle_gamma 29.95413492
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46258394
_cell_length_b 4.46258394
_cell_length_c 24.72168134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.156109050747731,
1.9091675782497493,
5.470249902889419
],
[
4.6574448773160215,
2.817343321882529,
8.492152018647094
],
[
1.6547732241794417,
1.0009918346169695,
2.4483477871317456
]
] | [
[
4.31098702968717,
0,
1.1532760778894187
],
[
2.001231071808293,
3.8183351564994985,
1.1532760778894189
],
[
0,
0,
8.63394765
]
] | [
65,
81,
52,
52
] | [
1,
1,
1
] | -1.268002 | 0.8322 | 0 | 166 | 166 | [
"Tb",
"Tl",
"Te"
] |
mp-1227030 | mp-1227030 | CaSmAl4 | # generated using pymatgen
data_CaSmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64997976
_cell_length_b 5.64997976
_cell_length_c 5.64997976
_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_CaSmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99027800
_cell_length_b 7.99027800
_cell_length_c 7.99027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.893026003027906,
3.4598918672631402,
8.474969640000001
],
[
0,
0,
0
],
[
3.262017335351937,
4.036540511806997,
5.649979760000001
],
[
2.446513001513953,
1.7299459336315703,
4.237484820000001
],
[
2.446513001513953,
1.7299459336315703,
7... | [
[
4.893026003027906,
0,
2.8249898800000004
],
[
1.6310086676759687,
4.613189156350854,
2.8249898800000004
],
[
0,
0,
5.64997976
]
] | [
20,
62,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.404437 | 0 | 0.01679 | 216 | 216 | [
"Al",
"Ca",
"Sm"
] |
mp-976181 | mp-976181 | NaBH4 | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28701729
_cell_length_b 4.28701729
_cell_length_c 4.28701729
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06275799
_cell_length_b 6.06275799
_cell_length_c 6.06275799
_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
],
[
2.4751105864020797,
1.7501674798315237,
4.28701729
],
[
1.8965398737223687,
1.341058830750985,
3.2849077068846952
],
[
3.632244586429743,
1.3410588307509856,
4.2870172900000005
],
[
2.475108111291494,
2.977496927408096,
4.287... | [
[
3.7126658796031204,
0,
2.143508645
],
[
1.23755529320104,
3.5003349596630455,
2.1435086450000003
],
[
0,
0,
4.28701729
]
] | [
11,
5,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.428719 | 6.5906 | 0.011445 | 216 | 216 | [
"Na",
"B",
"H"
] |
mp-12504 | mp-12504 | CeZnPt | # generated using pymatgen
data_CeZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 6.95261200
_cell_length_c 8.12430700
_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_CeZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34376400
_cell_length_b 6.95261200
_cell_length_c 8.12430700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.257823,
3.235356278528,
6.553163517884
],
[
1.085941,
0.240949721472,
2.4910100178840002
],
[
3.2578229999999997,
6.711662278528,
5.633296982116001
],
[
1.0859409999999998,
3.717255721472,
1.5711434821160004
],
[
1.0859409999999998,
4.49248... | [
[
4.343764,
0,
2.659788339425752e-16
],
[
-4.257247015756739e-16,
6.952612,
4.257247015756739e-16
],
[
0,
0,
8.124307
]
] | [
58,
58,
58,
58,
30,
30,
30,
30,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.867384 | 0 | 0 | 62 | 62 | [
"Ce",
"Pt",
"Zn"
] |
mp-1025425 | mp-1025425 | Co3H | # generated using pymatgen
data_Co3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54547164
_cell_length_b 2.54547164
_cell_length_c 12.28570200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54547164
_cell_length_b 2.54547164
_cell_length_c 12.28570200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2727360004467627,
0.7348143335572802,
11.193527663604002
],
[
-9.42013874643553e-17,
1.4696286671145606,
5.050676663603999
],
[
1.2727360004467627,
0.7348143335572802,
7.235025336396
],
[
-9.42013874643553e-17,
1.4696286671145606,
1.0921743363960008
... | [
[
2.545472000893525,
0,
7.21073531696805e-16
],
[
-1.2727360004467627,
2.2044430006718407,
1.558651848123182e-16
],
[
0,
0,
12.285702
]
] | [
27,
27,
27,
27,
27,
27,
1,
1
] | [
1,
1,
1
] | -0.041173 | 0 | 0 | 194 | 194 | [
"Co",
"H"
] |
mp-1018804 | mp-1018804 | MnS2 | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25803300
_cell_length_b 4.68157300
_cell_length_c 5.55288100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25803300
_cell_length_b 4.68157300
_cell_length_c 5.55288100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
1.6290164999999999,
2.3407865,
2.7764405000000005
],
[
0,
0,
0
],
[
1.6290164999999999,
3.268384011074,
0.7308590914580004
],
[
1.6290165,
1.413188988926,
4.822021908542
],
[
-5.679896614169129e-17,
0.9275975110740001,
2.045581408542
],... | [
[
3.258033,
0,
1.9949698424832244e-16
],
[
-2.866636694712336e-16,
4.681573,
2.866636694712336e-16
],
[
0,
0,
5.552881
]
] | [
25,
25,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.856375 | 0 | 0.033145 | 58 | 58 | [
"Mn",
"S"
] |
mp-1113280 | mp-1113280 | Cs2AlInCl6 | # generated using pymatgen
data_Cs2AlInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69190191
_cell_length_b 7.69190191
_cell_length_c 7.69190191
_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_Cs2AlInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87799200
_cell_length_b 10.87799200
_cell_length_c 10.87799200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.220460819159349,
1.5701029025866131,
3.8459509550000006
],
[
6.6613824574780445,
4.710308707759834,
11.537852865000001
],
[
0,
0,
0
],
[
4.440921638318697,
3.1402058051732236,
7.69190191
],
[
3.1842607195587402,
4.917392719787787,
5.515... | [
[
6.6613824574780445,
0,
3.845950955000001
],
[
2.220460819159348,
6.2804116103464445,
3.8459509550000006
],
[
0,
0,
7.6919019099999995
]
] | [
55,
55,
13,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.963209 | 3.1453 | 0.046392 | 225 | 225 | [
"Al",
"Cl",
"Cs",
"In"
] |
mp-1212191 | mp-1212191 | HfNiAs | # generated using pymatgen
data_HfNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86170400
_cell_length_b 6.45593100
_cell_length_c 7.28926500
_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_HfNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86170400
_cell_length_b 6.45593100
_cell_length_c 7.28926500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9654259999999998,
3.15333493764,
1.3769858940900002
],
[
2.896278,
3.3025960623599997,
5.912279105910001
],
[
2.896278,
0.07463056236,
5.021618394090001
],
[
0.9654259999999996,
6.381300437639999,
2.2676466059100004
],
[
0.9654259999999997,
... | [
[
3.861704,
0,
2.364611721427265e-16
],
[
-3.9531176173330854e-16,
6.455931,
3.9531176173330854e-16
],
[
0,
0,
7.289265
]
] | [
72,
72,
72,
72,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.794992 | 0 | 0 | 62 | 62 | [
"As",
"Hf",
"Ni"
] |
mp-1205298 | mp-1205298 | Tb2Si3 | # generated using pymatgen
data_Tb2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95573900
_cell_length_b 4.14650400
_cell_length_c 12.47707062
_cell_angle_alpha 99.56491632
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14650400
_cell_length_b 24.60722800
_cell_length_c 3.95573900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.96680425,
1.7586142414062427,
10.43641139469531
],
[
0.9889347499999999,
2.3302449314963742,
1.3516555343231975
],
[
2.96680425,
2.874660174931666,
4.5824740154954355
],
[
0.9889347499999999,
1.2141989979709509,
7.205592913523073
],
[
2.9668042... | [
[
3.955739,
0,
2.422191552306176e-16
],
[
-2.503704149129742e-16,
4.088859172902617,
-0.689003690981491
],
[
0,
0,
12.47707062
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.6407 | 0 | 0 | 63 | 63 | [
"Si",
"Tb"
] |
mp-1070955 | mp-1070955 | SmSiNi4 | # generated using pymatgen
data_SmSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87147085
_cell_length_b 4.87147085
_cell_length_c 3.94805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.30464813
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14098800
_cell_length_b 8.27618000
_cell_length_c 3.94805400
_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
],
[
1.9740269999999998,
2.183516198704799,
1.3563540880325329
],
[
-1.755467278657514e-16,
2.8668956304458377,
0.25622096480605044
],
[
3.948054,
1.5001367669637604,
2.456487211259015
],
[
1.974027,
0,
2.435735425
],
[
1.... | [
[
3.948054,
0,
2.4174858469804524e-16
],
[
-2.674036123630228e-16,
4.367032397409598,
-2.158762673934934
],
[
0,
0,
4.87147085
]
] | [
62,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.575327 | 0 | 0 | 65 | 65 | [
"Ni",
"Si",
"Sm"
] |
mp-8324 | mp-8324 | Dy2S2O | # generated using pymatgen
data_Dy2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91332900
_cell_length_b 6.88150900
_cell_length_c 8.29044347
_cell_angle_alpha 80.68421003
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88150900
_cell_length_b 6.91332900
_cell_length_c 8.29044347
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.31578997
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6980677224947365,
0.371923273542,
0.8673635972489622
],
[
1.6973071585213888,
3.828587773542,
6.866105055874202
],
[
5.092682039537515,
6.541405726458,
6.3091302389973665
],
[
5.093442603510862,
3.084741226458,
0.3103887803721267
],
[
2.1819901... | [
[
6.790749762032251,
0,
-1.1139496337536714
],
[
-4.233193115651286e-16,
6.913329,
4.233193115651286e-16
],
[
0,
0,
8.29044347
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.971812 | 2.586 | 0.007844 | 14 | 14 | [
"Dy",
"O",
"S"
] |
mp-5853 | mp-5853 | LiSi2N3 | # generated using pymatgen
data_LiSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34706893
_cell_length_b 5.34706893
_cell_length_c 4.81172800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25033350
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32682400
_cell_length_b 9.27305401
_cell_length_c 4.81172800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0037242774720008544,
1.5729124980503741,
4.443523232480306
],
[
2.4095882774720008,
3.046059813151108,
3.597286763495669
],
[
0.06282673249600058,
3.0995937022379327,
1.7941738377381098
],
[
2.4686907324960004,
1.5193786089635495,
0.8995672282378652
... | [
[
4.811728,
0,
2.9463336467838476e-16
],
[
1.768405281187626e-15,
4.618972311201482,
-2.6533278640240243
],
[
0,
0,
5.34706893
]
] | [
3,
3,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.324883 | 5.0687 | 0 | 36 | 36 | [
"Li",
"Si",
"N"
] |
mp-1024999 | mp-1024999 | HoCr2Si2C | # generated using pymatgen
data_HoCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96108900
_cell_length_b 3.96108900
_cell_length_c 5.21765800
_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_HoCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96108900
_cell_length_b 3.96108900
_cell_length_c 5.21765800
_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,
2.608829
],
[
-1.2127337412469476e-16,
1.9805445,
1.2127337412469476e-16
],
[
1.9805445,
0,
1.2127337412469476e-16
],
[
1.9805444999999997,
1.9805445,
1.4127539507120004
],
[
1.9805444999999997,
1.9805445,
3.8049040492880004
],
... | [
[
3.961089,
0,
2.425467482493895e-16
],
[
-2.425467482493895e-16,
3.961089,
2.425467482493895e-16
],
[
0,
0,
5.217658
]
] | [
67,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.434312 | 0 | 0 | 123 | 123 | [
"Ho",
"Cr",
"Si",
"C"
] |
mp-1018711 | mp-1018711 | GdZnIn | # generated using pymatgen
data_GdZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72405916
_cell_length_b 4.72405916
_cell_length_c 7.32275900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72405916
_cell_length_b 4.72405916
_cell_length_c 7.32275900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.6613795
],
[
0,
0,
0
],
[
2.362029999499246,
1.3637183331141813,
1.8306897500000008
],
[
-5.448996808950129e-16,
2.7274366662283636,
5.49206925
],
[
2.362029999499246,
1.3637183331141813,
5.492069250000001
],
[
-5.44899680... | [
[
4.7240599989984915,
0,
1.3382172839574414e-15
],
[
-2.3620299994992466,
4.091154999342545,
2.892651964638367e-16
],
[
0,
0,
7.322759
]
] | [
64,
64,
30,
30,
49,
49
] | [
1,
1,
1
] | -0.446467 | 0 | 0 | 194 | 194 | [
"Gd",
"In",
"Zn"
] |
mp-1246413 | mp-1246413 | MgV3CrS8 | # generated using pymatgen
data_MgV3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96194620
_cell_length_b 7.07710193
_cell_length_c 6.96371915
_cell_angle_alpha 60.46589820
_cell_angle_beta 59.95113777
_cell_angle_gamma 60.47660504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgV3CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96070447
_cell_length_b 6.96070447
_cell_length_c 17.45980809
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.9821575486784497,
3.5841042022601446,
7.097363659999843
],
[
1.9855773864554929,
2.6051779605833607,
3.553256563528648
],
[
2.8950582846134827,
0.09480580420869034,
5.058641289378317
],
[
0.22822946294075172,
0.09500539537544425,
3.552271914024557
],... | [
[
6.057382503887495,
0,
3.4230928249908565
],
[
3.9936191105629604,
5.7026047644325395,
0.00043830588998073277
],
[
0,
0,
7.0704691093253595
]
] | [
12,
23,
23,
23,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.205308 | 0 | 0.047284 | 160 | 160 | [
"Cr",
"Mg",
"S",
"V"
] |
mp-19959 | mp-19959 | LuTiGe | # generated using pymatgen
data_LuTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00991300
_cell_length_b 4.00991300
_cell_length_c 7.51118600
_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_LuTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00991300
_cell_length_b 4.00991300
_cell_length_c 7.51118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.22768178007734e-16,
2.0049565,
2.568179650004
],
[
2.0049565,
0,
4.943006349996
],
[
2.0049565,
2.0049565,
2.45536356015468e-16
],
[
0,
0,
0
],
[
2.0049565,
0,
1.899744185492
],
[
-1.22768178007734e-16,
2.0049565,
5.611... | [
[
4.009913,
0,
2.45536356015468e-16
],
[
-2.45536356015468e-16,
4.009913,
2.45536356015468e-16
],
[
0,
0,
7.511186
]
] | [
71,
71,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.697976 | 0 | 0 | 129 | 129 | [
"Ge",
"Lu",
"Ti"
] |
mp-1227269 | mp-1227269 | CeTl2InSe4 | # generated using pymatgen
data_CeTl2InSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75753981
_cell_length_b 6.75753981
_cell_length_c 6.75753981
_cell_angle_alpha 66.01542902
_cell_angle_beta 72.73721393
_cell_angle_gamma 107.26278607
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeTl2InSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01414200
_cell_length_b 8.01414200
_cell_length_c 7.36236600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.0114249370887394,
4.066335199729156,
1.3734382809949919
],
[
2.215144036234339,
4.0663351997291555,
-3.0079974358984525
],
[
0.7383813454114461,
1.3554450665763846,
5.754873998033848
],
[
3.9649503187345236,
1.3554450665763853,
1.3734382811404044
],... | [
[
6.453137946646156,
0,
-2.0053316237868897
],
[
-3.4996125650003713,
5.421780266305541,
-2.005331624077714
],
[
0,
0,
6.75753981
]
] | [
58,
81,
81,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.055602 | 0 | 0.066404 | 121 | 121 | [
"Ce",
"In",
"Se",
"Tl"
] |
mp-571342 | mp-571342 | TiGa2 | # generated using pymatgen
data_TiGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53285164
_cell_length_b 12.53285164
_cell_length_c 12.53285164
_cell_angle_alpha 161.93558453
_cell_angle_beta 161.93558453
_cell_angle_gamma 25.65504499
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TiGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93505600
_cell_length_b 3.93505600
_cell_length_c 24.44013399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.186194633159621,
3.2094239460523015,
7.462186895067652
],
[
0.6096364115885398,
2.6181081493529295,
3.8351386125192866
],
[
2.182310218939997,
2.238168596818096,
1.19576107499224
],
[
1.605751997368915,
1.6468528001187246,
10.101564432443876
],
[
... | [
[
3.8862622797152073,
0,
-0.6177630664327676
],
[
-0.09820006340629522,
3.8850213969368212,
-0.6177630661311196
],
[
0,
0,
12.532851640000002
]
] | [
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.437706 | 0 | 0 | 141 | 141 | [
"Ti",
"Ga"
] |
mp-5072 | mp-5072 | Rb2HgO2 | # generated using pymatgen
data_Rb2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80863328
_cell_length_b 7.80863328
_cell_length_c 7.80863328
_cell_angle_alpha 148.49530270
_cell_angle_beta 148.49530270
_cell_angle_gamma 45.15472827
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23977400
_cell_length_b 4.23977400
_cell_length_c 14.42039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.503489890092887,
2.711276807367586,
1.0666796866296755
],
[
1.252385321770066,
1.3563319309736803,
4.4399267316834
],
[
0,
0,
0
],
[
3.2338423602909097,
3.5022477321904764,
3.6559079374048435
],
[
0.5220328515720438,
0.565361006150791,
... | [
[
4.080545509080414,
0,
-1.1510134305066242
],
[
-0.32467029721746093,
4.067608738341267,
-1.1510134311802993
],
[
0,
0,
7.80863328
]
] | [
37,
37,
80,
8,
8
] | [
1,
1,
1
] | -1.304797 | 2.03 | 0 | 139 | 139 | [
"Rb",
"Hg",
"O"
] |
mp-30571 | mp-30571 | Tl2Au | # generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01487469
_cell_length_b 6.01487469
_cell_length_c 6.01487469
_cell_angle_alpha 103.26744526
_cell_angle_beta 103.26744526
_cell_angle_gamma 122.75218168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46670200
_cell_length_b 7.46670200
_cell_length_c 5.76295000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.323277990670122,
4.275213473553169,
6.458424241065055
],
[
4.5773887546889,
2.639877808197704,
3.6425539382956784
],
[
3.0105417989651553,
2.639877808197704,
6.513503370521419
],
[
1.2646525629839342,
1.0045421428422396,
3.697633067752041
],
[
... | [
[
5.0586203685816535,
0,
2.760788412260362
],
[
2.5293101850724025,
5.279755616395408,
1.3803942065567345
],
[
0,
0,
6.01487469
]
] | [
81,
81,
81,
81,
79,
79
] | [
1,
1,
1
] | -0.038165 | 0 | 0 | 140 | 140 | [
"Tl",
"Au"
] |
mp-1113565 | mp-1113565 | Cs2InAgI6 | # generated using pymatgen
data_Cs2InAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50542826
_cell_length_b 8.50542826
_cell_length_c 8.50542826
_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_Cs2InAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.02849200
_cell_length_b 12.02849200
_cell_length_c 12.02849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.455305647742024,
1.7361632734040109,
4.252714129999999
],
[
7.365916943226075,
5.208489820212041,
12.75814239
],
[
0,
0,
0
],
[
4.910611295484051,
3.4723265468080258,
8.505428259999999
],
[
3.6732943885835243,
5.222156897500277,
6.36233... | [
[
7.365916943226075,
0,
4.252714130000001
],
[
2.455305647742025,
6.944653093616056,
4.25271413
],
[
0,
0,
8.505428259999999
]
] | [
55,
55,
49,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.08867 | 0.0081 | 0.053595 | 225 | 225 | [
"Ag",
"Cs",
"I",
"In"
] |
mp-30581 | mp-30581 | Hf2Cu | # generated using pymatgen
data_Hf2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02918394
_cell_length_b 6.02918394
_cell_length_c 6.02918394
_cell_angle_alpha 149.50150849
_cell_angle_beta 149.50150849
_cell_angle_gamma 43.67362984
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17157400
_cell_length_b 3.17157400
_cell_length_c 11.19314400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9730491079848902,
1.048265268881973,
3.56928795535543
],
[
1.8594437616102562,
2.0031777417399885,
0.7915306236470198
],
[
0,
0,
0
]
] | [
[
3.059905373236922,
0,
-0.8341826807151712
],
[
-0.22741250364177518,
3.051443010621962,
-0.8341826802823775
],
[
0,
0,
6.029183939999999
]
] | [
72,
72,
29
] | [
1,
1,
1
] | -0.157785 | 0 | 0 | 139 | 139 | [
"Hf",
"Cu"
] |
mp-1025498 | mp-1025498 | Tb2CBr | # generated using pymatgen
data_Tb2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70152552
_cell_length_b 3.70152552
_cell_length_c 14.26444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999151
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70152552
_cell_length_b 3.70152552
_cell_length_c 14.26444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8507629975015412,
1.068538331984938,
5.845782298230001
],
[
-6.296911122168835e-17,
2.1370766639698764,
8.41865970177
],
[
-6.296911122168835e-17,
2.1370766639698764,
12.978003298230002
],
[
1.8507629975015412,
1.068538331984938,
1.2864387017700003
]... | [
[
3.701525995003082,
0,
1.048556975267255e-15
],
[
-1.850762997501541,
3.2056149959548144,
2.266530690015121e-16
],
[
0,
0,
14.264442
]
] | [
65,
65,
65,
65,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.1076 | 0 | 0 | 194 | 194 | [
"Br",
"C",
"Tb"
] |
mp-2038 | mp-2038 | Sm3S4 | # generated using pymatgen
data_Sm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34229328
_cell_length_b 7.34229328
_cell_length_c 7.34229328
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47815000
_cell_length_b 8.47815000
_cell_length_c 8.47815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.4326487807296242,
2.2481090096709364,
-0.6118577734011532
],
[
0.43264878072962404,
3.7468483494515596,
3.0592888665988465
],
[
-2.1632439036481204,
5.245587689232185,
-0.6118577729942354
],
[
3.4611902458369923,
4.496218019341872,
0.611857772790775
... | [
[
6.9223804916739855,
0,
-2.4474310944184485
],
[
-3.461190245836993,
5.994957359122496,
-2.447431092790776
],
[
0,
0,
7.34229328
]
] | [
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.298178 | 0 | 0.042556 | 220 | 220 | [
"S",
"Sm"
] |
mp-1184976 | mp-1184976 | Li2CdAg | # generated using pymatgen
data_Li2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60081856
_cell_length_b 4.60081856
_cell_length_c 4.60081856
_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_Li2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50654001
_cell_length_b 6.50654001
_cell_length_c 6.50654001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.98442575116294,
2.817414467781617,
6.901227839999999
],
[
1.3281419170543147,
0.9391381559272046,
2.3004092800000002
],
[
0,
0,
0
],
[
2.6562838341086272,
1.8782763118544104,
4.60081856
]
] | [
[
3.9844257511629393,
0,
2.3004092799999993
],
[
1.328141917054314,
3.7565526237088234,
2.3004092799999993
],
[
0,
0,
4.60081856
]
] | [
3,
3,
48,
47
] | [
1,
1,
1
] | -0.239028 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Li"
] |
mp-1211143 | mp-1211143 | LiEuP | # generated using pymatgen
data_LiEuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28538800
_cell_length_b 7.27762200
_cell_length_c 8.12447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiEuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28538800
_cell_length_b 7.27762200
_cell_length_c 8.12447700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.0713469999999998,
4.653951937535999,
4.544190600117
],
[
3.214041,
2.623670062464,
3.5802863998830006
],
[
3.2140409999999995,
6.262481062464,
0.4819521001170006
],
[
1.071347,
1.015140937536,
7.642524899883001
],
[
1.0713469999999998,
3.81... | [
[
4.285388,
0,
2.624043348652239e-16
],
[
-4.45625824385218e-16,
7.277622,
4.45625824385218e-16
],
[
0,
0,
8.124477
]
] | [
3,
3,
3,
3,
63,
63,
63,
63,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.000183 | 0 | 0 | 62 | 62 | [
"Eu",
"Li",
"P"
] |
mp-546295 | mp-546295 | Sr2CuOsO6 | # generated using pymatgen
data_Sr2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43651758
_cell_length_b 5.43536406
_cell_length_c 5.78635421
_cell_angle_alpha 117.99105093
_cell_angle_beta 117.99432626
_cell_angle_gamma 90.04692868
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CuOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43594082
_cell_length_b 5.43594082
_cell_length_c 8.65282130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.259227769144037,
1.1505408747824064,
0.34169144611370666
],
[
0.17937767893227446,
3.4527826618784565,
0.3418862169201864
],
[
-0.000004083438667989194,
0.000013809970609982579,
5.786068609582218
],
[
1.7193051239163915,
2.301661768330431,
-2.551262148... | [
[
4.799756470495848,
0,
-2.5505921447132494
],
[
-1.361146222663066,
4.603323536660862,
-2.5519437248895707
],
[
0,
0,
5.786105195939372
]
] | [
38,
38,
29,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.149206 | 0 | 0 | 87 | 87 | [
"Cu",
"O",
"Os",
"Sr"
] |
mp-8936 | mp-8936 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32193900
_cell_length_b 4.32193900
_cell_length_c 12.08256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32193900
_cell_length_b 4.32193900
_cell_length_c 12.08256500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.1609695,
0,
4.666467841475
],
[
-1.3232121906150283e-16,
2.1609695,
7.416097158525001
],
[
2.1609695,
0,
7.384332095140001
],
[
-1.3232121906150283e-16,
2.1609695,
4.69823290486
]
] | [
[
4.321939,
0,
2.6464243812300566e-16
],
[
-2.6464243812300566e-16,
4.321939,
2.6464243812300566e-16
],
[
0,
0,
12.082565
]
] | [
50,
50,
34,
34
] | [
1,
1,
1
] | -0.622283 | 1.6171 | 0.046266 | 129 | 129 | [
"Sn",
"Se"
] |
mp-1181636 | mp-1181636 | CuGeO3 | # generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02542032
_cell_length_b 8.25336200
_cell_length_c 5.96291265
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.90039487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02542032
_cell_length_b 5.96291265
_cell_length_c 8.25336200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5121652060964914,
1.4961461892958003,
4.122867946756
],
[
2.518438186684499,
1.4853056304790981,
8.249548946756
],
[
2.523621259465487,
4.466757450253997,
4.130494053244001
],
[
2.5173482788774786,
4.477598009070698,
0.0038130532440010336
],
[
... | [
[
5.025420320000001,
0,
3.0771824546290345e-16
],
[
0.010366145561976348,
5.962903639549797,
3.651230945208881e-16
],
[
0,
0,
8.253362
]
] | [
29,
29,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.583694 | 0.2041 | 0.039667 | 53 | 53 | [
"Cu",
"Ge",
"O"
] |
mp-1184 | mp-1184 | La2C3 | # generated using pymatgen
data_La2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63737584
_cell_length_b 7.63737584
_cell_length_c 7.63737584
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81888199
_cell_length_b 8.81888199
_cell_length_c 8.81888199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.8484442073305316,
6.540410176847815e-16,
6.63029873233136
],
[
2.176071394989298,
3.769066216183206,
-2.279973080896576
],
[
0.3759246456620154,
5.584770674487623,
0.26581886605227156
],
[
-1.800146749327283,
3.1179456302236095,
1.748335348615248
],
... | [
[
7.200586997309131,
0,
-2.545791947795392
],
[
-3.6002934986545663,
6.235891260447219,
-2.5457919461023044
],
[
0,
0,
7.63737584
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.166781 | 0 | 0 | 220 | 220 | [
"C",
"La"
] |
mp-1210567 | mp-1210567 | MnZn13 | # generated using pymatgen
data_MnZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61372963
_cell_length_b 6.61372963
_cell_length_c 5.17824894
_cell_angle_alpha 81.45649664
_cell_angle_beta 81.45649664
_cell_angle_gamma 70.19328108
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82248800
_cell_length_b 7.60522400
_cell_length_c 5.17824894
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.46141634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5603938620056965,
0,
0.38464112176980597
],
[
4.110864884618593,
0.018464089035994696,
4.8810494793297945
],
[
1.6668186956335915,
6.16923330908558,
4.743013121452086
],
[
1.2459514326028234,
2.2048312753856703,
7.544549140338839
],
[
4.5317321... | [
[
5.120787724011393,
0,
0.7692822435396119
],
[
0.6568958562407904,
6.187697398121575,
2.241050727242269
],
[
0,
0,
6.61372963
]
] | [
25,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.021535 | 0 | 0 | 12 | 12 | [
"Mn",
"Zn"
] |
mp-1217901 | mp-1217901 | TaNbW | # generated using pymatgen
data_TaNbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29920059
_cell_length_b 7.10854314
_cell_length_c 2.84192201
_cell_angle_alpha 82.42015781
_cell_angle_beta 74.87742816
_cell_angle_gamma 22.70241403
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaNbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26483600
_cell_length_b 4.65262600
_cell_length_c 13.83713801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.202088544788497,
1.7601008710086519,
1.9249335666834146
],
[
1.7861391805866047,
2.6152691838905264,
6.313967832819058
],
[
0.5959860557538469,
0.8726441828176008,
4.4787267755785525
]
] | [
[
2.8170893225789038,
0,
-0.3748712589481549
],
[
-1.0249842241195282,
2.624004494853895,
-0.3748712608550926
],
[
0,
0,
7.108543139999999
]
] | [
73,
41,
74
] | [
1,
1,
1
] | -0.042847 | 0 | 0.002177 | 42 | 42 | [
"Nb",
"Ta",
"W"
] |
mp-1217435 | mp-1217435 | TbY2Ni6(B2C)3 | # generated using pymatgen
data_TbY2Ni6(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.87160275
_cell_length_b 15.87160275
_cell_length_c 15.87160275
_cell_angle_alpha 167.16736869
_cell_angle_beta 167.16736869
_cell_angle_gamma 18.18642277
_symmetry_Int_Tables_number 1
_chemical_formula_s... | # generated using pymatgen
data_TbY2Ni6(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54736400
_cell_length_b 3.54736400
_cell_length_c 31.34427400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.7402816652778996,
1.7624309472204938,
-0.3964247200484161
],
[
0.5800915680504127,
0.5874746324989017,
5.1583720430798214
],
[
2.9004717625053864,
2.937387261942086,
9.920381266823346
],
[
2.052635085573878,
0.29375494055892315,
2.38112841326047
],
... | [
[
3.5251437974640383,
0,
-0.3964247201194806
],
[
-0.044580466908239066,
3.524861894440988,
-0.3964247199773516
],
[
0,
0,
15.87160275
]
] | [
65,
39,
39,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5,
6,
6,
6
] | [
1,
1,
1
] | -0.506873 | 0 | 0.004488 | 139 | 139 | [
"B",
"C",
"Ni",
"Tb",
"Y"
] |
mp-1077270 | mp-1077270 | GdB2Ir3 | # generated using pymatgen
data_GdB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50305575
_cell_length_b 5.50305575
_cell_length_c 3.15015500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50305575
_cell_length_b 5.50305575
_cell_length_c 3.15015500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5750775,
0,
9.644568093920075e-17
],
[
1.5750775000000001,
1.58859540845777,
2.7515277898805057
],
[
1.5750775000000006,
3.17719081691554,
-1.7023898960914724e-7
],
[
3.1501550000000007,
2.382893112686655,
1.3757638098207583
],
[
3.150155000000... | [
[
3.150155,
0,
1.928913618784015e-16
],
[
1.824613996824147e-15,
4.76578622537331,
-2.7515281303584835
],
[
0,
0,
5.50305575
]
] | [
64,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.682206 | 0 | 0 | 191 | 191 | [
"B",
"Gd",
"Ir"
] |
mp-1078752 | mp-1078752 | SmCoGe2 | # generated using pymatgen
data_SmCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53528684
_cell_length_b 8.53528684
_cell_length_c 4.22380900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.34595462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22421600
_cell_length_b 16.53966399
_cell_length_c 4.22380900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.05595225,
0.4390347688594537,
1.719014264656829
],
[
3.1678567500000008,
3.653804437802809,
5.770964952235926
],
[
1.0559522500000003,
1.2958542854173722,
5.0738396126030985
],
[
3.1678567500000008,
2.796984921244891,
2.416139604289654
],
[
1.0... | [
[
4.223809,
0,
2.5863370860298916e-16
],
[
6.581787429718142e-16,
4.092839206662264,
-1.0453076231072462
],
[
0,
0,
8.53528684
]
] | [
62,
62,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.657045 | 0 | 0 | 63 | 63 | [
"Co",
"Ge",
"Sm"
] |
mp-1217373 | mp-1217373 | ThNb4O12 | # generated using pymatgen
data_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57615400
_cell_length_b 5.60465800
_cell_length_c 7.90657800
_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_ThNb4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57615400
_cell_length_b 5.60465800
_cell_length_c 7.90657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.219514764878,
2.802329,
4.299639245385321e-16
],
[
1.424194340832,
2.802329,
2.047851141468
],
[
4.209332707674,
0,
2.0465228363640002
],
[
4.209332707674,
0,
5.860055163636
],
[
1.424194340832,
2.802329,
5.858726858532
],
[
2.8... | [
[
5.576154,
0,
3.414409573826355e-16
],
[
-3.431863240007803e-16,
5.604658,
3.431863240007803e-16
],
[
0,
0,
7.906578
]
] | [
90,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.214413 | 1.6506 | 0.055131 | 25 | 25 | [
"Nb",
"O",
"Th"
] |
mp-570150 | mp-570150 | CaAlSi | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20560495
_cell_length_b 4.20560495
_cell_length_c 26.28603700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001496
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20560495
_cell_length_b 4.20560495
_cell_length_c 26.28603700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
17.536098719662
],
[
0,
0,
4.393080219662
],
[
0,
0,
21.892956780338
],
[
0,
0,
0
],
[
0,
0,
8.749938280338
],
[
0,
0,
13.1430185
],
[
2.1028019995136114,
1.214053666501245,
15.523245436387002
],
... | [
[
4.205603999027224,
0,
1.1913506522296315e-15
],
[
-2.1028019995136127,
3.6421609995037354,
2.575190320247882e-16
],
[
0,
0,
26.286037
]
] | [
20,
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.365389 | 0 | 0 | 194 | 194 | [
"Ca",
"Al",
"Si"
] |
mp-1179971 | mp-1179971 | Nd2Al2Fe15 | # generated using pymatgen
data_Nd2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47086642
_cell_length_b 6.47086642
_cell_length_c 6.47086656
_cell_angle_alpha 82.67557479
_cell_angle_beta 82.67557479
_cell_angle_gamma 82.67557900
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54797586
_cell_length_b 8.54797586
_cell_length_c 12.55568969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.488346329221013,
2.2212290310431575,
2.828660822219958
],
[
4.655423061406716,
4.1556758938059986,
5.292114152286415
],
[
0.7315719919860136,
0.6530397026390284,
0.8316242028142737
],
[
6.412197398641716,
5.723865222210129,
7.2891507716921
],
[
... | [
[
6.418065345680027,
0,
0.824954207253187
],
[
0.7257040449477035,
6.376904924849157,
0.824954207253187
],
[
0,
0,
6.47086656
]
] | [
60,
60,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.035554 | 0 | 0.054829 | 166 | 166 | [
"Al",
"Fe",
"Nd"
] |
mp-7561 | mp-7561 | SrPd3O4 | # generated using pymatgen
data_SrPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338300
_cell_length_b 5.92338300
_cell_length_c 5.92338300
_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_SrPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338300
_cell_length_b 5.92338300
_cell_length_c 5.92338300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9616915,
2.9616915,
2.9616915000000006
],
[
0,
0,
0
],
[
4.44253725,
0,
2.9616915000000006
],
[
-1.8135130077684618e-16,
2.9616915,
1.4808457500000003
],
[
-1.8135130077684618e-16,
2.9616915,
4.44253725
],
[
1.48084575,
0,
... | [
[
5.923383,
0,
3.6270260155369235e-16
],
[
-3.6270260155369235e-16,
5.923383,
3.6270260155369235e-16
],
[
0,
0,
5.923383
]
] | [
38,
38,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.479255 | 0.0144 | 0 | 223 | 223 | [
"O",
"Pd",
"Sr"
] |
mp-1206270 | mp-1206270 | LuInNi4 | # generated using pymatgen
data_LuInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94886217
_cell_length_b 4.94886217
_cell_length_c 4.94886217
_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_LuInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99874800
_cell_length_b 6.99874800
_cell_length_c 6.99874800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.285840359047784,
3.0305467809656754,
7.423293255000001
],
[
0,
0,
0
],
[
4.2925719856383955,
1.5128934010775195,
4.94886217
],
[
2.857226906031855,
3.542777879342576,
4.94886217
],
[
2.139554366228587,
1.512893401077519,
3.7058168678637... | [
[
4.285840359047785,
0,
2.474431085
],
[
1.4286134530159278,
4.040729041287567,
2.4744310850000004
],
[
0,
0,
4.94886217
]
] | [
71,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.413224 | 0 | 0 | 216 | 216 | [
"In",
"Lu",
"Ni"
] |
mp-755659 | mp-755659 | DyHO2 | # generated using pymatgen
data_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54835600
_cell_length_b 5.00488200
_cell_length_c 11.11406900
_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_DyHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54835600
_cell_length_b 5.00488200
_cell_length_c 11.11406900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.887089,
0.380931578784,
9.500050557613001
],
[
0.8870889999999999,
2.121509421216,
3.9430160576130007
],
[
2.661267,
2.883372578784,
7.171052942387001
],
[
2.6612669999999996,
4.6239504212160005,
1.6140184423870005
],
[
0.887089,
0.59305349... | [
[
3.548356,
0,
2.172741408817653e-16
],
[
-3.0646063607051017e-16,
5.004882,
3.0646063607051017e-16
],
[
0,
0,
11.114069
]
] | [
66,
66,
66,
66,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.985444 | 4.5239 | 0.001218 | 62 | 62 | [
"Dy",
"H",
"O"
] |
mp-1220978 | mp-1220978 | NaMnCuSe2 | # generated using pymatgen
data_NaMnCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13552773
_cell_length_b 4.13552773
_cell_length_c 7.19320400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999576
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaMnCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13552773
_cell_length_b 4.13552773
_cell_length_c 7.19320400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.65226399845137e-17,
2.3876479971504674,
0.08692987034000065
],
[
2.067763997517976,
1.1938239985752335,
4.369648440676001
],
[
0,
0,
2.690215136776
],
[
0,
0,
5.338141427236
],
[
2.067763997517976,
1.1938239985752335,
1.9014659317680005... | [
[
4.135527995035951,
0,
1.171499735909417e-15
],
[
-2.067763997517975,
3.581471995725701,
2.53228039866481e-16
],
[
0,
0,
7.193204
]
] | [
11,
25,
29,
34,
34
] | [
1,
1,
1
] | -0.757493 | 0.4518 | 0.005217 | 156 | 156 | [
"Cu",
"Mn",
"Na",
"Se"
] |
mp-648519 | mp-648519 | ThMn4(CuO4)3 | # generated using pymatgen
data_ThMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49381701
_cell_length_b 6.49381701
_cell_length_c 6.49381701
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_ThMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49841400
_cell_length_b 7.49841400
_cell_length_c 7.49841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-4.440892098500626e-16,
5.302179385688382,
3.2469085049999995
],
[
3.0612146962974953,
5.302179385688382,
-1.0823028354798607
],
[
1.5306073481487477,
2.651089692844191,
1.0823028347600698
],
[
4.591822044446244,
2.65108969284419... | [
[
6.1224293925949915,
0,
-2.1646056709597192
],
[
-3.061214696297496,
5.302179385688382,
-2.1646056695201406
],
[
0,
0,
6.49381701
]
] | [
90,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.949012 | 0 | 0.035532 | 204 | 204 | [
"Cu",
"Mn",
"O",
"Th"
] |
mp-1205619 | mp-1205619 | Nd2CdRh2 | # generated using pymatgen
data_Nd2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58032600
_cell_length_b 7.58032600
_cell_length_c 3.98634700
_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_Nd2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58032600
_cell_length_b 7.58032600
_cell_length_c 3.98634700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9931734999999997,
5.081047035844,
1.2908840358440008
],
[
1.9931734999999997,
2.4992789641560007,
6.289441964156001
],
[
1.9931735,
1.2908840358440004,
2.4992789641560007
],
[
1.9931734999999995,
6.289441964156,
5.0810470358440005
],
[
0,
0... | [
[
3.986347,
0,
2.4409335469203267e-16
],
[
-4.64161098619673e-16,
7.580326,
4.64161098619673e-16
],
[
0,
0,
7.580326
]
] | [
60,
60,
60,
60,
48,
48,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.593626 | 0 | 0 | 127 | 127 | [
"Cd",
"Nd",
"Rh"
] |
mp-567996 | mp-567996 | Nb5Si3 | # generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57901137
_cell_length_b 7.57901137
_cell_length_c 7.57901137
_cell_angle_alpha 96.52392615
_cell_angle_beta 96.52392615
_cell_angle_gamma 140.60272683
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09108800
_cell_length_b 10.09108800
_cell_length_c 5.10935800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.100213350019091,
6.112791685877159,
3.7057122701968455
],
[
2.060456145453474,
2.1067780542725316,
1.8239490182343918
],
[
3.115313215914586,
1.0226850706529171,
6.4566379326114935
],
[
2.4051755217637236,
3.5677383782650383,
4.650618629192769
],
[... | [
[
4.81035104481246,
0,
1.722225888845603
],
[
2.4051755211212176,
7.1354767565300765,
0.861112943962736
],
[
0,
0,
7.57901137
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.611573 | 0 | 0.041022 | 140 | 140 | [
"Nb",
"Si"
] |
mp-1099 | mp-1099 | NiGe | # generated using pymatgen
data_NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49685600
_cell_length_b 5.37113300
_cell_length_c 5.81585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49685600
_cell_length_b 5.37113300
_cell_length_c 5.81585200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | [
[
0.8742139999999998,
2.7204358954360006,
4.012943695852
],
[
2.622642,
2.650697104564,
1.8029083041480003
],
[
0.874214,
0.034869395436000004,
4.710834304147999
],
[
2.6226419999999995,
5.336263604564,
1.1050176958520004
],
[
0.8742139999999998,
... | [
[
3.496856,
0,
2.1412067537396086e-16
],
[
-3.2888704181223605e-16,
5.371133,
3.2888704181223605e-16
],
[
0,
0,
5.815852
]
] | [
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.304973 | 0 | 0 | 62 | 62 | [
"Ni",
"Ge"
] |
mp-1183998 | mp-1183998 | Ga3Tc | # generated using pymatgen
data_Ga3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90166327
_cell_length_b 4.90166327
_cell_length_c 4.90166327
_cell_angle_alpha 133.77261128
_cell_angle_beta 133.77261128
_cell_angle_gamma 67.44338465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga3Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84836400
_cell_length_b 3.84836400
_cell_length_c 8.15385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
2.4933862621045346,
0.8700547082931448,
0.9401295873184883
],
[
0.4012648606159901,
2.6101641248794354,
0.9401295872185702
],
[
1.447325561360263,
1.7401094165862896,
3.390961222268529
],
[
0,
0,
0
]
] | [
[
3.5394469628488068,
0,
-1.5107020476315527
],
[
-0.6447958401282822,
3.4802188331725805,
-1.5107020478313888
],
[
0,
0,
4.90166327
]
] | [
31,
31,
31,
43
] | [
1,
1,
1
] | -0.05732 | 0 | 0 | 139 | 139 | [
"Ga",
"Tc"
] |
mp-1227325 | mp-1227325 | BaSrMgTeO6 | # generated using pymatgen
data_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74800880
_cell_length_b 5.74800880
_cell_length_c 5.74800880
_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_BaSrMgTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12891200
_cell_length_b 8.12891200
_cell_length_c 8.12891200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.659307213992168,
1.173307383085619,
2.8740043999999982
],
[
4.977921641976505,
3.51992214925686,
8.6220132
],
[
0,
0,
0
],
[
3.3186144279843366,
2.3466147661712395,
5.748008799999998
],
[
4.912578123889494,
3.4737173045109486,
5.7480087... | [
[
4.977921641976506,
0,
2.8740044000000005
],
[
1.6593072139921679,
4.693229532342481,
2.8740044
],
[
0,
0,
5.748008799999999
]
] | [
56,
38,
12,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.685521 | 1.9918 | 0.007189 | 216 | 216 | [
"Ba",
"Mg",
"O",
"Sr",
"Te"
] |
mp-569054 | mp-569054 | La2Co3 | # generated using pymatgen
data_La2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69328602
_cell_length_b 5.69328602
_cell_length_c 7.74250400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.14858681
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79878800
_cell_length_b 10.32597000
_cell_length_c 7.74250400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.921690883082302e-16,
1.5535525131735164,
3.1877205193680003
],
[
2.3993940008177246,
3.609432489164507,
4.554783480632002
],
[
2.399394000817724,
1.5535525131735157,
0.683531480632001
],
[
-7.623955778774261e-16,
3.609432489164507,
7.058972519368001
... | [
[
4.79878800163545,
0,
1.3593860042416028e-15
],
[
-2.3993940008177255,
5.162985002338023,
3.4861322505116874e-16
],
[
0,
0,
7.742504
]
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.090976 | 0 | 0 | 64 | 64 | [
"La",
"Co"
] |
mp-763249 | mp-763249 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64159616
_cell_length_b 5.64159616
_cell_length_c 7.26380136
_cell_angle_alpha 74.24865695
_cell_angle_beta 74.24865695
_cell_angle_gamma 73.91720359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01606200
_cell_length_b 6.78388200
_cell_length_c 7.26380136
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.86003731
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.45681573818275,
3.5654601691585137,
8.200867463764801
],
[
4.317821044978645,
3.45426417824108,
4.268148094177475
],
[
2.2477132393946757,
1.7981744136498008,
5.861109418812002
],
[
2.240025523763692,
1.792024228072404,
2.326466930467824
],
[
6... | [
[
5.42974786865262,
0,
1.5314846768378283
],
[
1.1918848884387796,
5.297317465458243,
1.5314846768378283
],
[
0,
0,
7.26380136
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.082171 | 0.7463 | 0.057651 | 8 | 8 | [
"Co",
"F",
"O"
] |
mp-1220376 | mp-1220376 | Nd2FeSb4 | # generated using pymatgen
data_Nd2FeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43058900
_cell_length_b 4.43058900
_cell_length_c 9.59720000
_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_Nd2FeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43058900
_cell_length_b 4.43058900
_cell_length_c 9.59720000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3564766592968682e-16,
2.2152945,
2.2883275764000004
],
[
2.2152945,
0,
7.3088724236000004
],
[
2.2152945,
2.2152945,
2.7129533185937364e-16
],
[
-1.3564766592968682e-16,
2.2152945,
8.4074543104
],
[
2.2152945,
0,
1.1897456896000003
]... | [
[
4.430589,
0,
2.7129533185937364e-16
],
[
-2.7129533185937364e-16,
4.430589,
2.7129533185937364e-16
],
[
0,
0,
9.5972
]
] | [
60,
60,
26,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.744903 | 0 | 0.062627 | 115 | 115 | [
"Fe",
"Nd",
"Sb"
] |
mp-2011 | mp-2011 | UP | # generated using pymatgen
data_UP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93443688
_cell_length_b 3.93443688
_cell_length_c 3.93443688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP
_... | # generated using pymatgen
data_UP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56413400
_cell_length_b 5.56413400
_cell_length_c 5.56413400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP
_... | [
[
0,
0,
0
],
[
2.2715481917775904,
1.6062271301979738,
3.934436879999999
]
] | [
[
3.407322287666387,
0,
1.9672184399999995
],
[
1.1357740958887947,
3.21245426039595,
1.9672184400000001
],
[
0,
0,
3.9344368799999994
]
] | [
92,
15
] | [
1,
1,
1
] | -0.967976 | 0 | 0 | 225 | 225 | [
"U",
"P"
] |
mp-1077510 | mp-1077510 | PrSiGe | # generated using pymatgen
data_PrSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27479431
_cell_length_b 8.27479431
_cell_length_c 8.27479431
_cell_angle_alpha 151.04385401
_cell_angle_beta 150.35975068
_cell_angle_gamma 41.91486541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13755400
_cell_length_b 4.23314200
_cell_length_c 15.45477399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3054644576971348,
2.527505490177182,
5.055837664535424
],
[
2.421112080725315,
1.5552535769643632,
1.101753307245766
],
[
3.1470715951306594,
0.15606754810055262,
3.913268731040248
],
[
0.5795049432917899,
3.9266915190409923,
2.244322240740944
],
[... | [
[
4.006159307163897,
0,
-1.0344277116548266
],
[
-0.27958276874144805,
4.082759067141545,
-1.0827756265639823
],
[
0,
0,
8.27479431
]
] | [
59,
59,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.582925 | 0 | 0.034773 | 74 | 74 | [
"Ge",
"Pr",
"Si"
] |
mp-752867 | mp-752867 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88858047
_cell_length_b 4.88858047
_cell_length_c 4.58689255
_cell_angle_alpha 88.62479000
_cell_angle_beta 88.62479000
_cell_angle_gamma 59.82508290
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47472201
_cell_length_b 4.87565000
_cell_length_c 4.58689255
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.58660979
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.483798141624799,
1.5057276694091057,
2.4059543437573883
],
[
1.0418833941826682,
2.8301284089785024,
-0.12218645902695248
],
[
4.549323773070195,
2.624224517499368,
-1.6199882471465015
],
[
2.271804725127041,
1.518962718214931,
-0.9290100213214779
],... | [
[
4.58557137453484,
0,
-0.11008376034709257
],
[
-0.05836897667122736,
4.225749938003002,
-2.4313768692181243
],
[
0,
0,
4.88858047
]
] | [
23,
23,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.976331 | 0.7226 | 0.07024 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-13541 | mp-13541 | Sr2Mg(BO3)2 | # generated using pymatgen
data_Sr2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25210341
_cell_length_b 5.25210341
_cell_length_c 6.19853982
_cell_angle_alpha 65.29687358
_cell_angle_beta 65.29687358
_cell_angle_gamma 59.26786887
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2Mg(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13028001
_cell_length_b 5.19387600
_cell_length_c 6.19853982
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.73798114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-3.413442372075132e-17,
2.3270995924512166,
3.7741241875349796
],
[
2.596938001755791,
1.6757413095190137,
0.22947418498073344
],
[
2.5969380017557904,
0,
3.09926991
],
[
-5.959619040092343e-16,
0.49917027183929547,
1.3656718333265196
],
[
2.5969... | [
[
5.193876003511581,
0,
3.1803318114343523e-16
],
[
-2.5969380017557904,
4.002840901970232,
-2.1949414474842865
],
[
0,
0,
6.19853982
]
] | [
38,
38,
12,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.188152 | 4.5812 | 0 | 12 | 12 | [
"B",
"Mg",
"O",
"Sr"
] |
mp-976931 | mp-976931 | LuAlAg2 | # generated using pymatgen
data_LuAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77713563
_cell_length_b 4.77713563
_cell_length_c 4.77713563
_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_LuAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75589000
_cell_length_b 6.75589000
_cell_length_c 6.75589000
_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
],
[
2.7580805419358523,
1.9502574542615099,
4.77713563
],
[
1.3790402709679261,
0.9751287271307549,
2.3885678150000005
],
[
4.137120812903778,
2.925386181392264,
7.165703444999999
]
] | [
[
4.137120812903779,
0,
2.3885678149999996
],
[
1.379040270967925,
3.900514908523018,
2.388567815
],
[
0,
0,
4.777135629999999
]
] | [
71,
13,
47,
47
] | [
1,
1,
1
] | -0.328342 | 0 | 0 | 225 | 225 | [
"Ag",
"Al",
"Lu"
] |
mp-545359 | mp-545359 | KNa2CuO2 | # generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29138615
_cell_length_b 6.29138615
_cell_length_c 6.29138615
_cell_angle_alpha 139.15754315
_cell_angle_beta 139.15754315
_cell_angle_gamma 59.13471186
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KNa2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39037200
_cell_length_b 4.39037200
_cell_length_c 10.94419600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.029071702040065,
2.3328664073612346,
-0.8415579947971723
],
[
3.024019708266809,
1.1115446023186417,
1.8307456256452472
],
[
0.6816204171068468,
3.148907779705354,
1.830745625388032
],
[
3.5274817601960433,
4.05561996289589,
3.182980573636483
],
[
... | [
[
4.11444931381421,
0,
-1.5318854893278566
],
[
-0.5703492685057148,
4.074726354773424,
-1.5318854898422882
],
[
0,
0,
6.29138615
]
] | [
19,
11,
11,
29,
8,
8
] | [
1,
1,
1
] | -1.344854 | 1.6028 | 0 | 107 | 107 | [
"Cu",
"K",
"Na",
"O"
] |
mp-505502 | mp-505502 | Ce(PRh)2 | # generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863900
_cell_length_b 4.15863900
_cell_length_c 9.55139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863900
_cell_length_b 4.15863900
_cell_length_c 9.55139400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0793195,
0,
7.101929457306
],
[
-1.2732159850398374e-16,
2.0793195,
2.449464542694
],
[
2.0793195,
2.0793195,
4.775697
],
[
2.0793195,
0,
1.3271279907240001
],
[
0,
0,
4.775697
],
[
-1.2732159850398374e-16,
2.0793195,
8.... | [
[
4.158639,
0,
2.546431970079675e-16
],
[
-2.546431970079675e-16,
4.158639,
2.546431970079675e-16
],
[
0,
0,
9.551394
]
] | [
58,
58,
15,
15,
15,
15,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.121195 | 0 | 0 | 129 | 129 | [
"Ce",
"P",
"Rh"
] |
mp-1210092 | mp-1210092 | NaBi(MoO4)2 | # generated using pymatgen
data_NaBi(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93707613
_cell_length_b 6.93707613
_cell_length_c 6.93707613
_cell_angle_alpha 134.82608469
_cell_angle_beta 134.82608469
_cell_angle_gamma 65.80054501
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaBi(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32885600
_cell_length_b 5.32885600
_cell_length_c 11.64897800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.477233557797572,
1.2114726718274962,
1.4218035525840103
],
[
2.034346781670962,
2.4229453436549924,
4.890341617506301
],
[
0,
0,
0
],
[
0.5914600055443529,
3.634418015482489,
1.4218035524285901
],
[
1.8602272412865863,
2.880295660832622,
... | [
[
4.9201203339241815,
0,
-2.046734512338279
],
[
-0.8514267705822565,
4.845890687309986,
-2.04673451264912
],
[
0,
0,
6.93707613
]
] | [
11,
83,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999532 | 2.8815 | 0 | 82 | 82 | [
"Bi",
"Mo",
"Na",
"O"
] |
mp-861987 | mp-861987 | PaIn3 | # generated using pymatgen
data_PaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69749200
_cell_length_b 4.69749200
_cell_length_c 4.69749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PaIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69749200
_cell_length_b 4.69749200
_cell_length_c 4.69749200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.348746,
2.348746,
2.3487460000000002
],
[
2.348746,
0,
1.4381921354550744e-16
],
[
-1.4381921354550744e-16,
2.348746,
1.4381921354550744e-16
],
[
0,
0,
2.348746
]
] | [
[
4.697492,
0,
2.876384270910149e-16
],
[
-2.876384270910149e-16,
4.697492,
2.876384270910149e-16
],
[
0,
0,
4.697492
]
] | [
91,
49,
49,
49
] | [
1,
1,
1
] | -0.116028 | 0 | 0 | 221 | 221 | [
"In",
"Pa"
] |
mp-3605 | mp-3605 | Th(CoGe)2 | # generated using pymatgen
data_Th(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71540691
_cell_length_b 5.71540691
_cell_length_c 5.71540691
_cell_angle_alpha 137.41694813
_cell_angle_beta 137.41694813
_cell_angle_gamma 61.79715334
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15068200
_cell_length_b 4.15068200
_cell_length_c 9.80852601
_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
],
[
0.5263215301393367,
2.8668850373588257,
1.3505350800107967
],
[
2.7536918192952937,
0.9556283457862753,
1.350535080144794
],
[
2.079718704315823,
2.423695190690216,
-0.37887229185128607
],
[
1.2002946451188077,
1.3988181924548848... | [
[
3.8673769638732725,
0,
-1.5071683747882072
],
[
-0.5873636144386418,
3.8225133831451004,
-1.5071683750562015
],
[
0,
0,
5.71540691
]
] | [
90,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.619054 | 0 | 0 | 139 | 139 | [
"Th",
"Co",
"Ge"
] |
mp-12927 | mp-12927 | Ba(BeN)2 | # generated using pymatgen
data_Ba(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85114149
_cell_length_b 5.85114149
_cell_length_c 5.85114149
_cell_angle_alpha 121.97780124
_cell_angle_beta 121.97780124
_cell_angle_gamma 86.60717816
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67536200
_cell_length_b 5.67536200
_cell_length_c 8.51610000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.577641599034012,
3.542031141643373,
-1.2030767038775907
],
[
0.8592138663446706,
1.1806770472144574,
1.5493549287074695
],
[
0.07245470742935642,
1.7532251290742586,
4.474925673609246
],
[
2.9241787389706513,
0.6081289653546559,
-2.0850605441561396
]... | [
[
4.963250342520468,
0,
-2.7524316321799605
],
[
-1.5263948771417863,
4.722708188857831,
-2.7524316329901617
],
[
0,
0,
5.85114149
]
] | [
56,
56,
4,
4,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.108668 | 1.2393 | 0 | 140 | 140 | [
"Ba",
"Be",
"N"
] |
mp-1670 | mp-1670 | MnPt | # generated using pymatgen
data_MnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94014300
_cell_length_b 2.94014300
_cell_length_c 3.51311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94014300
_cell_length_b 2.94014300
_cell_length_c 3.51311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
1.4700715,
1.4700715,
1.7565570000000001
]
] | [
[
2.940143,
0,
1.8003183569927483e-16
],
[
-1.8003183569927483e-16,
2.940143,
1.8003183569927483e-16
],
[
0,
0,
3.513114
]
] | [
25,
78
] | [
1,
1,
1
] | -0.346314 | 0 | 0 | 123 | 123 | [
"Mn",
"Pt"
] |
mp-28424 | mp-28424 | K4P3 | # generated using pymatgen
data_K4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24523761
_cell_length_b 6.24523761
_cell_length_c 15.05199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.59660085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02085800
_cell_length_b 11.43691200
_cell_length_c 15.05199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5104290007197214,
3.4870458480620687,
13.375439145840001
],
[
-8.078412050777193e-16,
2.2314101531417423,
1.676550854160001
],
[
2.5104290007197214,
3.4870458480620687,
9.20254585416
],
[
-8.078412050777193e-16,
2.2314101531417423,
5.84944414584
],
... | [
[
5.0208580014394455,
0,
1.4222933153361138e-15
],
[
-2.5104290007197254,
5.718456001203811,
3.8241051245005834e-16
],
[
0,
0,
15.05199
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.373684 | 0 | 0 | 63 | 63 | [
"K",
"P"
] |
mp-21338 | mp-21338 | U(Mo3S4)2 | # generated using pymatgen
data_U(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47471541
_cell_length_b 6.47471541
_cell_length_c 6.47471495
_cell_angle_alpha 88.82868135
_cell_angle_beta 88.82868135
_cell_angle_gamma 88.82868820
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06255756
_cell_length_b 9.06255756
_cell_length_c 11.44148584
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.6671613288040708,
1.4358466977578415,
2.829551595991299
],
[
1.4907275128706579,
2.7246804737180543,
3.7242364945869957
],
[
2.7981127796128966,
3.6376621075891764,
1.5665468723777174
],
[
2.9358776132555398,
5.036216775613452,... | [
[
6.473362464150286,
0,
0.13235576383974268
],
[
0.12967647790932502,
6.472063473371294,
0.13235576383974268
],
[
0,
0,
6.47471495
]
] | [
92,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.071251 | 0 | 0.005835 | 148 | 148 | [
"Mo",
"S",
"U"
] |
mp-19814 | mp-19814 | NiAs2 | # generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59974000
_cell_length_b 4.75473100
_cell_length_c 5.82776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59974000
_cell_length_b 4.75473100
_cell_length_c 5.82776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.7998699999999999,
2.3773655,
2.9138825000000006
],
[
0,
0,
0
],
[
1.7998699999999999,
3.3614474203389997,
0.7654594494550003
],
[
1.79987,
1.393283579661,
5.062305550545
],
[
-2.3088566630573784e-16,
3.7706490796609997,
3.67934194945500... | [
[
3.59974,
0,
2.2042050343813466e-16
],
[
-2.9114330499783466e-16,
4.754731,
2.9114330499783466e-16
],
[
0,
0,
5.827765
]
] | [
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.255702 | 0 | 0.002286 | 58 | 58 | [
"Ni",
"As"
] |
mp-1224313 | mp-1224313 | In9Cu11 | # generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54217600
_cell_length_b 6.84587219
_cell_length_c 12.12713331
_cell_angle_alpha 102.88923884
_cell_angle_beta 79.20630163
_cell_angle_gamma 109.37476079
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In9Cu11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91636564
_cell_length_b 4.54217600
_cell_length_c 12.52577019
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.51299583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.089115645312634,
1.6642123659331727,
6.414375639166081
],
[
4.288384592256895,
4.845166869880474,
1.7603387493827767
],
[
2.1522211703616096,
1.5158072122581405,
0.8380493135013398
],
[
5.435625854765835,
4.694891864693465,
7.869802798704752
],
[
... | [
[
4.461815158036747,
0,
0.8506281858071272
],
[
2.0208584733117396,
6.360039156382626,
1.5270884096129813
],
[
0,
0,
12.127133309914731
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | 0.019824 | 0 | 0.024957 | 12 | 12 | [
"Cu",
"In"
] |
mp-1222267 | mp-1222267 | LuZnFeO4 | # generated using pymatgen
data_LuZnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83175115
_cell_length_b 8.83175115
_cell_length_c 8.83175154
_cell_angle_alpha 22.38641522
_cell_angle_beta 22.38641522
_cell_angle_gamma 22.38642339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuZnFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42880484
_cell_length_b 3.42880484
_cell_length_c 25.82108364
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0151128378147912,
0.00895321932051093,
8.75537859363421
],
[
1.0917245143420977,
0.6467646337682957,
3.314705780502568
],
[
3.9171380121929147,
2.320609548098821,
6.6999405314833504
],
[
0.5975870027397947,
0.35402533688144844,
5.811836903949922
],
... | [
[
3.3635826400381754,
0,
0.6655933123411619
],
[
1.6159355855931916,
2.9499898914368794,
0.6655933123411619
],
[
0,
0,
8.83175154
]
] | [
71,
30,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.552532 | 1.1672 | 0.04871 | 160 | 160 | [
"Fe",
"Lu",
"O",
"Zn"
] |
mp-1228422 | mp-1228422 | Ba2CeNbO6 | # generated using pymatgen
data_Ba2CeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12850720
_cell_length_b 6.12850720
_cell_length_c 6.12850720
_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_Ba2CeNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66701800
_cell_length_b 8.66701800
_cell_length_c 8.66701800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.30744292247584,
3.7529288812432124,
9.1927608
],
[
1.76914764082528,
1.2509762937477382,
3.0642535999999994
],
[
3.538295281650561,
2.501952587495475,
6.1285072
],
[
0,
0,
0
],
[
2.6052786605368423,
3.821437346994014,
4.5124750079248
... | [
[
5.30744292247584,
0,
3.064253599999999
],
[
1.7691476408252795,
5.00390517499095,
3.0642536000000002
],
[
0,
0,
6.1285072
]
] | [
56,
56,
58,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.366638 | 0 | 0.018045 | 225 | 225 | [
"Ba",
"Ce",
"Nb",
"O"
] |
mp-5918 | mp-5918 | Hf2NiP | # generated using pymatgen
data_Hf2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59291100
_cell_length_b 5.17763000
_cell_length_c 7.42691303
_cell_angle_alpha 70.38747536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17763000
_cell_length_b 3.59291100
_cell_length_c 7.42691303
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.61252464
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6946832499999993,
3.7988277166613273,
2.89166770633638
],
[
0.8982277499999999,
1.0784174285473898,
2.797335023781031
],
[
0.8982277499999998,
3.491853907221891,
5.62977051301434
],
[
2.6946832499999998,
1.3853912379868265,
0.05923221710307096
],
[... | [
[
3.592911,
0,
2.2000234778856578e-16
],
[
-2.986451327868412e-16,
4.877245145208717,
-1.73791029988259
],
[
0,
0,
7.42691303
]
] | [
72,
72,
72,
72,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.972396 | 0 | 0 | 11 | 11 | [
"Hf",
"Ni",
"P"
] |
mp-1187850 | mp-1187850 | YHoMg2 | # generated using pymatgen
data_YHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36846358
_cell_length_b 5.36846358
_cell_length_c 5.36846358
_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_YHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59215400
_cell_length_b 7.59215400
_cell_length_c 7.59215400
_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
],
[
3.099483893047702,
2.1916660789525104,
5.368463580000001
],
[
4.649225839571553,
3.287499118428765,
8.052695370000002
],
[
1.5497419465238527,
1.095833039476254,
2.6842317900000014
]
] | [
[
4.649225839571553,
0,
2.6842317900000006
],
[
1.549741946523851,
4.38333215790502,
2.6842317900000006
],
[
0,
0,
5.36846358
]
] | [
39,
67,
12,
12
] | [
1,
1,
1
] | -0.089076 | 0 | 0.003012 | 225 | 225 | [
"Ho",
"Mg",
"Y"
] |
mp-34255 | mp-34255 | Eu(LuS2)2 | # generated using pymatgen
data_Eu(LuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22600001
_cell_length_b 7.22600001
_cell_length_c 7.22600001
_cell_angle_alpha 109.29535445
_cell_angle_beta 109.29535445
_cell_angle_gamma 109.82352847
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(LuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36196600
_cell_length_b 8.36196600
_cell_length_c 8.30754800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5631032724072145,
1.473367245693083,
3.6130000048105693
],
[
0,
0,
0
],
[
5.499987660662279,
0.736683622846542,
1.1861064631292222
],
[
-0.005508973507732398,
4.381970992760713,
3.6207655607277824
],
[
-1.2207274970214415,
3.683418114232708... | [
[
6.820099307161611,
0,
-2.387744039030221
],
[
-3.3877855246943644,
5.893468982772333,
-2.450511932697281
],
[
0,
0,
7.22600001
]
] | [
63,
63,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.301184 | 0.3843 | 0.059389 | 122 | 122 | [
"Eu",
"Lu",
"S"
] |
mp-551900 | mp-551900 | PrBi2BrO4 | # generated using pymatgen
data_PrBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99348400
_cell_length_b 3.99348400
_cell_length_c 9.46534400
_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_PrBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99348400
_cell_length_b 3.99348400
_cell_length_c 9.46534400
_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
],
[
1.9967419999999998,
1.996742,
6.892086114816
],
[
1.9967419999999998,
1.996742,
2.5732578851840002
],
[
0,
0,
4.732672
],
[
-1.2226518495115422e-16,
1.996742,
7.977704279552
],
[
-1.2226518495115422e-16,
1.996742,... | [
[
3.993484,
0,
2.4453036990230844e-16
],
[
-2.4453036990230844e-16,
3.993484,
2.4453036990230844e-16
],
[
0,
0,
9.465344
]
] | [
59,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.345318 | 1.2867 | 0 | 123 | 123 | [
"Pr",
"Bi",
"Br",
"O"
] |
mp-1184381 | mp-1184381 | Gd2AgAu | # generated using pymatgen
data_Gd2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16862813
_cell_length_b 5.16862813
_cell_length_c 5.16862813
_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_Gd2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30954400
_cell_length_b 7.30954400
_cell_length_c 7.30954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.476163263294857,
3.1651253971738997,
7.752942194999998
],
[
1.4920544210982853,
1.0550417990579657,
2.5843140649999987
],
[
2.984108842196571,
2.1100835981159327,
5.168628129999998
],
[
0,
0,
0
]
] | [
[
4.476163263294858,
0,
2.584314064999999
],
[
1.4920544210982851,
4.220167196231866,
2.584314064999999
],
[
0,
0,
5.168628129999999
]
] | [
64,
64,
47,
79
] | [
1,
1,
1
] | -0.571438 | 0 | 0 | 225 | 225 | [
"Ag",
"Au",
"Gd"
] |
mp-2794 | mp-2794 | Fe5C2 | # generated using pymatgen
data_Fe5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22366451
_cell_length_b 6.22366451
_cell_length_c 4.98962659
_cell_angle_alpha 82.94196439
_cell_angle_beta 82.94196439
_cell_angle_gamma 42.45986446
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_Fe5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60258799
_cell_length_b 4.50732200
_cell_length_c 4.98962659
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.57481549
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9994608163758962,
2.883597233484806,
3.0338403530025744
],
[
0.545277630204978,
4.535530271596117,
0.36586934538613647
],
[
2.5831022584859413,
1.5363133550721306,
1.4449772350436787
],
[
0.8111318689411587,
0.9367291466215109,
3.107298584402919
],
... | [
[
4.201431488358374,
0,
-1.632153497091038
],
[
-0.23817382353587768,
4.9460850033872825,
-0.6130985864318699
],
[
0,
0,
6.22366451
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.05865 | 0 | 0.05865 | 15 | 15 | [
"Fe",
"C"
] |
mp-985468 | mp-985468 | Er2Ga8Co | # generated using pymatgen
data_Er2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625100
_cell_length_b 4.24625100
_cell_length_c 11.01832500
_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_Er2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625100
_cell_length_b 4.24625100
_cell_length_c 11.01832500
_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,
7.654485469125
],
[
0,
0,
3.363839530875
],
[
2.1231255,
0,
5.5091625
],
[
-1.3000394238815619e-16,
2.1231255,
5.5091625
],
[
2.1231255,
2.1231255,
7.692212213925001
],
[
2.1231255,
2.1231255,
3.3261127860750004
],... | [
[
4.246251,
0,
2.6000788477631237e-16
],
[
-2.6000788477631237e-16,
4.246251,
2.6000788477631237e-16
],
[
0,
0,
11.018325
]
] | [
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.479051 | 0 | 0.008609 | 123 | 123 | [
"Co",
"Er",
"Ga"
] |
mp-1018086 | mp-1018086 | CePd | # generated using pymatgen
data_CePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85275267
_cell_length_b 5.85275267
_cell_length_c 4.51624100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.79507763
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83072600
_cell_length_b 11.06094000
_cell_length_c 4.51624100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.1241834465456315,
3.3871807499999997,
3.168097594255737
],
[
0.49560307105765355,
1.12906025,
1.4310174709681833
],
[
2.134034282093464,
3.3871807499999997,
0.30911459769805666
],
[
1.4857522355098212,
1.12906025,
4.290000467525863
]
] | [
[
3.619786517603285,
0,
-1.2536376047760807
],
[
7.262669443498262e-16,
4.516241,
2.7654000424140207e-16
],
[
0,
0,
5.85275267
]
] | [
58,
58,
46,
46
] | [
1,
1,
1
] | -0.682643 | 0 | 0 | 63 | 63 | [
"Ce",
"Pd"
] |
mp-763927 | mp-763927 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69920400
_cell_length_b 5.65617063
_cell_length_c 7.75746768
_cell_angle_alpha 86.08736329
_cell_angle_beta 89.31579948
_cell_angle_gamma 89.05541575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69920400
_cell_length_b 5.65617063
_cell_length_c 7.75746768
_cell_angle_alpha 86.08736329
_cell_angle_beta 89.31579948
_cell_angle_gamma 89.05541575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.333555992171212,
4.7902658049176505,
5.544671210550898
],
[
2.351531506680994,
2.7861690788194258,
7.953617635068748
],
[
2.5091361546196898,
0.9568874636040511,
2.716014148944951
],
[
0.1647139705582693,
1.840030180113281,
5.274247486953933
],
[
... | [
[
4.698868949186056,
0,
0.05611445438679142
],
[
0.08864157990424797,
5.64229128499016,
0.3859506721211765
],
[
0,
0,
7.75746768
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.75413 | 0.897 | 0.033102 | 1 | 1 | [
"F",
"O",
"V"
] |
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