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-862672 | mp-862672 | LiY2Rh | # generated using pymatgen
data_LiY2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95915765
_cell_length_b 4.95915765
_cell_length_c 4.95915835
_cell_angle_alpha 59.99999528
_cell_angle_beta 60.00000472
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiY2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01330834
_cell_length_b 7.01330834
_cell_length_c 7.01330834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.863170802108702,
2.0245679185270644,
4.959157296199881
],
[
4.294756203163052,
3.036851877790596,
7.438735944299822
],
[
1.4315854010543532,
1.0122839592635324,
2.4795786480999418
],
[
0,
0,
0
]
] | [
[
4.294756506271937,
0,
2.479578825
],
[
1.431585097945467,
4.049135837054128,
2.4795781173997633
],
[
0,
0,
4.959157649999999
]
] | [
3,
39,
39,
45
] | [
1,
1,
1
] | -0.47237 | 0 | 0.009756 | 225 | 225 | [
"Li",
"Y",
"Rh"
] |
mp-22239 | mp-22239 | GeRh | # generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28237100
_cell_length_b 5.74923300
_cell_length_c 6.56726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | # generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28237100
_cell_length_b 5.74923300
_cell_length_c 6.56726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | [
[
2.4617782499999996,
4.6412523147060005,
2.8810250030900004
],
[
0.8205927499999999,
1.107980685294,
3.686236996910001
],
[
2.46177825,
1.7666358147060002,
0.40260599691000026
],
[
0.8205927499999998,
3.982597185294,
6.16465600309
],
[
2.461778249... | [
[
3.282371,
0,
2.0098725693820483e-16
],
[
-3.5203898955011675e-16,
5.749233,
3.5203898955011675e-16
],
[
0,
0,
6.567262
]
] | [
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.545129 | 0 | 0 | 62 | 62 | [
"Ge",
"Rh"
] |
mp-756407 | mp-756407 | Li3Fe3SbO8 | # generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10987205
_cell_length_b 6.10987205
_cell_length_c 6.10987219
_cell_angle_alpha 59.81896614
_cell_angle_beta 59.81896614
_cell_angle_gamma 59.81896796
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09314595
_cell_length_b 6.09314595
_cell_length_c 14.98651231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.883473662406182,
2.48864749060124,
4.574052515623622
],
[
0,
0,
3.054936095
],
[
2.640812762132378,
3.196439903750763e-17,
4.574052515623622
],
[
2.640812762132378,
3.196439903750763e-17,
1.519116420623622
],
[
3.52428642453856,
2.488647490... | [
[
5.281625524264756,
0,
3.038232841247244
],
[
1.766947324812364,
4.97729498120248,
3.038232841247244
],
[
0,
0,
6.10987219
]
] | [
3,
3,
3,
26,
26,
26,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.879305 | 0.1378 | 0.068876 | 166 | 166 | [
"Fe",
"Li",
"O",
"Sb"
] |
mp-2331 | mp-2331 | B2Mo | # generated using pymatgen
data_B2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20393348
_cell_length_b 7.20393348
_cell_length_c 7.20393392
_cell_angle_alpha 24.26346930
_cell_angle_beta 24.26346930
_cell_angle_gamma 24.26346317
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2... | # generated using pymatgen
data_B2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02795842
_cell_length_b 3.02795842
_cell_length_c 20.96578971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.919711151558194,
1.7376361746311604,
8.029277001008051
],
[
1.4523967596825205,
0.8643790493434794,
0.44737002574646206
],
[
3.578294882552116,
2.129585533864132,
4.9655390599037235
],
[
0.7938130286885978,
0.47242969011050767,
3.5111079668507896
],
... | [
[
2.9603353049425962,
0,
0.6363565533772566
],
[
1.4117726062981182,
2.6020152239746395,
0.6363565533772566
],
[
0,
0,
7.20393392
]
] | [
5,
5,
5,
5,
42,
42
] | [
1,
1,
1
] | -0.431723 | 0 | 0 | 166 | 166 | [
"B",
"Mo"
] |
mp-1187697 | mp-1187697 | V3Fe | # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13035354
_cell_length_b 4.13035354
_cell_length_c 4.13035354
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84120199
_cell_length_b 5.84120199
_cell_length_c 5.84120199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
3.5769910922509847,
2.5293146575745467,
6.1955303100000005
],
[
1.1923303640836616,
0.8431048858581824,
2.0651767700000008
],
[
2.384660728167323,
1.6862097717163649,
4.130353540000001
],
[
0,
0,
0
]
] | [
[
3.576991092250985,
0,
2.0651767700000003
],
[
1.1923303640836607,
3.3724195434327284,
2.0651767700000008
],
[
0,
0,
4.130353539999999
]
] | [
23,
23,
23,
26
] | [
1,
1,
1
] | -0.139899 | 0 | 0.031241 | 225 | 225 | [
"Fe",
"V"
] |
mp-753743 | mp-753743 | LiMnOF2 | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23830755
_cell_length_b 9.94158949
_cell_length_c 5.15041193
_cell_angle_alpha 106.96092003
_cell_angle_beta 61.86371255
_cell_angle_gamma 91.28253129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15041193
_cell_length_b 5.23830755
_cell_length_c 9.77179447
_cell_angle_alpha 76.95131976
_cell_angle_beta 76.68638921
_cell_angle_gamma 61.86371255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.06496876121383,
2.192235847428106,
7.939928923351139
],
[
0.5007382390837379,
0.38728641205840125,
7.9361488467876855
],
[
6.769832511887867,
4.188709794108776,
4.204403306535976
],
[
4.205606012084471,
2.3837786627971127,
4.20061700293224
],
[
... | [
[
5.011990469922971,
0,
1.1860415583307542
],
[
2.25857929138486,
4.576014510225218,
1.1826989368062908
],
[
0,
0,
9.771794473310301
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.620933 | 2.0377 | 0.077691 | 2 | 2 | [
"F",
"Li",
"Mn",
"O"
] |
mp-989627 | mp-989627 | SrTcN3 | # generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60032006
_cell_length_b 7.60032006
_cell_length_c 6.18054260
_cell_angle_alpha 78.51114890
_cell_angle_beta 78.51114890
_cell_angle_gamma 87.78290953
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95441000
_cell_length_b 10.53851800
_cell_length_c 6.18054260
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.04449803
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.998866325489633,
2.4309632207146743,
5.523374292218718
],
[
4.6795655148148105,
0.6873044088591873,
7.849362771157386
],
[
5.5428417523001485,
5.017068951578208,
3.6019942713096027
],
[
2.8621425629749706,
6.760727763433696,
1.2760057923709336
],
[... | [
[
6.0567060350854,
0,
1.2310234908298276
],
[
1.4850020427043815,
7.4480321722928835,
0.29402501269849385
],
[
0,
0,
7.600320059999999
]
] | [
38,
38,
38,
38,
43,
43,
43,
43,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.571549 | 1.5638 | 0 | 15 | 15 | [
"N",
"Sr",
"Tc"
] |
mp-12046 | mp-12046 | Rb3Na(RuO4)2 | # generated using pymatgen
data_Rb3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20753028
_cell_length_b 6.20753028
_cell_length_c 8.06452700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20753028
_cell_length_b 6.20753028
_cell_length_c 8.06452700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-8.218437041470123e-16,
3.583919332331673,
5.315200713268001
],
[
0,
0,
0
],
[
3.1037649992598166,
1.7919596661658366,
2.749326286732002
],
[
0,
0,
4.0322635
],
[
-8.218437041470123e-16,
3.583919332331673,
1.7836959528060008
],
[
... | [
[
6.207529998519635,
0,
1.7584501332464849e-15
],
[
-3.103764999259818,
5.375878998497509,
3.801016044006137e-16
],
[
0,
0,
8.064527
]
] | [
37,
37,
37,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.706908 | 0.5138 | 0 | 164 | 164 | [
"Na",
"O",
"Rb",
"Ru"
] |
mp-752831 | mp-752831 | LiCuF2 | # generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24499300
_cell_length_b 5.71136500
_cell_length_c 6.27579574
_cell_angle_alpha 89.23338833
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71136500
_cell_length_b 5.24499300
_cell_length_c 6.27579574
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.76661167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9362312504999999,
2.004081362253847,
3.688731209197294
],
[
1.6862652495,
4.859508251551912,
3.6505236094320073
],
[
3.5587277505,
0.8513455270442172,
2.5488569310374203
],
[
4.3087617495,
3.7067724163422833,
2.5106493312721336
],
[
3.969368742... | [
[
5.244993,
0,
3.2116319445001366e-16
],
[
-3.496889400178159e-16,
5.71085377859613,
-0.07641519953057324
],
[
0,
0,
6.27579574
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.200744 | 1.5931 | 0.062081 | 14 | 14 | [
"Cu",
"F",
"Li"
] |
mp-5517 | mp-5517 | Tb(NiP)2 | # generated using pymatgen
data_Tb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44158027
_cell_length_b 5.44158027
_cell_length_c 5.44158027
_cell_angle_alpha 138.22741969
_cell_angle_beta 138.22741969
_cell_angle_gamma 60.55487278
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88000400
_cell_length_b 3.88000400
_cell_length_c 9.39863401
_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
],
[
0.5103797333181289,
2.689809530639121,
1.3375126385618192
],
[
2.58682537630286,
0.896603176879707,
1.337512638914708
],
[
1.9305870553902704,
2.235525805803126,
-0.38224030088036137
],
[
1.1666180542307185,
1.350886901715702,
... | [
[
3.625048197795226,
0,
-1.3832774959088476
],
[
-0.5278430881742368,
3.586412707518828,
-1.3832774966146253
],
[
0,
0,
5.44158027
]
] | [
65,
28,
28,
15,
15
] | [
1,
1,
1
] | -1.017265 | 0 | 0 | 139 | 139 | [
"Ni",
"P",
"Tb"
] |
mp-1104176 | mp-1104176 | BaHoFe4O7 | # generated using pymatgen
data_BaHoFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46435954
_cell_length_b 6.46435954
_cell_length_c 6.46435954
_cell_angle_alpha 121.27391491
_cell_angle_beta 121.27391491
_cell_angle_gamma 87.80732280
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaHoFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33949000
_cell_length_b 6.33949000
_cell_length_c 9.31523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06957575140460015,
3.9307116792015226,
0.12366350822924588
],
[
0,
0,
0
],
[
2.812151188171434,
1.8437134155017378,
1.8905333339645514
],
[
0.057420157575484895,
2.1389989587411673,
3.209824937524774
],
[
2.6061087037313646,
1.9897839024497... | [
[
5.525057479981638,
0,
-3.108516261509659
],
[
-1.748918158121079,
5.24094890560203,
-3.108516261857786
],
[
0,
0,
6.46435954
]
] | [
56,
67,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.188887 | 0 | 0.066519 | 82 | 82 | [
"Ba",
"Fe",
"Ho",
"O"
] |
mp-1183780 | mp-1183780 | DyHoTl2 | # generated using pymatgen
data_DyHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35628013
_cell_length_b 5.35628013
_cell_length_c 5.35628013
_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_DyHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57492400
_cell_length_b 7.57492400
_cell_length_c 7.57492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.092449774910544,
2.1866922063180585,
5.356280130000001
],
[
0,
0,
0
],
[
4.6386746623658155,
3.280038309477087,
8.034420195000001
],
[
1.546224887455272,
1.093346103159029,
2.678140065
]
] | [
[
4.6386746623658155,
0,
2.6781400650000005
],
[
1.546224887455272,
4.373384412636116,
2.6781400650000005
],
[
0,
0,
5.35628013
]
] | [
66,
67,
81,
81
] | [
1,
1,
1
] | -0.332304 | 0 | 0 | 225 | 225 | [
"Dy",
"Ho",
"Tl"
] |
mp-2042 | mp-2042 | HoNi3 | # generated using pymatgen
data_HoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56610177
_cell_length_b 8.56610177
_cell_length_c 8.56610195
_cell_angle_alpha 33.50133511
_cell_angle_beta 33.50133511
_cell_angle_gamma 33.50133329
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93762816
_cell_length_b 4.93762816
_cell_length_c 24.23349723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.922399152917139,
3.6259800514454477,
6.021159247606826
],
[
0.9556179386710847,
0.5850756581845763,
5.39106531542165
],
[
0,
0,
0
],
[
2.8699764357728346,
1.7571387938459007,
3.2991742855759663
],
[
3.9485651983370293,
3.869791754921607,
... | [
[
4.728114835693781,
0,
1.4230613065142377
],
[
2.149902255894442,
4.211055709630024,
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],
[
0,
0,
8.56610195
]
] | [
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.425502 | 0 | 0 | 166 | 166 | [
"Ho",
"Ni"
] |
mp-22532 | mp-22532 | TbTiSi | # generated using pymatgen
data_TbTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05133500
_cell_length_b 4.05133500
_cell_length_c 7.57232200
_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_TbTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05133500
_cell_length_b 4.05133500
_cell_length_c 7.57232200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2403636100059105e-16,
2.0256675,
2.616244823322
],
[
2.0256675,
0,
4.956077176678001
],
[
0,
0,
0
],
[
2.0256675,
2.0256675,
2.480727220011821e-16
],
[
-1.2403636100059105e-16,
2.0256675,
5.790774230738
],
[
2.0256675,
0,
... | [
[
4.051335,
0,
2.480727220011821e-16
],
[
-2.480727220011821e-16,
4.051335,
2.480727220011821e-16
],
[
0,
0,
7.572322
]
] | [
65,
65,
22,
22,
14,
14
] | [
1,
1,
1
] | -0.621291 | 0 | 0.003784 | 129 | 129 | [
"Si",
"Tb",
"Ti"
] |
mp-4302 | mp-4302 | Nd(NiGe)2 | # generated using pymatgen
data_Nd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74226133
_cell_length_b 5.74226133
_cell_length_c 5.74226133
_cell_angle_alpha 137.69715538
_cell_angle_beta 137.69715538
_cell_angle_gamma 61.36713707
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14400600
_cell_length_b 4.14400600
_cell_length_c 9.87667400
_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
],
[
0.5323087155764641,
2.865959156911977,
1.3758324945604539
],
[
2.7539859643472715,
0.955319718970659,
1.3758324943964981
],
[
2.0760706559163005,
2.4140394319345924,
-0.3763422929674123
],
[
1.2102240240074342,
1.4072394439480431... | [
[
3.8648245887326746,
0,
-1.4952981706854795
],
[
-0.5785299088089395,
3.821278875882636,
-1.4952981703575683
],
[
0,
0,
5.74226133
]
] | [
60,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.691726 | 0 | 0 | 139 | 139 | [
"Nd",
"Ni",
"Ge"
] |
mp-9344 | mp-9344 | TiTlCuTe3 | # generated using pymatgen
data_TiTlCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98034900
_cell_length_b 8.70482900
_cell_length_c 10.57462108
_cell_angle_alpha 66.57953856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TiTlCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70482900
_cell_length_b 3.98034900
_cell_length_c 10.57462108
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.42046144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.98526175,
2.3075237163626254,
7.695522996384
],
[
0.9950872500000001,
5.68013825535849,
-0.5808591624726368
],
[
2.9852617499999994,
5.7231677904001526,
5.096183304710123
],
[
0.9950872500000003,
2.2644941813209645,
2.0184805292012364
],
[
2.98... | [
[
3.980349,
0,
2.437260831169684e-16
],
[
-4.891032333169651e-16,
7.987661971721117,
-3.4599572460886394
],
[
0,
0,
10.57462108
]
] | [
22,
22,
81,
81,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.675784 | 0.0089 | 0 | 11 | 11 | [
"Cu",
"Te",
"Ti",
"Tl"
] |
mp-6406 | mp-6406 | Na2MgSiO4 | # generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57139400
_cell_length_b 5.33561100
_cell_length_c 8.82391934
_cell_angle_alpha 52.97788387
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33561100
_cell_length_b 5.57139400
_cell_length_c 8.82391934
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.02211613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.605819060307509,
1.8544440642939999,
1.766452270415111
],
[
5.291335734800167,
1.01964867291,
3.5012380832774386
],
[
5.273610925646852,
3.716949935706,
5.297522079297453
],
[
2.6235438694608235,
4.55174532709,
7.015249280319323
],
[
0.00643471... | [
[
5.335583730678685,
0,
0.017058611840457257
],
[
-3.411494914444384e-16,
5.571394,
3.411494914444384e-16
],
[
0,
0,
7.045081005924226
]
] | [
11,
11,
11,
11,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.807342 | 3.7742 | 0 | 7 | 7 | [
"Mg",
"Na",
"O",
"Si"
] |
mp-570987 | mp-570987 | Ce3Al | # generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20515100
_cell_length_b 6.67881200
_cell_length_c 11.85665697
_cell_angle_alpha 89.00273165
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67881200
_cell_length_b 5.20515100
_cell_length_c 11.85665697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99726835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3012877500000004,
3.2962824453697777,
3.812668783130547
],
[
3.9038632499999997,
1.7170427665332189,
4.646139169950767
],
[
3.9038632499999997,
1.841049518739413,
10.978423237553761
],
[
1.3012877500000004,
4.836750815465939,
0.7619907634938047
],
... | [
[
5.205151,
0,
3.1872357556143223e-16
],
[
-4.0889734023148555e-16,
6.677800334205353,
-0.11624296895243479
],
[
0,
0,
11.85665697
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.163144 | 0 | 0.010916 | 11 | 11 | [
"Al",
"Ce"
] |
mp-1020193 | mp-1020193 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36463900
_cell_length_b 4.68324300
_cell_length_c 14.27501627
_cell_angle_alpha 71.74677714
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68324300
_cell_length_b 5.36463900
_cell_length_c 14.27501627
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.25322286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.63789618655977,
0.5286100685039998,
5.053178619731714
],
[
3.3861090134886984,
3.2109295685040005,
1.6161365953341262
],
[
1.0447739468058757,
4.836028931496001,
8.431949853176876
],
[
1.2965611198769467,
2.1537094314960004,
11.868991877574466
],
[... | [
[
4.6826701333656455,
0,
-0.07324902138845422
],
[
-3.284893989965529e-16,
5.364639,
3.284893989965529e-16
],
[
0,
0,
13.558377494297046
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.413288 | 2.9047 | 0.013401 | 14 | 14 | [
"K",
"N",
"O"
] |
mp-1223952 | mp-1223952 | Ho2NiSb4 | # generated using pymatgen
data_Ho2NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31113100
_cell_length_b 4.31113100
_cell_length_c 9.21953600
_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_Ho2NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31113100
_cell_length_b 4.31113100
_cell_length_c 9.21953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1555655,
0,
2.178539478656
],
[
-1.319903194963732e-16,
2.1555655,
7.040996521344001
],
[
2.1555655,
2.1555655,
2.639806389927464e-16
],
[
2.1555655,
2.1555655,
4.609768
],
[
0,
0,
4.609768
],
[
2.1555655,
0,
8.011509417... | [
[
4.311131,
0,
2.639806389927464e-16
],
[
-2.639806389927464e-16,
4.311131,
2.639806389927464e-16
],
[
0,
0,
9.219536
]
] | [
67,
67,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.826103 | 0 | 0.000133 | 115 | 115 | [
"Ho",
"Ni",
"Sb"
] |
mp-630019 | mp-630019 | GdAl2Ni | # generated using pymatgen
data_GdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439329
_cell_length_b 5.47991388
_cell_length_c 6.85642871
_cell_angle_alpha 89.69759216
_cell_angle_beta 89.98815815
_cell_angle_gamma 111.95985594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439329
_cell_length_b 10.16466186
_cell_length_c 6.85642871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.005801155169514237,
0.666271498738652,
5.133465031118599
],
[
2.073448928270204,
4.464656354444221,
1.733349920563631
],
[
2.0634728270451475,
1.6064604864360765,
3.0468880564705083
],
[
0.011091352304840634,
3.512864612840404,
6.487181107675052
],
... | [
[
4.114393202124127,
0,
0.0008503598039570962
],
[
-2.0492574850217227,
5.082239994039971,
0.028922919626132654
],
[
0,
0,
6.85642871
]
] | [
64,
64,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.62087 | 0 | 0 | 63 | 63 | [
"Al",
"Gd",
"Ni"
] |
mp-1520595 | mp-1520595 | Sr2CuWO6 | # generated using pymatgen
data_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67369823
_cell_length_b 5.67369823
_cell_length_c 5.67369823
_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_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02382099
_cell_length_b 8.02382099
_cell_length_c 8.02382099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.913566800586805,
3.4744164045080184,
8.510547345
],
[
1.6378556001956022,
1.158138801502674,
2.8368491150000015
],
[
0,
0,
0
],
[
3.2757112003912034,
2.3162776030053456,
5.673698230000001
],
[
2.4811945570296223,
3.4398938155784418,
4.2... | [
[
4.913566800586805,
0,
2.8368491150000006
],
[
1.637855600195602,
4.632555206010691,
2.8368491150000006
],
[
0,
0,
5.67369823
]
] | [
38,
38,
29,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.441848 | 0 | 0.07158 | 225 | 225 | [
"Cu",
"O",
"Sr",
"W"
] |
mp-33882 | mp-33882 | ErAgSe2 | # generated using pymatgen
data_ErAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26442252
_cell_length_b 7.26442252
_cell_length_c 7.26442252
_cell_angle_alpha 133.86482681
_cell_angle_beta 133.86482681
_cell_angle_gamma 67.29921264
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69264400
_cell_length_b 5.69264400
_cell_length_c 12.09441800
_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
],
[
3.6906376678175734,
1.2876553836849542,
1.4017383193528792
],
[
2.1437963457578526,
2.5753107673699085,
-2.230472940392996
],
[
0.5969550236981322,
3.862966151054863,
1.4017383198611277
],
[
1.013256767637066,
1.217210332954318,
... | [
[
5.237478989877294,
0,
-2.2304729409012447
],
[
-0.9498862983615881,
5.150621534739817,
-2.2304729398847485
],
[
0,
0,
7.26442252
]
] | [
68,
68,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.395306 | 0.707 | 0.039744 | 141 | 141 | [
"Ag",
"Er",
"Se"
] |
mp-1221534 | mp-1221534 | MnZn3S4 | # generated using pymatgen
data_MnZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88063346
_cell_length_b 3.88063346
_cell_length_c 12.73254100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999075
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88063346
_cell_length_b 3.88063346
_cell_length_c 12.73254100
_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,
9.574807169295
],
[
0,
0,
3.1897816364019986
],
[
1.9403170012828574,
1.1202423341702195,
0.03763739119599887
],
[
1.9403170012828574,
1.1202423341702195,
6.334630135615001
],
[
0,
0,
11.983778461413
],
[
0,
0,
5.557... | [
[
3.880634002565714,
0,
1.099294144453571e-15
],
[
-1.9403170012828568,
3.3607270025106586,
2.376202672726559e-16
],
[
0,
0,
12.732541
]
] | [
25,
30,
30,
30,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.984113 | 0.5482 | 0.001837 | 156 | 156 | [
"Mn",
"S",
"Zn"
] |
mp-861909 | mp-861909 | CdGaRh2 | # generated using pymatgen
data_CdGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44319314
_cell_length_b 4.44319314
_cell_length_c 4.44319314
_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_CdGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28362400
_cell_length_b 6.28362400
_cell_length_c 6.28362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5652787554404983,
1.8139260036057634,
4.443193139999999
],
[
0,
0,
0
],
[
3.8479181331607477,
2.7208890054086456,
6.664789709999999
],
[
1.2826393777202487,
0.9069630018028807,
2.221596569999999
]
] | [
[
3.847918133160748,
0,
2.2215965699999995
],
[
1.2826393777202487,
3.6278520072115277,
2.2215965699999995
],
[
0,
0,
4.44319314
]
] | [
48,
31,
45,
45
] | [
1,
1,
1
] | -0.366745 | 0 | 0 | 225 | 225 | [
"Cd",
"Ga",
"Rh"
] |
mp-1220418 | mp-1220418 | Nb6RuRh | # generated using pymatgen
data_Nb6RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18115900
_cell_length_b 5.18115900
_cell_length_c 5.18115900
_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_Nb6RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18115900
_cell_length_b 5.18115900
_cell_length_c 5.18115900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5862724463058754e-16,
2.5905795,
3.890407945284
],
[
2.5905795,
1.2907510547160002,
2.376629520132885e-16
],
[
3.890407945284,
0,
2.5905795000000005
],
[
-1.5862724463058754e-16,
2.5905795,
1.2907510547160002
],
[
2.5905794999999996,
3.890... | [
[
5.181159,
0,
3.1725448926117507e-16
],
[
-3.1725448926117507e-16,
5.181159,
3.1725448926117507e-16
],
[
0,
0,
5.181159
]
] | [
41,
41,
41,
41,
41,
41,
44,
45
] | [
1,
1,
1
] | -0.219226 | 0 | 0.004779 | 200 | 200 | [
"Nb",
"Rh",
"Ru"
] |
mp-761324 | mp-761324 | LiSiNiO4 | # generated using pymatgen
data_LiSiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74185810
_cell_length_b 5.74179422
_cell_length_c 5.74172592
_cell_angle_alpha 56.24501809
_cell_angle_beta 93.62295441
_cell_angle_gamma 120.49923744
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41285362
_cell_length_b 5.69844415
_cell_length_c 8.37274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.006493884663446364,
0.009369831800046186,
0.01215114053162717
],
[
0.053439484349425,
3.5237445373315652,
0.10014115016198144
],
[
0.029969827132311878,
1.766554829153086,
2.927075333571706
],
[
2.4169060386936327,
1.7665595399785254,
1.651431597233046... | [
[
4.7738754458752535,
0,
-2.551293300907309
],
[
-1.5113763066090704,
4.7108254399427345,
-2.827743105866363
],
[
0,
0,
5.7418581
]
] | [
3,
3,
14,
14,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235123 | 0.3386 | 0.058581 | 74 | 74 | [
"Li",
"Ni",
"O",
"Si"
] |
mp-1183216 | mp-1183216 | AlCu3 | # generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20728963
_cell_length_b 5.20728963
_cell_length_c 4.23520700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999533
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20728963
_cell_length_b 5.20728963
_cell_length_c 4.23520700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.058801750000001,
3.006430211105473,
-2.450447290489468e-7
],
[
3.1764052500000006,
1.5032151055527372,
2.6036446924776344
],
[
3.1764052500000015,
3.761792795215512,
-1.3083266188598417
],
[
3.1764052500000006,
1.4957050428853955,
-1.2191024289106136e-... | [
[
4.235207,
0,
2.593316348138232e-16
],
[
1.7265486902620133e-15,
4.50964531665821,
-2.6036451825670937
],
[
0,
0,
5.20728963
]
] | [
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.182692 | 0 | 0.006748 | 194 | 194 | [
"Al",
"Cu"
] |
mp-1222300 | mp-1222300 | LuTiFe11C | # generated using pymatgen
data_LuTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80517800
_cell_length_b 6.47968399
_cell_length_c 6.47968399
_cell_angle_alpha 97.65793746
_cell_angle_beta 111.76421331
_cell_angle_gamma 68.23578669
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LuTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80517800
_cell_length_b 8.48957999
_cell_length_c 8.53126799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.6661866819865265,
5.972025770164029,
2.742164106793325
],
[
0.8119919713592946,
2.200663748578379,
4.445876533567798
],
[
3.954397747236256,
4.669874464848751,
3.054734161488445
],
[
2.7237701888416503,
1.3346229460105228,
6.137105055347806
],
[
... | [
[
4.46265287030967,
0,
1.7817028289815509
],
[
2.2203954950663904,
6.0177243690223845,
0.9182275721330444
],
[
0,
0,
6.479684732882329
]
] | [
71,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.110362 | 0 | 0.042866 | 44 | 44 | [
"C",
"Fe",
"Lu",
"Ti"
] |
mp-758052 | mp-758052 | LiCuF3 | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53269373
_cell_length_b 5.53269373
_cell_length_c 5.53269293
_cell_angle_alpha 55.25518222
_cell_angle_beta 55.25518222
_cell_angle_gamma 55.25518491
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13127170
_cell_length_b 5.13127170
_cell_length_c 14.01807505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.9925231887076515,
3.412942506368457,
7.059453473099552
],
[
1.8942250952101367,
1.2949126322928493,
1.9136204157355892
],
[
3.16369696965506,
2.162737248657596,
5.020883136805921
],
[
0.06539887615754554,
0.04470737458198794,
5.407743009441958
],
[... | [
[
4.546206077849226,
0,
2.379486592363962
],
[
1.650390109145803,
4.2360597481512166,
2.379486592363962
],
[
0,
0,
5.53269293
]
] | [
3,
3,
29,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.342653 | 0 | 0.011489 | 161 | 161 | [
"Li",
"Cu",
"F"
] |
mp-1025286 | mp-1025286 | Rb2ZnF4 | # generated using pymatgen
data_Rb2ZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54148924
_cell_length_b 7.54148924
_cell_length_c 7.54148924
_cell_angle_alpha 147.49589281
_cell_angle_beta 147.49589281
_cell_angle_gamma 46.63008886
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2ZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22117400
_cell_length_b 4.22117400
_cell_length_c 13.85134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3156508367650284,
1.4326363547382335,
4.513191397753859
],
[
2.3924656018361903,
2.6051997253913974,
0.6655934234966364
],
[
0,
0,
0
],
[
0.5457531612004503,
0.594280638601319,
1.8721444957867257
],
[
3.162363277400769,
3.4435554415283116,
... | [
[
4.052495145168239,
0,
-1.181352209781331
],
[
-0.3443787065670195,
4.037836080129632,
-1.1813522089681712
],
[
0,
0,
7.54148924
]
] | [
37,
37,
30,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.841229 | 4.4961 | 0 | 139 | 139 | [
"Rb",
"Zn",
"F"
] |
mp-1070267 | mp-1070267 | Ba(ZnSi)2 | # generated using pymatgen
data_Ba(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04851296
_cell_length_b 6.04851296
_cell_length_c 6.04851296
_cell_angle_alpha 136.16835783
_cell_angle_beta 136.16835783
_cell_angle_gamma 63.72015853
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51514200
_cell_length_b 4.51514200
_cell_length_c 10.27448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.9721337945699444,
1.033403006471413,
1.3390069465752936
],
[
0.5387068791534829,
3.100209019414239,
1.3390069463070224
],
[
2.1800846030739516,
2.5667994563699033,
-0.6297062984879024
],
[
1.3307560706494752,
1.5668125695157495... | [
[
4.188847252278175,
0,
-1.6852495332905706
],
[
-0.6780065785547476,
4.133612025885652,
-1.6852495338271134
],
[
0,
0,
6.04851296
]
] | [
56,
30,
30,
14,
14
] | [
1,
1,
1
] | -0.26917 | 0 | 0 | 139 | 139 | [
"Ba",
"Si",
"Zn"
] |
mp-1113500 | mp-1113500 | Rb2EuAuCl6 | # generated using pymatgen
data_Rb2EuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66215100
_cell_length_b 7.66215176
_cell_length_c 7.66215133
_cell_angle_alpha 59.99999495
_cell_angle_beta 59.99999709
_cell_angle_gamma 59.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2EuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83591813
_cell_length_b 10.83591813
_cell_length_c 10.83591813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.635617435397375,
4.692090002767753,
11.49322755671349
],
[
2.2118724784657915,
1.5640300009225843,
3.8310758522378285
],
[
0,
0,
0
],
[
4.423744956931584,
3.1280600018451676,
7.662151704475659
],
[
3.3313761743677324,
4.672902482716435,
... | [
[
6.635617777826017,
0,
3.8310763891980035
],
[
2.211872136037149,
6.256120003690337,
3.8310757613573343
],
[
0,
0,
7.6621512583959825
]
] | [
37,
37,
63,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.92093 | 0.0002 | 0.062924 | 225 | 225 | [
"Au",
"Cl",
"Eu",
"Rb"
] |
mp-1516652 | mp-1516652 | BaCaEuBiO6 | # generated using pymatgen
data_BaCaEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02730175
_cell_length_b 6.13530116
_cell_length_c 8.62200596
_cell_angle_alpha 90.32065232
_cell_angle_beta 89.68640278
_cell_angle_gamma 89.91183803
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCaEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02730175
_cell_length_b 6.13530116
_cell_length_c 8.62200596
_cell_angle_alpha 90.32065232
_cell_angle_beta 90.31359722
_cell_angle_gamma 90.08816197
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.991044939124843,
0.24190605297782702,
2.1926524217985905
],
[
0.045795090098755716,
5.893291472558488,
6.428006970505385
],
[
3.085319318998602,
3.3579566792762545,
2.1704063540448177
],
[
2.9515207102249965,
2.777240846260061,
6.450253038259158
],
... | [
[
6.027211470114847,
0,
0.032989090152556674
],
[
0.009628559108752231,
6.135197525536316,
-0.03433565784858009
],
[
0,
0,
8.62200596
]
] | [
56,
56,
20,
20,
63,
63,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.579866 | 0 | 0.019921 | 2 | 2 | [
"Ba",
"Bi",
"Ca",
"Eu",
"O"
] |
mp-20491 | mp-20491 | LaInCu2 | # generated using pymatgen
data_LaInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86653514
_cell_length_b 4.86653514
_cell_length_c 4.86653514
_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_LaInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88232000
_cell_length_b 6.88232000
_cell_length_c 6.88232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8096953730997734,
1.9867546513873167,
4.866535140000002
],
[
0,
0,
0
],
[
4.214543059649659,
2.9801319770809744,
7.299802710000001
],
[
1.4048476865498867,
0.9933773256936586,
2.433267570000001
]
] | [
[
4.214543059649659,
0,
2.4332675700000004
],
[
1.4048476865498867,
3.9735093027746324,
2.4332675700000004
],
[
0,
0,
4.86653514
]
] | [
57,
49,
29,
29
] | [
1,
1,
1
] | -0.273293 | 0 | 0.03022 | 225 | 225 | [
"La",
"In",
"Cu"
] |
mp-754027 | mp-754027 | NaSmO2 | # generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34440667
_cell_length_b 6.34440667
_cell_length_c 6.34440667
_cell_angle_alpha 136.33331852
_cell_angle_beta 136.33331852
_cell_angle_gamma 63.46543842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71907200
_cell_length_b 4.71907200
_cell_length_c 10.79197400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8387058518162023,
2.16188394602342,
-1.755060931072934
],
[
0.5677733120565126,
3.24282591903513,
1.4171424038798461
],
[
0,
0,
0
],
[
3.109638391575892,
1.08094197301171,
1.4171424039742848
],
[
0.8086223821000259,
0.9507489980142876,
... | [
[
4.380570931335582,
0,
-1.7550609309784952
],
[
-0.7031592277031771,
4.32376789204684,
-1.7550609311673726
],
[
0,
0,
6.344406669999999
]
] | [
11,
11,
62,
62,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.050105 | 3.6562 | 0 | 141 | 141 | [
"Na",
"Sm",
"O"
] |
mp-1188482 | mp-1188482 | Tm2InAu2 | # generated using pymatgen
data_Tm2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97960100
_cell_length_b 7.97960100
_cell_length_c 7.22091800
_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_Tm2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97960100
_cell_length_b 7.97960100
_cell_length_c 7.22091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6104589999999996,
6.727489888686,
1.2521111113140007
],
[
3.610459,
1.252111111314,
6.727489888686
],
[
7.220918,
2.737689388686,
2.7376893886860003
],
[
7.220918,
5.241911611313999,
5.241911611314
],
[
3.6104589999999996,
5.447314520654999... | [
[
7.220918,
0,
4.421537057802754e-16
],
[
-4.886096411561509e-16,
7.979601,
4.886096411561509e-16
],
[
0,
0,
7.979601
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.80846 | 0 | 0.002346 | 136 | 136 | [
"Au",
"In",
"Tm"
] |
mp-38162 | mp-38162 | Sm5CuSe8 | # generated using pymatgen
data_Sm5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63009291
_cell_length_b 7.63009291
_cell_length_c 7.63009291
_cell_angle_alpha 110.26834652
_cell_angle_beta 110.26834652
_cell_angle_gamma 107.88846843
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72358600
_cell_length_b 8.72358600
_cell_length_c 8.98172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1067687692705017,
5.453326982121108,
-2.473428093274045
],
[
1.6884597925281895,
4.698238615436392,
1.4275395606745753
],
[
-0.5095654979979933,
2.2949770237846607,
6.3757812490657715
],
[
-1.8415772831143529,
3.128888345673584,
2.6431973672616316
],... | [
[
7.157641057322096,
0,
-2.6431973677581633
],
[
-3.683154566228706,
6.257776691347168,
-2.3436981754767374
],
[
0,
0,
7.63009291
]
] | [
62,
62,
62,
62,
62,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.895235 | 1.0113 | 0.075616 | 82 | 82 | [
"Cu",
"Se",
"Sm"
] |
mp-976891 | mp-976891 | MgPb5 | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14640357
_cell_length_b 9.14640357
_cell_length_c 5.77074700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.73789080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53149600
_cell_length_b 17.94868600
_cell_length_c 5.77074700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6947476132032526,
5.770747,
4.54954249760484
],
[
0.0017186708038915363,
2.8853734999999996,
0.008735075048485941
],
[
1.145722784892271,
2.8853734999999996,
5.823089848350489
],
[
2.315403009175878,
2.8853734999999996,
2.621538846227653
],
[
1... | [
[
3.465062104618996,
0,
-0.6817687357946806
],
[
9.2800689562535e-16,
5.770747,
3.5335634211195957e-16
],
[
0,
0,
9.14640357
]
] | [
12,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.045772 | 0 | 0.059879 | 38 | 38 | [
"Mg",
"Pb"
] |
mp-1223277 | mp-1223277 | La4Mn3Sb8 | # generated using pymatgen
data_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42204900
_cell_length_b 4.42204900
_cell_length_c 21.22191100
_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_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42204900
_cell_length_b 4.42204900
_cell_length_c 21.22191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2110245,
0,
7.720297780778999
],
[
2.2110245,
0,
18.700408422623997
],
[
-1.3538620383806886e-16,
2.2110245,
2.5215025773760003
],
[
-1.3538620383806886e-16,
2.2110245,
13.501613219221
],
[
2.2110245,
2.2110245,
10.6109555
],
[
... | [
[
4.422049,
0,
2.707724076761377e-16
],
[
-2.707724076761377e-16,
4.422049,
2.707724076761377e-16
],
[
0,
0,
21.221911
]
] | [
57,
57,
57,
57,
25,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.756447 | 0 | 0.04683 | 115 | 115 | [
"La",
"Mn",
"Sb"
] |
mp-1220078 | mp-1220078 | Ni2As3Pd4 | # generated using pymatgen
data_Ni2As3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72149400
_cell_length_b 6.33057748
_cell_length_c 6.66316009
_cell_angle_alpha 121.75911825
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni2As3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66316009
_cell_length_b 10.76538091
_cell_length_c 3.72149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.4521736533193546e-16,
5.637827422115326,
1.877535020815882
],
[
3.7214939999999994,
4.193884820627801,
4.207771878790849
],
[
1.8607469999999995,
5.5611905426043595,
3.442719797413928
],
[
3.7214939999999994,
3.8776153475871964,
0.23054493110437926
... | [
[
3.721494,
0,
2.27875785757304e-16
],
[
-3.469102875351067e-16,
5.665474939821656,
-2.823428197288807
],
[
0,
0,
6.33057748
]
] | [
28,
28,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.329345 | 0 | 0.014423 | 38 | 38 | [
"As",
"Ni",
"Pd"
] |
mp-7348 | mp-7348 | Sr(BRh)2 | # generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15466448
_cell_length_b 6.16374610
_cell_length_c 5.62313119
_cell_angle_alpha 74.58796794
_cell_angle_beta 56.15224177
_cell_angle_gamma 49.25979029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06995000
_cell_length_b 9.46753000
_cell_length_c 10.72952800
_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
],
[
-0.7796478592251536,
3.4600777340313416,
1.5874777425888478
],
[
-0.13178759858790468,
3.098554972068811,
-1.4943953071459843
],
[
1.9350687642276088,
1.9451957273916969,
1.5874777436999736
],
[
2.7062046057686264,
1.514882006639... | [
[
5.420921229221389,
0,
-1.494395304873277
],
[
-2.8465042220406676,
4.613436978708456,
-1.4943953082571102
],
[
0,
0,
6.163746099999999
]
] | [
38,
38,
5,
5,
5,
5,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.550066 | 0 | 0 | 70 | 70 | [
"B",
"Rh",
"Sr"
] |
mp-1189633 | mp-1189633 | Sb2S3 | # generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87740200
_cell_length_b 11.21426500
_cell_length_c 12.20111400
_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_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87740200
_cell_length_b 11.21426500
_cell_length_c 12.20111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9387009999999998,
1.954657603765,
3.4800383384220006
],
[
-4.630261023199969e-16,
7.561790103765,
8.721075661578
],
[
-3.2022021975244506e-16,
5.22959305451,
4.826480072778001
],
[
1.9387009999999993,
10.83672555451,
7.374633927222002
],
[
-5.7... | [
[
3.877402,
0,
2.374223974153773e-16
],
[
-6.866756868520096e-16,
11.214265,
6.866756868520096e-16
],
[
0,
0,
12.201114
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.550498 | 1.2954 | 0.000607 | 31 | 31 | [
"S",
"Sb"
] |
mp-1718 | mp-1718 | ZrFe2 | # generated using pymatgen
data_ZrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98506745
_cell_length_b 4.98506745
_cell_length_c 4.98506745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04995000
_cell_length_b 7.04995000
_cell_length_c 7.04995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
4.317195051278912,
3.0527178964643236,
7.477601175000001
],
[
2.878130034185941,
3.5615042125417102,
4.985067450000001
],
[
2.1585975256394567,
1.5263589482321611,
3.7388005875
],
[
4.317195051278912,
1.5263589482321611,
4.98... | [
[
4.317195051278913,
0,
2.492533725000001
],
[
1.4390650170929697,
4.070290528619098,
2.4925337250000004
],
[
0,
0,
4.98506745
]
] | [
40,
40,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.280446 | 0 | 0 | 227 | 227 | [
"Zr",
"Fe"
] |
mp-1222404 | mp-1222404 | LiBiS2 | # generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74517572
_cell_length_b 6.74517572
_cell_length_c 6.74517611
_cell_angle_alpha 34.30918771
_cell_angle_beta 34.30918771
_cell_angle_gamma 34.30919254
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97899179
_cell_length_b 3.97899179
_cell_length_c 19.02575754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7609132037935216,
1.6953711114862964,
4.546195603816124
],
[
0,
0,
0
],
[
1.3567403574761745,
0.833122317895481,
2.349928107241081
],
[
4.165086050110869,
2.5576199050771122,
6.7424631003911655
]
] | [
[
3.8019757050387573,
0,
1.1736075488161244
],
[
1.719850702548286,
3.3907422229725928,
1.1736075488161242
],
[
0,
0,
6.74517611
]
] | [
3,
83,
16,
16
] | [
1,
1,
1
] | -0.986731 | 1.4793 | 0 | 166 | 166 | [
"Bi",
"Li",
"S"
] |
mp-1215363 | mp-1215363 | Zr4Pd | # generated using pymatgen
data_Zr4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15224942
_cell_length_b 10.15224942
_cell_length_c 10.15224942
_cell_angle_alpha 161.31847111
_cell_angle_beta 161.31847111
_cell_angle_gamma 26.53941810
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29554000
_cell_length_b 3.29554000
_cell_length_c 19.76237600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3041720080136658,
1.3399481434151508,
7.928727851896167
],
[
2.5462532425185818,
2.6161022349912533,
5.327724753565043
],
[
0.6176078279909553,
0.6345500880175865,
3.754753481328877
],
[
1.8596890624958708,
1.9107041795936888,
1.1537503829977525
],
... | [
[
3.251842754881503,
0,
-0.534885592269042
],
[
-0.08798168437196588,
3.25065232300884,
-0.5348855928370359
],
[
0,
0,
10.152249419999999
]
] | [
40,
40,
40,
40,
46
] | [
1,
1,
1
] | -0.275937 | 0 | 0.016883 | 139 | 139 | [
"Pd",
"Zr"
] |
mp-1101075 | mp-1101075 | Y3(CoGe2)2 | # generated using pymatgen
data_Y3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16753900
_cell_length_b 5.70356216
_cell_length_c 8.02938195
_cell_angle_alpha 106.52386617
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.42883861
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Y3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61857314
_cell_length_b 4.16753900
_cell_length_c 8.02938195
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.79040020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.000002460318169939618,
3.8046482877902292,
1.2507364407610682
],
[
2.083771459981772,
1.250751375227571,
5.156468531889838
],
[
0,
0,
0
],
[
-3.103636707805524e-7,
3.1359149649665716,
4.056039866579034
],
[
2.0837693100272734,
1.9194846980... | [
[
4.167539,
0,
2.5518816483358806e-16
],
[
-2.0837700003363975,
5.0553996630178,
-1.6221769773490935
],
[
0,
0,
8.02938195
]
] | [
39,
39,
39,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.72599 | 0 | 0.01376 | 12 | 12 | [
"Co",
"Ge",
"Y"
] |
mp-1028826 | mp-1028826 | Te6MoW3S2 | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45761884
_cell_length_b 3.45761884
_cell_length_c 39.34071100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001616
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45761884
_cell_length_b 3.45761884
_cell_length_c 39.34071100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.728808997723908,
0.998128665281619,
26.400331590059
],
[
1.728808997723908,
0.998128665281619,
11.615305582039
],
[
-5.720467801468775e-16,
1.9962573305632383,
37.509597606505
],
[
-5.720467801468775e-16,
1.9962573305632383,
33.791507009895
],
[
... | [
[
3.457617995447816,
0,
9.794634623208618e-16
],
[
-1.7288089977239094,
2.994385995844857,
2.117180922538792e-16
],
[
0,
0,
39.340711
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.54477 | 0.502 | 0.076503 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-817 | mp-817 | TmTl3 | # generated using pymatgen
data_TmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75901300
_cell_length_b 4.75901300
_cell_length_c 4.75901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75901300
_cell_length_b 4.75901300
_cell_length_c 4.75901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.3795065,
2.3795065,
2.9140550187753215e-16
],
[
2.3795065,
0,
2.3795065
],
[
-1.4570275093876608e-16,
2.3795065,
2.3795065
]
] | [
[
4.759013,
0,
2.9140550187753215e-16
],
[
-2.9140550187753215e-16,
4.759013,
2.9140550187753215e-16
],
[
0,
0,
4.759013
]
] | [
69,
81,
81,
81
] | [
1,
1,
1
] | -0.178116 | 0 | 0 | 221 | 221 | [
"Tm",
"Tl"
] |
mp-1215409 | mp-1215409 | ZrTi2(PbO3)3 | # generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98997900
_cell_length_b 4.49244100
_cell_length_c 11.86100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98997900
_cell_length_b 4.49244100
_cell_length_c 11.86100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.475452689005834e-16,
2.4095971018470004,
1.475452689005834e-16
],
[
-1.4577236106310595e-16,
2.380643319602,
4.008341923000001
],
[
-1.4577236106310595e-16,
2.380643319602,
7.852658077000001
],
[
1.9949894999999997,
4.393346736422,
9.783510267
],
... | [
[
3.989979,
0,
2.4431575055075785e-16
],
[
-2.7508267455041677e-16,
4.492441,
2.7508267455041677e-16
],
[
0,
0,
11.861
]
] | [
40,
22,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.757678 | 2.1033 | 0.021315 | 25 | 25 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1247226 | mp-1247226 | Mg2Sc3VS8 | # generated using pymatgen
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52530927
_cell_length_b 7.46340436
_cell_length_c 7.51697409
_cell_angle_alpha 59.78732040
_cell_angle_beta 59.96793968
_cell_angle_gamma 59.73776834
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51723713
_cell_length_b 7.51723713
_cell_length_c 18.21714600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.3038137622649995,
5.367787549721767,
11.135783540074305
],
[
4.323543963553365,
0.7662353042628496,
3.6901016244308975
],
[
4.313771767544874,
3.0670451637469016,
7.412911754835209
],
[
1.0670251526725092,
3.066928618594672,
1.8401389809635746
],
[... | [
[
6.493425125827428,
0,
3.67937967273562
],
[
2.1339675671738285,
6.133955380475433,
3.680270617422918
],
[
0,
0,
7.466242438271804
]
] | [
12,
12,
21,
21,
21,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.8535 | 0 | 0.045484 | 166 | 166 | [
"Mg",
"S",
"Sc",
"V"
] |
mp-569683 | mp-569683 | InAu3 | # generated using pymatgen
data_InAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83773500
_cell_length_b 5.40768000
_cell_length_c 5.84960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_InAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83773500
_cell_length_b 5.40768000
_cell_length_c 5.84960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
2.4188675,
1.7965178188800002,
2.9248000000000003
],
[
-2.2111991031552915e-16,
3.61116218112,
2.2111991031552915e-16
],
[
-2.206937525690481e-16,
3.60420249696,
2.9248
],
[
2.4188675,
1.8034775030399999,
2.585440646434379e-16
],
[
-5.51322958734... | [
[
4.837735,
0,
2.962258341436561e-16
],
[
-3.3112490014065794e-16,
5.40768,
3.3112490014065794e-16
],
[
0,
0,
5.8496
]
] | [
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.121271 | 0 | 0 | 59 | 59 | [
"In",
"Au"
] |
mp-1187952 | mp-1187952 | ZnAg3 | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81272567
_cell_length_b 5.81272567
_cell_length_c 4.68836900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81272567
_cell_length_b 5.81272567
_cell_length_c 4.68836900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1720922500000008,
3.3559788574521137,
-2.2023402648324405e-7
],
[
3.5162767500000003,
1.6779894287260568,
2.9063627248829866
],
[
3.5162767500000016,
4.1847126664584815,
-1.4354092833831418
],
[
3.5162767500000003,
1.6985112394393762,
-1.11463744371517... | [
[
4.688369,
0,
2.8707980445358387e-16
],
[
1.927289341185268e-15,
5.03396828617817,
-2.906363165351039
],
[
0,
0,
5.81272567
]
] | [
30,
30,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.023789 | 0 | 0.004551 | 194 | 194 | [
"Ag",
"Zn"
] |
mp-3521 | mp-3521 | NaBF4 | # generated using pymatgen
data_NaBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68390583
_cell_length_b 4.68390583
_cell_length_c 6.91762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.48657424
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29941800
_cell_length_b 6.93348600
_cell_length_c 6.91762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.472469201350274,
1.6206806077198492,
5.188218
],
[
2.7635966592731216,
3.0417665164990138,
1.7294060000000004
],
[
3.5690210416827504,
3.9282609004623663,
5.188218000000001
],
[
0.6670448189406448,
0.7341862237564959,
1.729406
],
[
3.0069755872... | [
[
4.68390583,
0,
2.868065141108563e-16
],
[
-0.44783996937660403,
4.662447124218863,
2.868065141108563e-16
],
[
0,
0,
6.917624
]
] | [
11,
11,
5,
5,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.233942 | 8.0695 | 0 | 63 | 63 | [
"Na",
"B",
"F"
] |
mp-1178160 | mp-1178160 | HoBrO | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83290400
_cell_length_b 3.83290400
_cell_length_c 8.87770900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83290400
_cell_length_b 3.83290400
_cell_length_c 8.87770900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.916452,
0,
1.124219801506
],
[
-1.1734884037597718e-16,
1.916452,
7.753489198493999
],
[
1.916452,
0,
6.06205481356
],
[
-1.1734884037597718e-16,
1.916452,
2.8156541864399998
],
[
1.9164519999999998,
1.916452,
2.3469768075195436e-16
]... | [
[
3.832904,
0,
2.3469768075195436e-16
],
[
-2.3469768075195436e-16,
3.832904,
2.3469768075195436e-16
],
[
0,
0,
8.877709
]
] | [
67,
67,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.356659 | 4.514 | 0 | 129 | 129 | [
"Br",
"Ho",
"O"
] |
mp-1113326 | mp-1113326 | Cs2YCuBr6 | # generated using pymatgen
data_Cs2YCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84388320
_cell_length_b 7.84388320
_cell_length_c 7.84388320
_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_Cs2YCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09292600
_cell_length_b 11.09292600
_cell_length_c 11.09292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2643340385059907,
1.601125953499105,
3.9219415999999985
],
[
6.793002115517975,
4.8033778604973225,
11.765824799999999
],
[
4.528668077011984,
3.2022519069982143,
7.8438832000000005
],
[
0,
0,
0
],
[
3.379124558347492,
4.8279519416316266,
... | [
[
6.793002115517976,
0,
3.9219415999999994
],
[
2.2643340385059902,
6.404503813996431,
3.9219416000000007
],
[
0,
0,
7.8438832
]
] | [
55,
55,
39,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.847897 | 2.3867 | 0.048935 | 225 | 225 | [
"Br",
"Cs",
"Cu",
"Y"
] |
mp-1215868 | mp-1215868 | Yb2USe3O2 | # generated using pymatgen
data_Yb2USe3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20024136
_cell_length_b 11.20024136
_cell_length_c 11.20024136
_cell_angle_alpha 160.08444154
_cell_angle_beta 160.08444154
_cell_angle_gamma 28.31039495
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Yb2USe3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354600
_cell_length_b 3.87354600
_cell_length_c 21.72033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6705199714164625,
3.785458327342944,
9.706387907708136
],
[
1.1384595357601937,
1.174109162610911,
6.4844631375866015
],
[
2.5729447297818075,
2.6535137062303145,
3.454794441669656
],
[
3.186793361477848,
3.286584342727935,
6.951167127092353
],
[
... | [
[
3.8151927537371706,
0,
-0.6698230029053968
],
[
-0.11759900086215717,
3.813379894933648,
-0.6698230029656167
],
[
0,
0,
11.20024136
]
] | [
70,
70,
92,
34,
34,
34,
8,
8
] | [
1,
1,
1
] | -2.530236 | 0 | 0.065646 | 107 | 107 | [
"O",
"Se",
"U",
"Yb"
] |
mp-1147746 | mp-1147746 | CoS | # generated using pymatgen
data_CoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63301400
_cell_length_b 3.63301400
_cell_length_c 5.17946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS... | # generated using pymatgen
data_CoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63301400
_cell_length_b 3.63301400
_cell_length_c 5.17946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS... | [
[
0,
0,
0
],
[
1.8165069999999999,
1.816507,
2.2245794831787614e-16
],
[
1.816507,
0,
3.9646051804080003
],
[
-1.1122897415893807e-16,
1.816507,
1.2148588195920003
]
] | [
[
3.633014,
0,
2.2245794831787614e-16
],
[
-2.2245794831787614e-16,
3.633014,
2.2245794831787614e-16
],
[
0,
0,
5.179464
]
] | [
27,
27,
16,
16
] | [
1,
1,
1
] | -0.672082 | 0 | 0.046988 | 129 | 129 | [
"Co",
"S"
] |
mp-1101769 | mp-1101769 | ThReB4 | # generated using pymatgen
data_ThReB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08596008
_cell_length_b 6.08596008
_cell_length_c 3.74787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.06519655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThReB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48832399
_cell_length_b 9.59586599
_cell_length_c 3.74787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.5281228964835533e-16,
4.128738013676647,
0.7952145504387751
],
[
-1.0867294443821e-16,
1.7747638668369101,
3.8117000123013653
],
[
-6.594900462151888e-17,
1.077028979579013,
0.8404808859117486
],
[
3.7478699999999994,
4.826472900934545,
3.766433676828... | [
[
3.74787,
0,
2.2949084995601953e-16
],
[
-3.6148523408656544e-16,
5.9035018805135575,
-1.479045517259859
],
[
0,
0,
6.08596008
]
] | [
90,
90,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.556587 | 0 | 0 | 65 | 65 | [
"B",
"Re",
"Th"
] |
mp-1029573 | mp-1029573 | Ba3GaN3 | # generated using pymatgen
data_Ba3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15490980
_cell_length_b 8.15490980
_cell_length_c 5.79815300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15490980
_cell_length_b 8.15490980
_cell_length_c 5.79815300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.34861475,
0.46488685438287614,
5.473086150352186
],
[
4.348614750000001,
2.090076945389274,
1.7435115026938157
],
[
4.348614750000002,
4.507388302680083,
5.015754619836449
],
[
1.4495382500000025,
6.597472310428522,
-1.3956314451052305
],
[
1.4... | [
[
5.798153,
0,
3.5503447562083117e-16
],
[
2.7038727238976783e-15,
7.062359164811396,
-4.077455094753044
],
[
0,
0,
8.1549098
]
] | [
56,
56,
56,
56,
56,
56,
31,
31,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.645352 | 0.2805 | 0 | 176 | 176 | [
"Ba",
"Ga",
"N"
] |
mp-1173247 | mp-1173247 | Sr3LaCu2HgBiO10 | # generated using pymatgen
data_Sr3LaCu2HgBiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82846519
_cell_length_b 7.74024454
_cell_length_c 9.59161012
_cell_angle_alpha 66.12025687
_cell_angle_beta 90.04643004
_cell_angle_gamma 89.80225043
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr3LaCu2HgBiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82846519
_cell_length_b 7.74024454
_cell_length_c 9.58132585
_cell_angle_alpha 66.25955320
_cell_angle_beta 89.79376862
_cell_angle_gamma 89.80225043
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.936203694380731,
4.237581296790732,
4.722942331601906
],
[
1.9228734520323936,
0.7442971038388616,
3.1476217512773923
],
[
1.930378989557989,
2.8576462899095185,
7.954145287766966
],
[
1.9287165420796992,
6.3769474746014,
9.502854760054467
],
[
... | [
[
3.8284403896124197,
0,
0.013780211393094991
],
[
0.015498187619536932,
7.085237401963483,
3.116176551962047
],
[
0,
0,
9.581325850940738
]
] | [
38,
38,
38,
57,
29,
29,
80,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.203173 | 0 | 0.027089 | 1 | 1 | [
"Bi",
"Cu",
"Hg",
"La",
"O",
"Sr"
] |
mp-1078223 | mp-1078223 | Eu(Ag2Sb)2 | # generated using pymatgen
data_Eu(Ag2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65775942
_cell_length_b 8.65775942
_cell_length_c 8.65775989
_cell_angle_alpha 32.09989243
_cell_angle_beta 32.09989243
_cell_angle_gamma 32.09989474
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(Ag2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78731190
_cell_length_b 4.78731190
_cell_length_c 24.61414519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
5.757608832029157,
3.507709244013401,
5.959970941390345
],
[
0.953063040710187,
0.5806347974578265,
5.344935863912384
],
[
3.8013070570163094,
2.3158711006996664,
4.10226859817245
],
[
2.909364815723033,
1.77247294077156,
7.2... | [
[
4.6007072880321305,
0,
1.3235734576513662
],
[
2.109964584707213,
4.088344041471227,
1.3235734576513662
],
[
0,
0,
8.65775989
]
] | [
63,
47,
47,
47,
47,
51,
51
] | [
1,
1,
1
] | -0.364689 | 0 | 0 | 166 | 166 | [
"Ag",
"Eu",
"Sb"
] |
mp-998599 | mp-998599 | KCaBr3 | # generated using pymatgen
data_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52728271
_cell_length_b 7.52728271
_cell_length_c 10.85699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.73292701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30935800
_cell_length_b 14.42461000
_cell_length_c 10.85699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.536510629238954e-16,
3.6946186327947714,
2.7142477500000006
],
[
2.154678999916107,
3.517686366550824,
8.142743250000002
],
[
0,
0,
5.4284955
],
[
0,
0,
0
],
[
-7.530956639325627e-16,
5.311242373788087,
6.0294842368050015
],
[
... | [
[
4.309357999832214,
0,
1.2207417685969952e-15
],
[
-2.1546789999161073,
7.212304999345595,
4.609131338539357e-16
],
[
0,
0,
10.856991
]
] | [
19,
19,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.273622 | 4.416 | 0 | 63 | 63 | [
"Br",
"Ca",
"K"
] |
mp-1069658 | mp-1069658 | EuGe3Rh | # generated using pymatgen
data_EuGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98046615
_cell_length_b 5.98046615
_cell_length_c 5.98046615
_cell_angle_alpha 136.33384667
_cell_angle_beta 136.33384667
_cell_angle_gamma 63.46462322
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44831600
_cell_length_b 4.44831600
_cell_length_c 10.17294800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0019342762507296397,
0.002274242164958729,
0.004827950579216872
],
[
0.5195676049245811,
3.038383456682057,
1.296839951278347
],
[
2.9155891572448698,
1.0005320543892893,
1.2968399512106485
],
[
2.030889536364201,
2.3878360778253325,
-0.911368956816545... | [
[
4.129243999210646,
0,
-1.6543455593715772
],
[
-0.6627991054299306,
4.075702804585536,
-1.6543455592361802
],
[
0,
0,
5.98046615
]
] | [
63,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.630383 | 0 | 0 | 107 | 107 | [
"Eu",
"Ge",
"Rh"
] |
mp-20982 | mp-20982 | K3Cu2F7 | # generated using pymatgen
data_K3Cu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02344092
_cell_length_b 11.02344092
_cell_length_c 11.02344092
_cell_angle_alpha 158.61006037
_cell_angle_beta 158.61006037
_cell_angle_gamma 30.43100163
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K3Cu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09146800
_cell_length_b 4.09146800
_cell_length_c 21.27404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2259481662072333,
1.2704843254026452,
6.491271023871985
],
[
2.651045885888465,
2.7473528953222663,
3.013577786314454
],
[
1.9384970260478493,
2.0089186103624557,
-0.7592960549067809
],
[
0.3720945041498847,
0.38561192725907345,
1.9702026068546437
],... | [
[
4.020395491109092,
0,
-0.7592960549144456
],
[
-0.1434014390133933,
4.017837220724912,
-0.7592960548991161
],
[
0,
0,
11.02344092
]
] | [
19,
19,
19,
29,
29,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.462075 | 0 | 0.006425 | 139 | 139 | [
"Cu",
"F",
"K"
] |
mp-569824 | mp-569824 | Te2WCl6 | # generated using pymatgen
data_Te2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69974000
_cell_length_b 7.83180053
_cell_length_c 11.54732167
_cell_angle_alpha 102.23461798
_cell_angle_beta 103.92069496
_cell_angle_gamma 88.46552791
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Te2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69974000
_cell_length_b 7.83180053
_cell_length_c 11.54732167
_cell_angle_alpha 102.23461798
_cell_angle_beta 103.92069496
_cell_angle_gamma 88.46552791
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6863395767916993,
1.132098370379,
6.378702508235569
],
[
2.314393748477217,
6.9207287701740094,
9.877678325701075
],
[
4.621330602796683,
6.519334596719995,
8.440111971929927
],
[
3.9932764311111657,
0.7307041969249862,
4.941136154464422
],
[
1... | [
[
6.502966284897475,
0,
1.6118143705423205
],
[
-0.19529610530909206,
7.651432967098996,
1.6596784396231752
],
[
0,
0,
11.54732167
]
] | [
52,
52,
52,
52,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.048732 | 0 | 0.024232 | 2 | 2 | [
"Cl",
"Te",
"W"
] |
mp-1520629 | mp-1520629 | Sr2TbBiO6 | # generated using pymatgen
data_Sr2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09600355
_cell_length_b 6.09600355
_cell_length_c 6.09600355
_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_Sr2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62105090
_cell_length_b 8.62105090
_cell_length_c 8.62105090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.279293935860121,
3.73302454192371,
9.144005325
],
[
1.7597646452867053,
1.244341513974572,
3.0480017750000004
],
[
3.519529290573414,
2.4886830279491403,
6.096003550000001
],
[
0,
0,
0
],
[
2.6179966186943906,
3.763642759442908,
4.53450... | [
[
5.279293935860121,
0,
3.048001775000001
],
[
1.7597646452867068,
4.977366055898279,
3.0480017750000004
],
[
0,
0,
6.096003549999999
]
] | [
38,
38,
65,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.747313 | 2.0184 | 0.06814 | 225 | 225 | [
"Bi",
"O",
"Sr",
"Tb"
] |
mp-1274975 | mp-1274975 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66779012
_cell_length_b 9.23725332
_cell_length_c 4.67650760
_cell_angle_alpha 90.39818478
_cell_angle_beta 89.99057546
_cell_angle_gamma 90.02275318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67650760
_cell_length_b 4.66779012
_cell_length_c 10.32454140
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.53426418
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3255809251812187,
2.3050650480233763,
4.615903549377415
],
[
0.10474469741549493,
0.14118502959916773,
3.1534294649939167
],
[
2.4626796200801526,
2.1383422274719033,
1.4515296352693114
],
[
0.008406452734733054,
4.645160968052561,
9.249974552922106
... | [
[
4.667789751938613,
0,
0.0018536629907752115
],
[
0.0007563290633679618,
4.676394607636969,
0.03249976135263423
],
[
0,
0,
9.23725332
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.71707 | 1.4952 | 0.011711 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-2715 | mp-2715 | CoAs2 | # generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89121300
_cell_length_b 5.93826500
_cell_length_c 5.99373573
_cell_angle_alpha 63.99729643
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93826500
_cell_length_b 5.89121300
_cell_length_c 5.99373573
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.00270357
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0029161504349998982,
3.8863877336297845,
2.3864016112367312
],
[
2.9485226504349993,
1.4507666543612843,
4.000786102853601
],
[
5.888296849564999,
1.4507666543612843,
1.0039182378536007
],
[
2.9426903495649994,
3.8863877336297845,
-0.6104662537632679
... | [
[
5.891213,
0,
3.607327571772638e-16
],
[
-3.268064518904257e-16,
5.3371543879910694,
-2.603415880909668
],
[
0,
0,
5.99373573
]
] | [
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.32579 | 0.171 | 0 | 14 | 14 | [
"Co",
"As"
] |
mp-753493 | mp-753493 | CeU5O12 | # generated using pymatgen
data_CeU5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65520658
_cell_length_b 6.65520658
_cell_length_c 6.65455686
_cell_angle_alpha 80.40553513
_cell_angle_beta 80.40553513
_cell_angle_gamma 119.99765964
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeU5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65544200
_cell_length_b 11.52702001
_cell_length_c 6.65455686
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.47133369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4370198694350695,
2.7555835940187765,
1.1093502421218928
],
[
2.9994433536801104,
0.9187060590786723,
4.43655228635688
],
[
1.874596385190029,
4.592461128958881,
-2.217851802113095
],
[
5.998995828100876,
1.837055729345851,
2.218543532527705
],
[
... | [
[
6.5614738727162445,
0,
-1.1091382333303348
],
[
-1.6874341338461054,
5.511167188037554,
-3.32736786242588
],
[
0,
0,
6.65520658
]
] | [
58,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.807279 | 0 | 0 | 12 | 12 | [
"Ce",
"O",
"U"
] |
mp-10892 | mp-10892 | MnAlPt | # generated using pymatgen
data_MnAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34484239
_cell_length_b 4.34484239
_cell_length_c 5.45114900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34484239
_cell_length_b 4.34484239
_cell_length_c 5.45114900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.7255745
],
[
2.172420998968273,
1.2542479994528197,
1.3627872500000002
],
[
8.205444101578963e-16,
2.50849599890564,
4.088361750000001
],
[
2.172420998968273,
1.2542479994528197,
4.088361750000001
],
[
8.20544... | [
[
4.344841997936544,
0,
1.2307935671722026e-15
],
[
-2.172420998968271,
3.76274399835846,
2.6604486628566183e-16
],
[
0,
0,
5.451149
]
] | [
25,
25,
13,
13,
78,
78
] | [
1,
1,
1
] | -0.636606 | 0 | 0.057668 | 194 | 194 | [
"Mn",
"Al",
"Pt"
] |
mp-690687 | mp-690687 | Ag2H2IOF | # generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90706600
_cell_length_b 4.86077500
_cell_length_c 6.50505793
_cell_angle_alpha 88.80959964
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86077500
_cell_length_b 7.90706600
_cell_length_c 6.50505793
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.19040036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.65613788516884,
4.5906627066631005,
3.9879603653640014
],
[
0.06949511521627987,
1.9129912903293587,
0.03442736536399988
],
[
4.75478995264108,
4.696034908722372,
0.33615309685800077
],
[
-0.02915695225596007,
1.807619088270087,
4.289686096858
],
[... | [
[
4.860775000000001,
0,
2.9763662725627384e-16
],
[
-0.13514199961488135,
6.503653996992458,
3.983199186121304e-16
],
[
0,
0,
7.907066
]
] | [
47,
47,
47,
47,
1,
1,
1,
1,
53,
53,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.050627 | 1.4591 | 0 | 4 | 4 | [
"Ag",
"F",
"H",
"I",
"O"
] |
mp-1187698 | mp-1187698 | VZnCo2 | # generated using pymatgen
data_VZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05024825
_cell_length_b 4.05024825
_cell_length_c 4.05024825
_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_VZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72791601
_cell_length_b 5.72791601
_cell_length_c 5.72791601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.338411917422312,
1.6535069240167528,
4.050248249999999
],
[
0,
0,
0
],
[
1.1692059587111556,
0.8267534620083764,
2.0251241249999987
],
[
3.5076178761334678,
2.480260386025129,
6.075372375
]
] | [
[
3.5076178761334664,
0,
2.0251241249999996
],
[
1.1692059587111563,
3.3070138480335056,
2.0251241249999996
],
[
0,
0,
4.05024825
]
] | [
23,
30,
27,
27
] | [
1,
1,
1
] | -0.156536 | 0 | 0 | 225 | 225 | [
"Co",
"V",
"Zn"
] |
mp-1220458 | mp-1220458 | NbVSi4 | # generated using pymatgen
data_NbVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01680700
_cell_length_b 4.68994100
_cell_length_c 4.71008890
_cell_angle_alpha 60.32921376
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68994100
_cell_length_b 13.01680700
_cell_length_c 4.71008890
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.67078624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1791865008516629,
2.0462604987648834,
11.949676145333001
],
[
1.1791865008516629,
2.0462604987648834,
5.397171703217
],
[
-1.1657839991483372,
2.0462604987648834,
9.769790527464
],
[
-1.1657839991483372,
2.0462604987648834,
3.259577691291
],
[
... | [
[
4.689941,
0,
2.871760616919969e-16
],
[
-2.331567998296675,
4.092520997529768,
2.8840976475422386e-16
],
[
0,
0,
13.016807
]
] | [
41,
41,
41,
23,
23,
23,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.443095 | 0 | 0.026223 | 3 | 3 | [
"Nb",
"Si",
"V"
] |
mp-1185379 | mp-1185379 | LiIn2Ag | # generated using pymatgen
data_LiIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86598501
_cell_length_b 4.86598501
_cell_length_c 4.86598501
_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_LiIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88154200
_cell_length_b 6.88154200
_cell_length_c 6.88154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.214066633094276,
2.979795092632925,
7.298977514999999
],
[
1.4046888776980935,
0.9932650308776411,
2.432992505000001
],
[
2.809377755396185,
1.9865300617552826,
4.865985009999999
]
] | [
[
4.214066633094276,
0,
2.4329925049999996
],
[
1.4046888776980913,
3.973060123510568,
2.4329925049999996
],
[
0,
0,
4.865985009999999
]
] | [
3,
49,
49,
47
] | [
1,
1,
1
] | -0.155251 | 0 | 0.019682 | 225 | 225 | [
"Ag",
"In",
"Li"
] |
mp-1112513 | mp-1112513 | Cs2RbSbF6 | # generated using pymatgen
data_Cs2RbSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96825590
_cell_length_b 6.96825590
_cell_length_c 6.96825590
_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_Cs2RbSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85460200
_cell_length_b 9.85460200
_cell_length_c 9.85460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.011562209823597,
1.422389279344866,
3.4841279499999995
],
[
6.034686629470796,
4.267167838034592,
10.45238385
],
[
4.023124419647198,
2.8447785586897285,
6.9682559
],
[
0,
0,
0
],
[
2.915288717582207,
4.411494833431157,
5.04942817758470... | [
[
6.034686629470797,
0,
3.484127949999999
],
[
2.0115622098235977,
5.689557117379454,
3.4841279500000004
],
[
0,
0,
6.968255899999999
]
] | [
55,
55,
37,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.876077 | 4.0755 | 0.035103 | 225 | 225 | [
"Cs",
"F",
"Rb",
"Sb"
] |
mp-755534 | mp-755534 | Mg3WO6 | # generated using pymatgen
data_Mg3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35952400
_cell_length_b 5.16965000
_cell_length_c 9.25799152
_cell_angle_alpha 56.29493403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16965000
_cell_length_b 5.35952400
_cell_length_c 9.25799152
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.70506597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6408809778883547e-16,
2.6797619999999998,
3.850918704757436
],
[
5.120607237757096,
5.084328521172,
5.704702731596712
],
[
2.633799889631941,
2.404566521172,
5.880497616726087
],
[
2.584802375796345,
9.49749307401287e-33,
0.010814744683497076
],
[... | [
[
5.169604751592691,
0,
0.021629489366993562
],
[
-3.28176195577671e-16,
5.359524,
3.28176195577671e-16
],
[
0,
0,
7.701837409514872
]
] | [
12,
12,
12,
12,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.72436 | 3.5748 | 0.037398 | 14 | 14 | [
"Mg",
"O",
"W"
] |
mp-1186176 | mp-1186176 | NaSn3 | # generated using pymatgen
data_NaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92930918
_cell_length_b 5.92930918
_cell_length_c 5.92930918
_cell_angle_alpha 133.20243501
_cell_angle_beta 133.20243501
_cell_angle_gamma 68.33641440
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70939400
_cell_length_b 4.70939400
_cell_length_c 9.81173000
_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
],
[
3.0392620636600562,
1.0614167963036658,
1.0944205376877287
],
[
0.47357044732814657,
3.1842503889109968,
1.0944205378972487
],
[
1.7564162554941012,
2.1228335926073316,
-1.8702340522075107
]
] | [
[
4.32210787182601,
0,
-1.87023405241703
],
[
-0.809275360837808,
4.245667185214662,
-1.870234051997991
],
[
0,
0,
5.929309179999999
]
] | [
11,
50,
50,
50
] | [
1,
1,
1
] | -0.089468 | 0 | 0.027228 | 139 | 139 | [
"Na",
"Sn"
] |
mp-1219325 | mp-1219325 | ScMn2SbO6 | # generated using pymatgen
data_ScMn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30059200
_cell_length_b 6.32753585
_cell_length_c 6.33480538
_cell_angle_alpha 91.09253903
_cell_angle_beta 91.06888045
_cell_angle_gamma 91.15151016
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ScMn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30059200
_cell_length_b 6.32753585
_cell_length_c 6.33480538
_cell_angle_alpha 91.09253903
_cell_angle_beta 91.06888045
_cell_angle_gamma 91.15151016
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.8674829359508385,
2.7600733395909853,
1.4151356049602402
],
[
1.4631714619471423,
5.9702380437439935,
2.618110391219629
],
[
2.7308973252374162,
1.5916953597620644,
5.921688130165622
],
[
0.2873449303278602,
3.5435586870937645,
4.692115133003741
],
... | [
[
6.299495643567448,
0,
-0.11753377020561824
],
[
-0.12943315164532815,
6.325061334485988,
-0.12064869365523603
],
[
0,
0,
6.33480538
]
] | [
21,
21,
25,
25,
25,
25,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.518829 | 2.1906 | 0 | 1 | 1 | [
"Mn",
"O",
"Sb",
"Sc"
] |
mp-1024987 | mp-1024987 | HoCu4Ag | # generated using pymatgen
data_HoCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04751771
_cell_length_b 5.04751771
_cell_length_c 5.04751771
_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_HoCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13826800
_cell_length_b 7.13826800
_cell_length_c 7.13826800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.371278562911855,
3.0909607142903592,
7.571276565000001
],
[
4.381897855634023,
1.541725870197555,
5.047517710000002
],
[
2.914188622793612,
3.617380172900674,
5.047517710000001
],
[
2.180334006373407,
1.541725870197555,
3.7764442289912354
],
[
... | [
[
4.371278562911855,
0,
2.5237588550000005
],
[
1.4570928543039519,
4.121280952387146,
2.5237588550000005
],
[
0,
0,
5.04751771
]
] | [
67,
29,
29,
29,
29,
47
] | [
1,
1,
1
] | -0.241351 | 0 | 0 | 216 | 216 | [
"Ho",
"Cu",
"Ag"
] |
mp-20676 | mp-20676 | ErNiGe | # generated using pymatgen
data_ErNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21096800
_cell_length_b 6.83712800
_cell_length_c 7.26337600
_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_ErNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21096800
_cell_length_b 6.83712800
_cell_length_c 7.26337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0527419999999998,
3.36721716872,
1.4974829665440001
],
[
3.158226,
3.46991083128,
5.765893033456
],
[
1.0527419999999996,
6.78578116872,
2.1342050334560008
],
[
3.158226,
0.05134683128,
5.129170966544001
],
[
3.158226,
2.09718645708,
3.... | [
[
4.210968,
0,
2.578474241255966e-16
],
[
-4.186533460280372e-16,
6.837128,
4.186533460280372e-16
],
[
0,
0,
7.263376
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.810352 | 0 | 0 | 62 | 62 | [
"Er",
"Ge",
"Ni"
] |
mp-22599 | mp-22599 | NdCoO3 | # generated using pymatgen
data_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41824700
_cell_length_b 5.54264600
_cell_length_c 7.71332700
_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_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41824700
_cell_length_b 5.54264600
_cell_length_c 7.71332700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06317134177299967,
5.29078816576,
5.78499525
],
[
2.6459521582270003,
2.5194651657600002,
5.78499525
],
[
2.772294841773,
3.0231808342400006,
1.9283317500000003
],
[
5.355075658227,
0.25185783424,
1.9283317500000003
],
[
2.7091235,
0,
3... | [
[
5.418247,
0,
3.3177194227698745e-16
],
[
-3.3938918413534403e-16,
5.542646,
3.3938918413534403e-16
],
[
0,
0,
7.713327
]
] | [
60,
60,
60,
60,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.52599 | 1.24 | 0 | 62 | 62 | [
"Co",
"Nd",
"O"
] |
mp-1219940 | mp-1219940 | Pd4W | # generated using pymatgen
data_Pd4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50603692
_cell_length_b 11.50603692
_cell_length_c 11.50603607
_cell_angle_alpha 13.98066948
_cell_angle_beta 13.98066948
_cell_angle_gamma 13.98067298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pd4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80061360
_cell_length_b 2.80061360
_cell_length_c 34.17557029
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4963227212444257,
1.4556986640663714,
2.6527599166712332
],
[
0.8311782432707949,
0.4846909608414605,
4.727178022530785
],
[
3.317618530599861,
1.9346268099777406,
7.460536315324205
],
[
1.6524740526262298,
0.9636191067528297,
9.534954421183757
],
... | [
[
2.7797954930390443,
0,
0.340839133927494
],
[
1.3690012808316112,
2.4193177708192017,
0.340839133927494
],
[
0,
0,
11.50603607
]
] | [
46,
46,
46,
46,
74
] | [
1,
1,
1
] | -0.029141 | 0 | 0.001943 | 166 | 166 | [
"Pd",
"W"
] |
mp-505085 | mp-505085 | NaCuF3 | # generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62870800
_cell_length_b 5.43940600
_cell_length_c 9.48416874
_cell_angle_alpha 55.51686803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43940600
_cell_length_b 5.62870800
_cell_length_c 9.48416874
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.48313197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6322683758154746,
2.5002608361839997,
5.870618505923647
],
[
2.806920738268718,
3.1284471638159994,
1.898852420080337
],
[
0.08732618122662163,
5.314614836183999,
5.832161683263111
],
[
5.351862932857572,
0.3140931638160007,
1.9373092427408722
],
[... | [
[
5.4391891140841935,
0,
-0.048573800180783305
],
[
-3.4465896177675497e-16,
5.628708,
3.4465896177675497e-16
],
[
0,
0,
7.818044726184766
]
] | [
11,
11,
11,
11,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.301889 | 0 | 0.007342 | 14 | 14 | [
"Cu",
"F",
"Na"
] |
mp-1238894 | mp-1238894 | K(CrS2)2 | # generated using pymatgen
data_K(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51096800
_cell_length_b 5.91566500
_cell_length_c 7.63699505
_cell_angle_alpha 89.67741017
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91566500
_cell_length_b 3.51096800
_cell_length_c 7.63699505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.32258983
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.811121345327461e-16,
2.957785618822397,
0.01665326225276165
],
[
1.755484,
0,
3.818497525
],
[
-1.811121345327461e-16,
2.957785618822397,
3.8351507872527617
],
[
-3.0318207543208604e-16,
4.9513390414799305,
2.5227464112417475
],
[
1.7554839999... | [
[
3.510968,
0,
2.1498478615543921e-16
],
[
-3.622242690654922e-16,
5.915571237644794,
0.0333065245055233
],
[
0,
0,
7.63699505
]
] | [
19,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.10461 | 0 | 0.021875 | 10 | 10 | [
"Cr",
"K",
"S"
] |
mp-676540 | mp-676540 | TlSbS2 | # generated using pymatgen
data_TlSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35092900
_cell_length_b 6.47709212
_cell_length_c 7.02992478
_cell_angle_alpha 114.00245541
_cell_angle_beta 110.75006671
_cell_angle_gamma 88.80568016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35092900
_cell_length_b 6.47709212
_cell_length_c 7.02992478
_cell_angle_alpha 114.00245541
_cell_angle_beta 110.75006671
_cell_angle_gamma 88.80568016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.646457017895841,
3.5951272749776435,
8.804772337434239
],
[
0.4386749322739654,
2.2599476900928894,
3.1099608664222673
],
[
2.357596715388139,
0.50221320005396,
6.42711722259936
],
[
2.7275352347816666,
5.352861765016573,
5.487615981257147
],
[
... | [
[
5.938974702326457,
0,
2.2500841424638724
],
[
-0.8538427521566518,
5.855074965070533,
2.6347242813926335
],
[
0,
0,
7.02992478
]
] | [
81,
81,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.575235 | 1.3568 | 0.009518 | 2 | 2 | [
"Tl",
"Sb",
"S"
] |
mp-1219393 | mp-1219393 | ScAlCo | # generated using pymatgen
data_ScAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11728475
_cell_length_b 5.11728475
_cell_length_c 8.14449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.97292579
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19652000
_cell_length_b 8.81717601
_cell_length_c 8.14449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05346102945832896,
2.984566602484478,
5.741700055542001
],
[
2.6162683279167798,
1.4740073076519256,
6.732478237242002
],
[
2.6162683279167798,
1.4740073076519256,
1.412019762758001
],
[
0.05346102945832896,
2.984566602484478,
2.4027979444580003
],
... | [
[
5.1172847500000005,
0,
3.133433194706532e-16
],
[
-2.478793688890757,
4.476849903726717,
3.1334331947065315e-16
],
[
0,
0,
8.144498
]
] | [
21,
21,
21,
21,
13,
13,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.48219 | 0 | 0.010346 | 38 | 38 | [
"Al",
"Co",
"Sc"
] |
mp-1205663 | mp-1205663 | Sr2ZrTiO6 | # generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05787500
_cell_length_b 4.05787500
_cell_length_c 8.28339500
_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_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05787500
_cell_length_b 4.05787500
_cell_length_c 8.28339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0289375,
2.0289375,
0.2829027894350003
],
[
2.0289375,
2.0289375,
4.12277822582
],
[
0,
0,
6.230529500545001
],
[
0,
0,
2.105017754375
],
[
2.0289375,
0,
1.96753824756
],
[
-1.2423659075225164e-16,
2.0289375,
1.967538247... | [
[
4.057875,
0,
2.484731815045033e-16
],
[
-2.484731815045033e-16,
4.057875,
2.484731815045033e-16
],
[
0,
0,
8.283395
]
] | [
38,
38,
40,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.562286 | 1.9486 | 0.044962 | 99 | 99 | [
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1213179 | mp-1213179 | CsGa(SO4)2 | # generated using pymatgen
data_CsGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92670775
_cell_length_b 4.92670775
_cell_length_c 8.83042000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999669
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92670775
_cell_length_b 4.92670775
_cell_length_c 8.83042000
_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,
4.41521
],
[
0,
0,
0
],
[
2.463353998243151,
1.4222179991224015,
7.0704113289600015
],
[
-5.523991633185178e-16,
2.8444359982448035,
1.7600086710400011
],
[
3.8451403999556697,
1.1177140144202997,
7.563572625120001
],
[
1.50... | [
[
4.926707996486302,
0,
1.3956227895723245e-15
],
[
-2.463353998243151,
4.266653997367205,
3.0167384381859794e-16
],
[
0,
0,
8.83042
]
] | [
55,
31,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12578 | 4.0102 | 0 | 150 | 150 | [
"Cs",
"Ga",
"O",
"S"
] |
mp-542951 | mp-542951 | Cs2NaHoCl6 | # generated using pymatgen
data_Cs2NaHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67653082
_cell_length_b 7.67653082
_cell_length_c 7.67653082
_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_Cs2NaHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85625400
_cell_length_b 10.85625400
_cell_length_c 10.85625400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2160235676847293,
1.566965291979076,
3.838265409999999
],
[
6.64807070305419,
4.700895875937233,
11.514796229999998
],
[
4.4320471353694595,
3.1339305839581546,
7.676530819999998
],
[
0,
0,
0
],
[
2.147699129045875,
1.518652618096778,
7... | [
[
6.648070703054189,
0,
3.838265409999999
],
[
2.216023567684731,
6.267861167916312,
3.8382654099999987
],
[
0,
0,
7.67653082
]
] | [
55,
55,
11,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.503487 | 5.3398 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Ho",
"Na"
] |
mp-8996 | mp-8996 | Sc3RuC4 | # generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81640997
_cell_length_b 6.81640997
_cell_length_c 6.81640997
_cell_angle_alpha 151.69801294
_cell_angle_beta 141.41611252
_cell_angle_gamma 48.53542937
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33292600
_cell_length_b 4.50403400
_cell_length_c 12.42815600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5410413814033503,
0.8020205102862038,
2.1458910468348367
],
[
2.3155657009797017,
3.4325122789756954,
2.367641152303688
],
[
3.0441974092273916,
2.1172663946309496,
-1.5588526036107777
],
[
1.6158938680358657,
1.384259741784105e-17,
-0.4074137181800401... | [
[
3.2317877360717318,
0,
-0.8148274363600805
],
[
-0.3751806536886806,
4.234532789261899,
-1.4880503345013942
],
[
0,
0,
6.81640997
]
] | [
21,
21,
21,
44,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.468391 | 0 | 0.002485 | 71 | 71 | [
"Sc",
"Ru",
"C"
] |
mp-1102737 | mp-1102737 | HoAlPd | # generated using pymatgen
data_HoAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47294300
_cell_length_b 6.87758700
_cell_length_c 7.74257600
_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_HoAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47294300
_cell_length_b 6.87758700
_cell_length_c 7.74257600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11823575,
0.224670134529,
5.267398334016
],
[
1.1182357499999998,
3.663463634529,
6.346465665984
],
[
3.3547072499999993,
6.652916865471,
2.475177665984001
],
[
3.3547072499999997,
3.214123365471,
1.3961103340160004
],
[
1.11823575,
1.00660... | [
[
4.472943,
0,
2.7388876638592796e-16
],
[
-4.211307452703724e-16,
6.877587,
4.211307452703724e-16
],
[
0,
0,
7.742576
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.887588 | 0 | 0 | 62 | 62 | [
"Al",
"Ho",
"Pd"
] |
mp-1187079 | mp-1187079 | Sr2CdHg | # generated using pymatgen
data_Sr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71240880
_cell_length_b 5.71240880
_cell_length_c 5.71240880
_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_Sr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07856600
_cell_length_b 8.07856600
_cell_length_c 8.07856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6490303792005934,
1.1660405635153626,
2.8562043999999998
],
[
4.947091137601781,
3.498121690546091,
8.568613200000001
],
[
3.2980607584011876,
2.3320811270307273,
5.7124088
],
[
0,
0,
0
]
] | [
[
4.947091137601781,
0,
2.8562044000000006
],
[
1.6490303792005938,
4.664162254061455,
2.8562044000000006
],
[
0,
0,
5.7124088
]
] | [
38,
38,
48,
80
] | [
1,
1,
1
] | -0.418431 | 0 | 0.008868 | 225 | 225 | [
"Cd",
"Hg",
"Sr"
] |
mp-1225915 | mp-1225915 | La2Al6CuAu | # generated using pymatgen
data_La2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34381000
_cell_length_b 4.34381000
_cell_length_c 10.85863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34381000
_cell_length_b 4.34381000
_cell_length_c 10.85863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
10.827917915927
],
[
2.171905,
2.171905,
5.319505104019
],
[
2.171905,
0,
2.6498223284730003
],
[
-1.329908253151066e-16,
2.171905,
8.198879018671999
],
[
-1.329908253151066e-16,
2.171905,
2.6498223284730003
],
[
2.171905,
... | [
[
4.34381,
0,
2.659816506302132e-16
],
[
-2.659816506302132e-16,
4.34381,
2.659816506302132e-16
],
[
0,
0,
10.858637
]
] | [
57,
57,
13,
13,
13,
13,
13,
13,
29,
79
] | [
1,
1,
1
] | -0.568573 | 0 | 0.003352 | 99 | 99 | [
"Al",
"Au",
"Cu",
"La"
] |
mp-19384 | mp-19384 | Ni(AsO3)2 | # generated using pymatgen
data_Ni(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84553663
_cell_length_b 9.04108000
_cell_length_c 4.84553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.99999569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84553632
_cell_length_b 4.84553632
_cell_length_c 4.52054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0496436069371098e-32,
3.550087479400511e-32,
4.52054
],
[
0,
0,
0
],
[
2.422768105332778,
1.3987858175417358,
6.78081
],
[
2.422768105332779,
1.3987858175417356,
2.2602700000000002
],
[
-4.199999722396833e-7,
2.797571635083472,
6.78081
... | [
[
4.845536630665529,
0,
2.967035462447895e-16
],
[
-2.422768945332723,
4.196357452625207,
2.9670354620403763e-16
],
[
0,
0,
9.04108
]
] | [
28,
28,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.60308 | 2.2427 | 0 | 162 | 162 | [
"Ni",
"As",
"O"
] |
mp-1184512 | mp-1184512 | GdYCu2 | # generated using pymatgen
data_GdYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92044638
_cell_length_b 4.92044638
_cell_length_c 4.92044638
_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_GdYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95856200
_cell_length_b 6.95856200
_cell_length_c 6.95856200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.840821042026119,
2.008763822954104,
4.92044638
],
[
0,
0,
0
],
[
1.4204105210130595,
1.0043819114770516,
2.46022319
],
[
4.261231563039178,
3.013145734431155,
7.3806695699999985
]
] | [
[
4.261231563039179,
0,
2.4602231899999993
],
[
1.4204105210130586,
4.017527645908206,
2.46022319
],
[
0,
0,
4.920446379999999
]
] | [
64,
39,
29,
29
] | [
1,
1,
1
] | -0.22094 | 0 | 0.013985 | 225 | 225 | [
"Cu",
"Gd",
"Y"
] |
mp-1226877 | mp-1226877 | CdPb3Se4 | # generated using pymatgen
data_CdPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17643627
_cell_length_b 14.17643627
_cell_length_c 14.17643599
_cell_angle_alpha 17.64004192
_cell_angle_beta 17.64004192
_cell_angle_gamma 17.64004022
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CdPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34737819
_cell_length_b 4.34737819
_cell_length_c 41.85741262
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.6227595113948525,
0.9519396646811292,
3.7182212610882686
],
[
3.1961197952345595,
1.874900861644678,
7.7548062264632005
],
[
4.769480079074268,
2.7978620586082275,
11.79139119183813
],
[
0.7897612014024596,
0.46328800291239997,... | [
[
4.295970071884774,
0,
0.6665882314632002
],
[
2.096269518584345,
3.749801723289357,
0.6665882314632002
],
[
0,
0,
14.17643599
]
] | [
48,
82,
82,
82,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.770463 | 0.6773 | 0.04092 | 166 | 166 | [
"Cd",
"Pb",
"Se"
] |
mp-1078202 | mp-1078202 | Yb2SnGe2 | # generated using pymatgen
data_Yb2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37513800
_cell_length_b 7.37513800
_cell_length_c 4.38733100
_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_Yb2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37513800
_cell_length_b 7.37513800
_cell_length_c 4.38733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1936654999999994,
4.985578537724,
1.2980095377240004
],
[
2.1936655,
2.389559462276,
6.077128462276
],
[
2.1936655,
1.298009537724,
2.3895594622760004
],
[
2.1936654999999994,
6.077128462276,
4.985578537724
],
[
-2.2579847862425027e-16,
3.6... | [
[
4.387331,
0,
2.686465432974978e-16
],
[
-4.515969572485006e-16,
7.375138,
4.515969572485006e-16
],
[
0,
0,
7.375138
]
] | [
70,
70,
70,
70,
50,
50,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.617738 | 0 | 0 | 127 | 127 | [
"Ge",
"Sn",
"Yb"
] |
mp-980067 | mp-980067 | YHoCu2 | # generated using pymatgen
data_YHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781906
_cell_length_b 4.88781906
_cell_length_c 4.88781906
_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_YHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91242001
_cell_length_b 6.91242001
_cell_length_c 6.91242001
_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
],
[
2.821983650041183,
1.995443775341686,
4.88781906
],
[
1.4109918250205913,
0.9977218876708421,
2.443909529999999
],
[
4.232975475061775,
2.993165663012529,
7.331728589999999
]
] | [
[
4.232975475061775,
0,
2.4439095299999996
],
[
1.410991825020591,
3.990887550683372,
2.4439095299999996
],
[
0,
0,
4.88781906
]
] | [
39,
67,
29,
29
] | [
1,
1,
1
] | -0.248155 | 0 | 0.014516 | 225 | 225 | [
"Cu",
"Ho",
"Y"
] |
mp-1219457 | mp-1219457 | SbAs | # generated using pymatgen
data_SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37958649
_cell_length_b 4.37958649
_cell_length_c 4.37958629
_cell_angle_alpha 55.94861660
_cell_angle_beta 55.94861660
_cell_angle_gamma 55.94861216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | # generated using pymatgen
data_SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10871410
_cell_length_b 4.10871410
_cell_length_c 11.04456425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1350003276776448,
0.7795448140382456,
2.242650253610537
],
[
3.7961389505847034,
2.607277161189827,
5.991530869419123
]
] | [
[
3.6286439759738585,
0,
1.927297416514831
],
[
1.30249530228849,
3.386821975228073,
1.927297416514831
],
[
0,
0,
4.37958629
]
] | [
51,
33
] | [
1,
1,
1
] | -0.014963 | 0 | 0 | 160 | 160 | [
"As",
"Sb"
] |
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