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-675510 | mp-675510 | As4Pd5Pb | # generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.72310211
_cell_length_b 6.81606979
_cell_length_c 6.88341192
_cell_angle_alpha 60.10400328
_cell_angle_beta 55.62289422
_cell_angle_gamma 29.59527156
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93498175
_cell_length_b 6.81606979
_cell_length_c 9.73982465
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.82452466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.998250852282923,
4.43840759470851,
10.653808629088575
],
[
5.611852779588673,
2.3870376797073924,
9.192821829326306
],
[
1.0430540348373953,
0.12931449097109274,
7.4279574183398385
],
[
4.412205950142339,
1.052030164717465,
5.707086402905982
],
[
... | [
[
6.815798351812788,
0,
0.06082934798861291
],
[
3.3687511015230767,
5.680907216583589,
1.8570804749852576
],
[
0,
0,
9.739824649216716
]
] | [
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33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | -0.29182 | 0 | 0.050589 | 9 | 9 | [
"As",
"Pb",
"Pd"
] |
mp-1178958 | mp-1178958 | U | # generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60767000
_cell_length_b 5.09781400
_cell_length_c 4.89063800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_ch... | # generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89063800
_cell_length_b 5.09781400
_cell_length_c 6.60767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_ch... | [
[
3.6679785000000003,
3.495983982734,
1.3689704629300004
],
[
3.6679785,
4.150737017266,
4.67280546293
],
[
1.2226595,
1.601830017266,
5.23869953707
],
[
1.2226595,
0.9470769827340003,
1.93486453707
],
[
3.6679785000000003,
1.5283093437580004,
... | [
[
4.890638,
0,
2.994652086244207e-16
],
[
-3.121510798874282e-16,
5.097814,
3.121510798874282e-16
],
[
0,
0,
6.60767
]
] | [
92,
92,
92,
92,
92,
92,
92,
92
] | [
1,
1,
1
] | 0.039454 | 0 | 0.039454 | 62 | 62 | [
"U"
] |
mp-570469 | mp-570469 | Pr5Tl3 | # generated using pymatgen
data_Pr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53468634
_cell_length_b 9.53468634
_cell_length_c 9.53468634
_cell_angle_alpha 96.39601848
_cell_angle_beta 96.39601848
_cell_angle_gamma 141.00494302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71085000
_cell_length_b 12.71085000
_cell_length_c 6.36471200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.087317817573793,
7.798339977847077,
4.701251147283612
],
[
3.9122820599270223,
1.1895882530755313,
8.019923773637975
],
[
6.396780598934993,
6.254240871559266,
10.537631215461627
],
[
2.6028192784195987,
6.254240871559267,
2.1835437054081885
],
[
... | [
[
5.999733251916081,
0,
2.1243257207025104
],
[
2.9998666255847346,
8.98792823092261,
1.0621628602190782
],
[
0,
0,
9.53468634
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.319834 | 0 | 0 | 140 | 140 | [
"Pr",
"Tl"
] |
mp-773511 | mp-773511 | Co5NiO12 | # generated using pymatgen
data_Co5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89660383
_cell_length_b 4.90154465
_cell_length_c 9.61798881
_cell_angle_alpha 89.97517773
_cell_angle_beta 89.95031583
_cell_angle_gamma 60.03334673
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89660383
_cell_length_b 8.49257568
_cell_length_c 9.61798881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04968417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.448272874710416,
2.830858560154744,
4.811117729628898
],
[
4.896601616617511,
2.830858560154744,
0.004246399189582567
],
[
2.4483008083087556,
1.415429280077372,
0.0021231995947912836
],
[
4.896629550215852,
1.415429280077372,
4.813240679155476
],
... | [
[
4.89660198899165,
0,
0.004246100998891373
],
[
2.448300435934618,
4.2462878402321165,
0.002123497785482477
],
[
0,
0,
9.61798881
]
] | [
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27,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.003404 | 1.1467 | 0.034259 | 12 | 12 | [
"Co",
"Ni",
"O"
] |
mp-24242 | mp-24242 | CuHOF | # generated using pymatgen
data_CuHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46915900
_cell_length_b 5.07660400
_cell_length_c 5.39002939
_cell_angle_alpha 65.66366934
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CuHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07660400
_cell_length_b 6.46915900
_cell_length_c 5.39002939
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.33633066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.328752399162564,
3.7274088655280835,
4.012586437976
],
[
-1.5839318998393324,
3.6392156369840087,
0.7780069379760005
],
[
-0.47333739961374327,
1.1836741361466445,
2.4565725620239998
],
[
4.439346899388153,
1.2718673646907193,
5.691152062024001
],
... | [
[
5.076603999999999,
0,
3.108523419569324e-16
],
[
-2.221189000451178,
4.911083001674728,
3.3004411198868303e-16
],
[
0,
0,
6.469159
]
] | [
29,
29,
29,
29,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.418963 | 0 | 0 | 14 | 14 | [
"Cu",
"F",
"H",
"O"
] |
mp-1222110 | mp-1222110 | MnGa2Ni9 | # generated using pymatgen
data_MnGa2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57321800
_cell_length_b 3.57321800
_cell_length_c 10.69683300
_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_MnGa2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57321800
_cell_length_b 3.57321800
_cell_length_c 10.69683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
3.5662599412020004
],
[
0,
0,
7.131221999999999
],
[
1.786609,
1.786609,
2.1879649931778534e-16
],
[
1.786609,
1.786609,
3.537774274923
],
[
1.786609,
1.786609,
7.159058725077
],
[
1.786609,
... | [
[
3.573218,
0,
2.1879649931778534e-16
],
[
-2.1879649931778534e-16,
3.573218,
2.1879649931778534e-16
],
[
0,
0,
10.696833
]
] | [
25,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.230104 | 0 | 0.001897 | 123 | 123 | [
"Ga",
"Mn",
"Ni"
] |
mp-1076951 | mp-1076951 | CeNiGe | # generated using pymatgen
data_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20498540
_cell_length_b 4.20498540
_cell_length_c 7.68675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999048
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20498540
_cell_length_b 4.20498540
_cell_length_c 7.68675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.8433775
],
[
0,
0,
0
],
[
2.1024930025376536,
1.2138746680908192,
5.76506625
],
[
8.805924136147742e-16,
2.427749336181639,
1.9216887499999997
],
[
2.1024930025376536,
1.2138746680908192,
1.92168875
],
[
8.805924136147742e... | [
[
4.204986005075306,
0,
1.1911755887909766e-15
],
[
-2.102493002537652,
3.6416240042724577,
2.574810955285676e-16
],
[
0,
0,
7.686755
]
] | [
58,
58,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.738344 | 0.0621 | 0.000751 | 194 | 194 | [
"Ce",
"Ge",
"Ni"
] |
mp-1111664 | mp-1111664 | K2LiSbCl6 | # generated using pymatgen
data_K2LiSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38300938
_cell_length_b 7.38300938
_cell_length_c 7.38300938
_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_K2LiSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44115200
_cell_length_b 10.44115200
_cell_length_c 10.44115200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1312912264862667,
1.507050478931834,
3.691504690000002
],
[
6.393873679458799,
4.521151436795498,
11.074514070000001
],
[
4.2625824529725325,
3.014100957863666,
7.383009380000001
],
[
0,
0,
0
],
[
3.2135353358012737,
4.497677618535657,
... | [
[
6.393873679458799,
0,
3.6915046900000013
],
[
2.1312912264862662,
6.0282019157273306,
3.691504690000001
],
[
0,
0,
7.38300938
]
] | [
19,
19,
3,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.847246 | 3.0105 | 0.039365 | 225 | 225 | [
"Cl",
"K",
"Li",
"Sb"
] |
mp-1228426 | mp-1228426 | Al2NiPt | # generated using pymatgen
data_Al2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99899900
_cell_length_b 2.99899900
_cell_length_c 5.98324100
_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_Al2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99899900
_cell_length_b 2.99899900
_cell_length_c 5.98324100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4994995,
1.4994995,
1.377084798837
],
[
1.4994995,
1.4994995,
4.606156201163
],
[
0,
0,
0
],
[
0,
0,
2.9916205
]
] | [
[
2.998999,
0,
1.8363572629980566e-16
],
[
-1.8363572629980566e-16,
2.998999,
1.8363572629980566e-16
],
[
0,
0,
5.983241
]
] | [
13,
13,
28,
78
] | [
1,
1,
1
] | -0.793233 | 0 | 0.056876 | 123 | 123 | [
"Al",
"Ni",
"Pt"
] |
mp-1094240 | mp-1094240 | MgSn5 | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86598609
_cell_length_b 5.86598609
_cell_length_c 5.40388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86598609
_cell_length_b 5.86598609
_cell_length_c 5.40388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7019415,
0,
1.6544620047291992e-16
],
[
6.325089134058937e-16,
1.652076697965926,
0.953826965891474
],
[
1.3124395605026249e-15,
3.428016221494127,
-1.979166047182654
],
[
5.403883000000002,
5.0800929194600535,
1.0253392639397392
],
[
2.7019415... | [
[
5.403883,
0,
3.3089240094583984e-16
],
[
1.9449484739085187e-15,
5.0800929194600535,
-2.932992953675721
],
[
0,
0,
5.86598609
]
] | [
12,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.017011 | 0 | 0.063795 | 189 | 189 | [
"Mg",
"Sn"
] |
mp-5972 | mp-5972 | CsPd2F5 | # generated using pymatgen
data_CsPd2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56533164
_cell_length_b 7.56533164
_cell_length_c 7.56533164
_cell_angle_alpha 127.45212638
_cell_angle_beta 116.66938834
_cell_angle_gamma 86.73581529
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsPd2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69779000
_cell_length_b 7.94293800
_cell_length_c 10.99937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9580706855051626,
0.8911902585757754,
7.112935846707236
],
[
4.106188996060826,
5.548278353554545,
6.812897687709097
],
[
4.032129840782994,
3.219734306065159,
3.1802509472569924
],
[
7.035043417075588,
3.2197343060651593,
12.228015645167957
],
[
... | [
[
6.005827152585189,
0,
2.964866116017232
],
[
2.058432528980799,
6.439468612130319,
3.395635778496753
],
[
0,
0,
7.5653316399023485
]
] | [
55,
55,
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.897018 | 0 | 0 | 74 | 74 | [
"Cs",
"F",
"Pd"
] |
mp-7907 | mp-7907 | Al2ZnSe4 | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78762429
_cell_length_b 6.78762429
_cell_length_c 6.78762429
_cell_angle_alpha 130.97790118
_cell_angle_beta 130.97790118
_cell_angle_gamma 71.84819177
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63194600
_cell_length_b 5.63194600
_cell_length_c 10.99316800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.48208286460205974,
3.7593268704697467,
1.0572939197503937
],
[
2.0295226561125093,
2.506217913646498,
-2.3365182250359666
],
[
0,
0,
0
],
[
2.528927665302796,
3.033400851782039,
2.1339599456394684
],
[
1.0820834323395112,
4.4280910709830055... | [
[
5.124402239133409,
0,
-2.336518224608688
],
[
-1.06535692690839,
5.012435827292996,
-2.3365182254632453
],
[
0,
0,
6.787624289999999
]
] | [
13,
13,
30,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.100774 | 2.1529 | 0 | 82 | 82 | [
"Al",
"Zn",
"Se"
] |
mp-1216903 | mp-1216903 | TiCrS2 | # generated using pymatgen
data_TiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43948442
_cell_length_b 3.43948442
_cell_length_c 5.93033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43948442
_cell_length_b 3.43948442
_cell_length_c 5.93033500
_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,
2.9651675
],
[
1.7197420020488412,
0.9928936679004778,
4.424148516700001
],
[
5.077324487530488e-16,
1.9857873358009557,
1.5061864833000005
]
] | [
[
3.4394840040976815,
0,
9.743265206526718e-16
],
[
-1.7197420020488408,
2.9786810037014337,
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],
[
0,
0,
5.930335
]
] | [
22,
24,
16,
16
] | [
1,
1,
1
] | -1.200471 | 0 | 0.077215 | 164 | 164 | [
"Cr",
"S",
"Ti"
] |
mp-865145 | mp-865145 | NaTl2Bi | # generated using pymatgen
data_NaTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60461886
_cell_length_b 5.60461886
_cell_length_c 5.60461886
_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_NaTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92612800
_cell_length_b 7.92612800
_cell_length_c 7.92612800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.235828207526253,
2.2880760682965255,
5.60461886
],
[
1.6179141037631268,
1.1440380341482626,
2.802309430000001
],
[
4.8537423112893805,
3.4321141024447877,
8.406928290000002
],
[
0,
0,
0
]
] | [
[
4.8537423112893805,
0,
2.8023094300000007
],
[
1.617914103763127,
4.57615213659305,
2.8023094300000007
],
[
0,
0,
5.60461886
]
] | [
11,
81,
81,
83
] | [
1,
1,
1
] | -0.170205 | 0.5745 | 0 | 225 | 225 | [
"Na",
"Tl",
"Bi"
] |
mp-20971 | mp-20971 | SnPt3 | # generated using pymatgen
data_SnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06581200
_cell_length_b 4.06581200
_cell_length_c 4.06581200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06581200
_cell_length_b 4.06581200
_cell_length_c 4.06581200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
2.032906,
2.032906,
2.4895918258674493e-16
],
[
2.032906,
0,
2.032906
],
[
-1.2447959129337246e-16,
2.032906,
2.032906
]
] | [
[
4.065812,
0,
2.4895918258674493e-16
],
[
-2.4895918258674493e-16,
4.065812,
2.4895918258674493e-16
],
[
0,
0,
4.065812
]
] | [
50,
78,
78,
78
] | [
1,
1,
1
] | -0.376997 | 0 | 0 | 221 | 221 | [
"Sn",
"Pt"
] |
mp-1211562 | mp-1211562 | LiEu2RuO6 | # generated using pymatgen
data_LiEu2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75581000
_cell_length_b 5.38360000
_cell_length_c 9.27605262
_cell_angle_alpha 55.27990650
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiEu2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38360000
_cell_length_b 5.75581000
_cell_length_c 9.27605262
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.72009350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6915673023546947,
2.877905,
-0.03539345836553007
],
[
-6.655859316527465e-49,
1.0869843159940537e-32,
3.8125290806522494
],
[
2.7848031937082607,
5.34025202962,
1.8602433558499247
],
[
2.598331411001128,
0.4155579703800006,
5.6940278887235145
],
[
... | [
[
5.383134604709389,
0,
-0.07078691673106068
],
[
-3.524417146500164e-16,
5.75581,
3.524417146500164e-16
],
[
0,
0,
7.625058161304499
]
] | [
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63,
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63,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.469646 | 0 | 0.034844 | 14 | 14 | [
"Eu",
"Li",
"O",
"Ru"
] |
mp-11415 | mp-11415 | Sm9Ga4 | # generated using pymatgen
data_Sm9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82328477
_cell_length_b 8.82328477
_cell_length_c 8.82328477
_cell_angle_alpha 94.84349155
_cell_angle_beta 94.84349155
_cell_angle_gamma 146.21515105
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93960800
_cell_length_b 11.93960800
_cell_length_c 5.12766400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4532078071647057,
2.4176898754575664e-17,
0.7449872351400317
],
[
6.06224937803108,
6.072459150685779,
6.507153199813943
],
[
3.1419091002150075,
3.9777289643953075,
7.300419969765111
],
[
4.217714319805946,
4.464848817240108,
3.7578265052076163
],
... | [
[
4.906415614329411,
0,
1.4899744702800635
],
[
2.453207805691542,
8.442577781635416,
0.7449872346926629
],
[
0,
0,
8.82328477
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.379414 | 0 | 0.006268 | 87 | 87 | [
"Ga",
"Sm"
] |
mp-23618 | mp-23618 | MnNi(BiO3)2 | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51165607
_cell_length_b 5.51165607
_cell_length_c 9.72650102
_cell_angle_alpha 74.64526430
_cell_angle_beta 74.64526430
_cell_angle_gamma 59.67144527
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56223200
_cell_length_b 5.48426200
_cell_length_c 9.72650102
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.77345607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.371065500211865,
2.276458848928229,
8.996773220230038
],
[
1.3710655002118646,
2.276458848928229,
4.133522710230037
],
[
1.297093774344435,
5.054754057383601e-16,
7.2948757650000005
],
[
4.187168226503027,
0,
2.431625255
],
[
-1.48415098266933... | [
[
5.48426200084746,
0,
3.3581419525116504e-16
],
[
-2.742131000423731,
4.552917697856458,
-1.4594555995399268
],
[
0,
0,
9.72650102
]
] | [
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25,
28,
28,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.613337 | 1.0022 | 0.022916 | 15 | 15 | [
"Bi",
"Mn",
"Ni",
"O"
] |
mp-867559 | mp-867559 | Li2VF6 | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55682570
_cell_length_b 5.55682570
_cell_length_c 8.61522700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.49910362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43044200
_cell_length_b 9.69657399
_cell_length_c 8.61522700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4631733493796582e-15,
4.18961811776519,
8.420204106401002
],
[
-8.759666442270397e-16,
2.6146908734504923,
4.042634963161
],
[
2.7152209975966652,
2.233596122426572,
8.350248463161002
],
[
2.7152209975966657,
0.6586688781118742,
4.112590606401001
],... | [
[
5.430441995193332,
0,
1.5383190177594464e-15
],
[
-2.715220997596668,
4.848286995877064,
3.402574403462375e-16
],
[
0,
0,
8.615227
]
] | [
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.107917 | 2.117 | 0.043183 | 36 | 36 | [
"F",
"Li",
"V"
] |
mp-24090 | mp-24090 | BaH4(IO)2 | # generated using pymatgen
data_BaH4(IO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74771767
_cell_length_b 6.74771767
_cell_length_c 8.80088224
_cell_angle_alpha 72.87090193
_cell_angle_beta 72.87090193
_cell_angle_gamma 69.16496630
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaH4(IO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.11092599
_cell_length_b 7.65990200
_cell_length_c 8.80088224
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.96107868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.608882099903055,
2.491718550908323,
8.588037906886834
],
[
3.7384446229059245,
3.6707611403104456,
4.187596786886834
],
[
6.093335361071593,
1.766215979340828,
5.68279984574547
],
[
4.86507631777059,
0.8594440676561346,
2.6923937280281973
],
[
... | [
[
6.448412943262496,
0,
1.987376226886834
],
[
1.8989137795464837,
6.162479691218769,
1.987376226886834
],
[
0,
0,
8.80088224
]
] | [
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.536571 | 3.6603 | 0.001418 | 15 | 15 | [
"Ba",
"H",
"I",
"O"
] |
mp-1245562 | mp-1245562 | CdSiN2 | # generated using pymatgen
data_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36836735
_cell_length_b 4.83855626
_cell_length_c 8.27370596
_cell_angle_alpha 90.00000470
_cell_angle_beta 140.40761643
_cell_angle_gamma 116.78567661
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83855617
_cell_length_b 4.83855617
_cell_length_c 8.27370596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.2542629275064977,
3.1325653394573667,
0.5036669470328836
],
[
1.6092991236359395,
2.088376892971578,
-2.1805168419457335
],
[
2.964335319765382,
1.044188446485789,
0.5036667190756492
],
[
0,
0,
0
],
[
2.7127171203439238,
4.047591851866648,
... | [
[
4.319371515894823,
0,
-2.1805170699029675
],
[
-1.1007732686229428,
4.176753785943155,
-2.1805166139884995
],
[
0,
0,
5.36836735
]
] | [
48,
48,
14,
14,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.719607 | 0 | 0.038489 | 122 | 122 | [
"Cd",
"N",
"Si"
] |
mp-863667 | mp-863667 | Er2TlAg | # generated using pymatgen
data_Er2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22902919
_cell_length_b 5.22902919
_cell_length_c 5.22902919
_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_Er2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39496400
_cell_length_b 7.39496400
_cell_length_c 7.39496400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.509490705223455,
1.0673711138015685,
2.6145145949999993
],
[
4.528472115670366,
3.202113341404708,
7.843543785
],
[
0,
0,
0
],
[
3.0189814104469104,
2.1347422276031387,
5.229029189999999
]
] | [
[
4.5284721156703664,
0,
2.6145145949999997
],
[
1.5094907052234547,
4.269484455206277,
2.6145145949999997
],
[
0,
0,
5.22902919
]
] | [
68,
68,
81,
47
] | [
1,
1,
1
] | -0.340436 | 0 | 0 | 225 | 225 | [
"Er",
"Tl",
"Ag"
] |
mp-1112086 | mp-1112086 | K2ScAgI6 | # generated using pymatgen
data_K2ScAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37011631
_cell_length_b 8.37011631
_cell_length_c 8.37011631
_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_K2ScAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83713200
_cell_length_b 11.83713200
_cell_length_c 11.83713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4162444523634883,
1.7085428372705982,
4.185058154999999
],
[
7.248733357090464,
5.125628511811797,
12.555174464999999
],
[
0,
0,
0
],
[
4.832488904726976,
3.417085674541199,
8.37011631
],
[
3.5984959491937767,
5.162204996872085,
6.23279... | [
[
7.248733357090466,
0,
4.185058154999999
],
[
2.4162444523634874,
6.834171349082395,
4.185058154999999
],
[
0,
0,
8.37011631
]
] | [
19,
19,
21,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.305105 | 2.1951 | 0.050561 | 225 | 225 | [
"Ag",
"I",
"K",
"Sc"
] |
mp-1215370 | mp-1215370 | Zr4CuS8 | # generated using pymatgen
data_Zr4CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42457312
_cell_length_b 7.42457312
_cell_length_c 7.42457312
_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_Zr4CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49993200
_cell_length_b 10.49993200
_cell_length_c 10.49993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.48038735050955,
5.289428074843449,
9.31731583319504
],
[
7.48038735050955,
5.289428074843449,
12.956403526804962
],
[
6.429873220754379,
2.318125415314786,
11.136859680000002
],
[
4.328844961244037,
5.289428074843448,
11.13685968
],
[
2.1432896... | [
[
6.429868934175089,
0,
3.712286560000001
],
[
2.1432896447250296,
6.0621385673278985,
3.7122865600000003
],
[
0,
0,
7.42457312
]
] | [
40,
40,
40,
40,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.714979 | 0 | 0 | 216 | 216 | [
"Cu",
"S",
"Zr"
] |
mp-1207960 | mp-1207960 | Tm2MgTiO6 | # generated using pymatgen
data_Tm2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58375900
_cell_length_b 5.26002700
_cell_length_c 9.23821068
_cell_angle_alpha 56.00872130
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26002700
_cell_length_b 5.58375900
_cell_length_c 9.23821068
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.99127870
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7368171448882577,
5.2052638961849995,
1.8391768721831958
],
[
2.5228031933263066,
0.3784951038150005,
5.755619403287647
],
[
5.1526133624335895,
2.413384396185,
1.8928153134629258
],
[
0.10700697578097543,
3.1703746038149996,
5.701980962007917
],
[... | [
[
5.259620338214565,
0,
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],
[
-3.419066293280113e-16,
5.583759,
3.419066293280113e-16
],
[
0,
0,
7.660202227560142
]
] | [
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22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.726637 | 3.246 | 0.017058 | 14 | 14 | [
"Mg",
"O",
"Ti",
"Tm"
] |
mp-1184347 | mp-1184347 | EuMgTl2 | # generated using pymatgen
data_EuMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36972788
_cell_length_b 5.36972788
_cell_length_c 5.36972788
_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_EuMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59394199
_cell_length_b 7.59394199
_cell_length_c 7.59394199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.100213836993039,
2.1921822272661426,
5.369727880000001
],
[
0,
0,
0
],
[
4.650320755489559,
3.288273340899215,
8.05459182
],
[
1.550106918496519,
1.096091113633071,
2.684863940000001
]
] | [
[
4.650320755489559,
0,
2.68486394
],
[
1.5501069184965186,
4.384364454532288,
2.68486394
],
[
0,
0,
5.369727880000001
]
] | [
63,
12,
81,
81
] | [
1,
1,
1
] | -0.305951 | 0 | 0 | 225 | 225 | [
"Eu",
"Mg",
"Tl"
] |
mp-1225399 | mp-1225399 | Dy3NiPd2 | # generated using pymatgen
data_Dy3NiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49258700
_cell_length_b 5.52677800
_cell_length_c 10.54499966
_cell_angle_alpha 83.02416924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy3NiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52677800
_cell_length_b 4.49258700
_cell_length_c 10.54499966
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.97583076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3694402500000002,
3.268764150436338,
7.864668210137436
],
[
1.1231467499999999,
2.2171017196729137,
2.0091007023141056
],
[
3.36944025,
4.8755578061937275,
0.7083458722734158
],
[
1.1231467499999996,
0.6103080639155243,
9.165423040178126
],
[
3... | [
[
4.492587,
0,
2.750916144720505e-16
],
[
-3.3591240391905026e-16,
5.485865870109252,
-0.6712307475484578
],
[
0,
0,
10.54499966
]
] | [
66,
66,
66,
66,
66,
66,
28,
28,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.754308 | 0 | 0 | 11 | 11 | [
"Dy",
"Ni",
"Pd"
] |
mp-1225214 | mp-1225214 | EuAl3Ag2 | # generated using pymatgen
data_EuAl3Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59428172
_cell_length_b 5.59428172
_cell_length_c 4.41727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuAl3Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59428172
_cell_length_b 5.59428172
_cell_length_c 4.41727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.208635500000001,
2.422395124739901,
-1.3985705720566657
],
[
2.208635500000001,
2.422395124739901,
1.398570287943334
],
[
2.208635500000002,
4.844790249479802,
-2.841133324160694e-7
],
[
4.417271000000001,
1.614930083159934,
... | [
[
4.417271,
0,
2.704798395558214e-16
],
[
1.8548612302024857e-15,
4.844790249479802,
-2.7971411441133323
],
[
0,
0,
5.59428172
]
] | [
63,
13,
13,
13,
47,
47
] | [
1,
1,
1
] | -0.321744 | 0 | 0 | 191 | 191 | [
"Ag",
"Al",
"Eu"
] |
mp-621351 | mp-621351 | SmInAu | # generated using pymatgen
data_SmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83485795
_cell_length_b 7.83485795
_cell_length_c 4.12555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999954
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83485795
_cell_length_b 7.83485795
_cell_length_c 4.12555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.062775,
7.527553445134553e-17,
4.622354649335351
],
[
2.0627750000000007,
2.7821094810127605,
1.6062516279961188
],
[
2.062775000000001,
4.003076570180844,
5.523680593193568
],
[
2.5977550931995582e-15,
6.785186051193604,
-1.9166648593573132
],
[
... | [
[
4.12555,
0,
2.5261708011111814e-16
],
[
2.5977550931995582e-15,
6.785186051193604,
-3.9174290294749636
],
[
0,
0,
7.834857950000001
]
] | [
62,
62,
62,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | -0.739014 | 0 | 0 | 189 | 189 | [
"Au",
"In",
"Sm"
] |
mp-1209291 | mp-1209291 | Rb3YbV2O8 | # generated using pymatgen
data_Rb3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07650998
_cell_length_b 6.07650998
_cell_length_c 7.93525800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999975
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07650998
_cell_length_b 6.07650998
_cell_length_c 7.93525800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.458115608769117e-16,
3.5082746682674846,
5.403617093454001
],
[
3.0382550014808025,
1.7541373341337425,
2.5316409065460013
],
[
0,
0,
0
],
[
0,
0,
3.967629
],
[
7.458115608769117e-16,
3.5082746682674846,
1.9359807647760015
],
[
... | [
[
6.076510002961604,
0,
1.7213351891863004e-15
],
[
-3.038255001480801,
5.262412002401228,
3.7207892484969737e-16
],
[
0,
0,
7.935258
]
] | [
37,
37,
37,
70,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.496629 | 0 | 0 | 164 | 164 | [
"O",
"Rb",
"V",
"Yb"
] |
mp-754712 | mp-754712 | NClO3 | # generated using pymatgen
data_NClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10723900
_cell_length_b 6.99650400
_cell_length_c 11.95156200
_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_NClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10723900
_cell_length_b 6.99650400
_cell_length_c 11.95156200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6767620917469995,
6.9176184174,
6.401782475928
],
[
1.3768574082529998,
0.0788855826,
0.4260014759280001
],
[
2.730381591747,
3.5771375826000003,
5.549779524072
],
[
3.430476908253,
3.4193664174,
11.525560524071999
],
[
0.8909628200749996,
... | [
[
4.107239,
0,
2.514958547341588e-16
],
[
-4.2841231144108264e-16,
6.996504,
4.2841231144108264e-16
],
[
0,
0,
11.951562
]
] | [
7,
7,
7,
7,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.521955 | 2.943 | 0 | 19 | 19 | [
"Cl",
"N",
"O"
] |
mp-2389 | mp-2389 | NdMg2 | # generated using pymatgen
data_NdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13832467
_cell_length_b 6.13832467
_cell_length_c 6.13832467
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68090200
_cell_length_b 8.68090200
_cell_length_c 8.68090200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.5439634005978213,
2.5059605528396567,
6.138324670000001
],
[
1.7719817002989113,
1.2529802764198303,
3.069162335000001
],
[
3.5439634005978204,
4.385430967469398,
9.207487005
],
[
6.201935951046186,
4.385430967469398,
7.672905837500001
],
[
6.2... | [
[
5.315945100896733,
0,
3.0691623349999997
],
[
1.7719817002989093,
5.0119211056793125,
3.069162335000001
],
[
0,
0,
6.13832467
]
] | [
60,
60,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.100641 | 0 | 0.018797 | 227 | 227 | [
"Mg",
"Nd"
] |
mp-4612 | mp-4612 | TiCo2Ge | # generated using pymatgen
data_TiCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13343936
_cell_length_b 4.13343936
_cell_length_c 4.13343936
_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_TiCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84556600
_cell_length_b 5.84556600
_cell_length_c 5.84556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.386442327174994,
1.6874695524560441,
4.133439359999999
],
[
1.1932211635874972,
0.8437347762280228,
2.0667196800000007
],
[
3.579663490762491,
2.5312043286840664,
6.200159039999999
],
[
0,
0,
0
]
] | [
[
3.5796634907624916,
0,
2.0667196799999994
],
[
1.1932211635874965,
3.3749391049120883,
2.0667196799999994
],
[
0,
0,
4.13343936
]
] | [
22,
27,
27,
32
] | [
1,
1,
1
] | -0.512431 | 0 | 0 | 225 | 225 | [
"Ti",
"Co",
"Ge"
] |
mp-1104209 | mp-1104209 | Nd(Ni2Sn)2 | # generated using pymatgen
data_Nd(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77500799
_cell_length_b 6.77500799
_cell_length_c 6.77500799
_cell_angle_alpha 107.90143140
_cell_angle_beta 110.26177162
_cell_angle_gamma 110.26177162
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74659400
_cell_length_b 7.74659400
_cell_length_c 7.97392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5429976638998268,
2.778149973322895,
-2.2143781487811722
],
[
-0.09189061487618541,
5.55629994664579,
0.13187354356218428
],
[
3.6864658976408142,
1.535861318651936,
-0.4000284846627126
],
[
-0.04535406411243874,
3.0771344734519053,
1.9496244924753348
... | [
[
6.355771885351678,
0,
-2.34625169224906
],
[
-3.269776557552025,
5.556299946645791,
-2.082504605313286
],
[
0,
0,
6.77500799
]
] | [
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.410252 | 0 | 0 | 140 | 140 | [
"Nd",
"Ni",
"Sn"
] |
mp-1220945 | mp-1220945 | NaPr2Se3 | # generated using pymatgen
data_NaPr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42431432
_cell_length_b 7.42431432
_cell_length_c 7.42431432
_cell_angle_alpha 146.68948545
_cell_angle_beta 132.01785238
_cell_angle_gamma 59.66408580
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaPr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25580200
_cell_length_b 6.03736800
_cell_length_c 12.88099800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.1240676420276572,
1.8382116462061533,
3.75737043459812
],
[
2.218814861615857,
3.628474983978954,
-0.007581510358981879
],
[
3.7100695802332537,
2.733343315092554,
4.977168679389443
],
[
0.7474569796601461,
4.556144371688216,
... | [
[
4.0772566568229935,
0,
-1.2197658854602509
],
[
-0.7343741531794797,
5.466686630185108,
-2.4547595103006117
],
[
0,
0,
7.42431432
]
] | [
11,
59,
59,
34,
34,
34
] | [
1,
1,
1
] | -1.962482 | 0 | 0 | 71 | 71 | [
"Na",
"Pr",
"Se"
] |
mp-1094855 | mp-1094855 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11668200
_cell_length_b 5.11668200
_cell_length_c 5.11668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11668200
_cell_length_b 5.11668200
_cell_length_c 5.11668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.558341,
2.558341,
3.1330641167774386e-16
],
[
2.558341,
0,
2.558341
],
[
-1.5665320583887193e-16,
2.558341,
2.558341
],
[
0,
0,
0
]
] | [
[
5.116682,
0,
3.1330641167774386e-16
],
[
-3.1330641167774386e-16,
5.116682,
3.1330641167774386e-16
],
[
0,
0,
5.116682
]
] | [
57,
57,
57,
12
] | [
1,
1,
1
] | -0.014454 | 0 | 0.040612 | 221 | 221 | [
"La",
"Mg"
] |
mp-863726 | mp-863726 | Pm2PdRh | # generated using pymatgen
data_Pm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03840876
_cell_length_b 5.03840876
_cell_length_c 5.03840876
_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_Pm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12538600
_cell_length_b 7.12538600
_cell_length_c 7.12538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.363389980810053,
3.0853826443922276,
7.557613139999999
],
[
1.4544633269366842,
1.0284608814640759,
2.5192043799999997
],
[
2.908926653873369,
2.0569217629281513,
5.038408759999999
],
[
0,
0,
0
]
] | [
[
4.363389980810053,
0,
2.5192043799999997
],
[
1.4544633269366833,
4.1138435258563035,
2.51920438
],
[
0,
0,
5.038408759999999
]
] | [
61,
61,
46,
45
] | [
1,
1,
1
] | -0.746067 | 0 | 0 | 225 | 225 | [
"Pd",
"Pm",
"Rh"
] |
mp-1224843 | mp-1224843 | GaMo4(SeS)4 | # generated using pymatgen
data_GaMo4(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19291928
_cell_length_b 7.19291928
_cell_length_c 7.19291928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_GaMo4(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17232400
_cell_length_b 10.17232400
_cell_length_c 10.17232400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
4.152829729733366,
1.1969631609500502,
7.192919279999997
],
[
4.972854537435918,
3.51634357002073,
8.613243910407718
],
[
4.972854537435919,
3.51634357002073,
5.772594649592279
],
[
2.5127801143282595,
3.5163435700207306,
7.1... | [
[
6.229250823850874,
0,
3.596459639999999
],
[
2.076416941283623,
5.872993999009121,
3.5964596399999986
],
[
0,
0,
7.192919279999999
]
] | [
31,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.003543 | 0 | 0.025646 | 216 | 216 | [
"Ga",
"Mo",
"S",
"Se"
] |
mp-867107 | mp-867107 | BeSiOs2 | # generated using pymatgen
data_BeSiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08173430
_cell_length_b 4.08173430
_cell_length_c 4.08173430
_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_BeSiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77244401
_cell_length_b 5.77244401
_cell_length_c 5.77244401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.35659039686553,
1.6663610501027122,
4.081734300000001
],
[
0,
0,
0
],
[
1.1782951984327659,
0.8331805250513555,
2.0408671500000013
],
[
3.5348855952982943,
2.499541575154069,
6.12260145
]
] | [
[
3.534885595298294,
0,
2.04086715
],
[
1.1782951984327645,
3.3327221002054253,
2.0408671500000004
],
[
0,
0,
4.0817343
]
] | [
4,
14,
76,
76
] | [
1,
1,
1
] | -0.277938 | 0 | 0 | 225 | 225 | [
"Be",
"Si",
"Os"
] |
mp-1077790 | mp-1077790 | NbFe2 | # generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82510576
_cell_length_b 4.82510576
_cell_length_c 4.82510576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82373001
_cell_length_b 6.82373001
_cell_length_c 6.82373001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.3928880547022062,
0.9849205889136684,
2.41255288
],
[
0,
0,
0
],
[
3.4822201367555157,
2.462301472284173,
3.6188293199999997
],
[
3.4822201367555157,
2.462301472284173,
6.0313821999999995
],
[
2.7857761094044133,
0.49246029445683465,
4.... | [
[
4.17866416410662,
0,
2.4125528800000002
],
[
1.392888054702206,
3.939682355654677,
2.4125528800000002
],
[
0,
0,
4.82510576
]
] | [
41,
41,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.134802 | 0 | 0 | 227 | 227 | [
"Fe",
"Nb"
] |
mp-1079245 | mp-1079245 | SmPdPb | # generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92556197
_cell_length_b 7.92556197
_cell_length_c 3.97984700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92556197
_cell_length_b 7.92556197
_cell_length_c 3.97984700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9899235000000015,
4.09673185775885,
-2.365249251838346
],
[
1.989923500000001,
2.76700616343661,
1.597531738499515
],
[
1.9899235,
4.360013458022299e-16,
4.73049847078602
],
[
8.759430848527915e-16,
2.2879126737318205,
3.9627809758157304
],
[
3... | [
[
3.979847,
0,
2.4369534448230983e-16
],
[
2.6278292545583737e-15,
6.86373802119546,
-3.962781012552811
],
[
0,
0,
7.92556197
]
] | [
62,
62,
62,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.730085 | 0 | 0 | 189 | 189 | [
"Pb",
"Pd",
"Sm"
] |
mp-754058 | mp-754058 | Ce3Th2O9 | # generated using pymatgen
data_Ce3Th2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86271309
_cell_length_b 6.86271309
_cell_length_c 9.68830494
_cell_angle_alpha 61.85225202
_cell_angle_beta 61.85225202
_cell_angle_gamma 33.25249655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Th2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.15158800
_cell_length_b 3.92722000
_cell_length_c 9.68830494
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.49386710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6382896466787402,
6.387589738301625,
10.494217993892288
],
[
1.3925512004628016,
2.75184519939093,
2.728761344266156
],
[
2.7907733853393055,
5.084448258338632,
5.43261625069624
],
[
2.6382672209623137,
1.265468135982734,
6.102409187085843
],
[
... | [
[
3.8292143944816597,
0,
0.8718796036091344
],
[
1.608892661789699,
6.429995559013319,
1.7786097013020015
],
[
0,
0,
8.8447171250776
]
] | [
58,
58,
58,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.07875 | 0 | 0.07977 | 8 | 8 | [
"Ce",
"O",
"Th"
] |
mp-755315 | mp-755315 | BaTl2O4 | # generated using pymatgen
data_BaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05333177
_cell_length_b 6.05333177
_cell_length_c 11.05594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.48234889
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59191000
_cell_length_b 11.56155200
_cell_length_c 11.05594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.9454719552598675e-16,
1.2492488165810451,
8.2919565
],
[
1.7959550000190414,
4.5315271828499935,
2.763985500000002
],
[
-1.0156042954356315e-16,
4.205526101138081,
6.279421265856001
],
[
-1.0156042954356315e-16,
4.205526101138081,
10.304491734144
],... | [
[
3.591910000038083,
0,
1.0175052911033256e-15
],
[
-1.7959550000190414,
5.7807759994310395,
3.706596688153741e-16
],
[
0,
0,
11.055942
]
] | [
56,
56,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.645695 | 0.0136 | 0.023398 | 63 | 63 | [
"Ba",
"O",
"Tl"
] |
mp-1114500 | mp-1114500 | Rb3LuCl6 | # generated using pymatgen
data_Rb3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04982239
_cell_length_b 8.04982239
_cell_length_c 8.04982239
_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_Rb3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38416800
_cell_length_b 11.38416800
_cell_length_c 11.38416800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.323783561897588,
1.6431631146276144,
4.024911195000001
],
[
6.971350685692764,
4.929489343882842,
12.074733585
],
[
4.6475671237951754,
3.286326229255229,
8.04982239
],
[
0,
0,
0
],
[
3.376968747820813,
5.083223684887401,
5.849081446797... | [
[
6.971350685692764,
0,
4.0249111950000005
],
[
2.323783561897588,
6.572652458510455,
4.0249111950000005
],
[
0,
0,
8.04982239
]
] | [
37,
37,
37,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.454292 | 4.7484 | 0.050969 | 225 | 225 | [
"Cl",
"Lu",
"Rb"
] |
mp-1216451 | mp-1216451 | V6GaSn | # generated using pymatgen
data_V6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88287100
_cell_length_b 4.88287100
_cell_length_c 4.88287100
_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_V6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88287100
_cell_length_b 4.88287100
_cell_length_c 4.88287100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.494948085199859e-16,
2.4414355,
3.6191839852
],
[
2.4414355,
1.2636870148,
2.2687332140993057e-16
],
[
3.6191839852,
0,
2.4414355
],
[
-1.494948085199859e-16,
2.4414355,
1.2636870148
],
[
2.4414355,
3.6191839852,
3.7110591267001296e-16... | [
[
4.882871,
0,
2.989896170399718e-16
],
[
-2.989896170399718e-16,
4.882871,
2.989896170399718e-16
],
[
0,
0,
4.882871
]
] | [
23,
23,
23,
23,
23,
23,
31,
50
] | [
1,
1,
1
] | -0.100355 | 0 | 0.01925 | 200 | 200 | [
"Ga",
"Sn",
"V"
] |
mp-13992 | mp-13992 | Cs2Pt3S4 | # generated using pymatgen
data_Cs2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02270060
_cell_length_b 7.83413787
_cell_length_c 6.43603076
_cell_angle_alpha 77.75536863
_cell_angle_beta 58.05078370
_cell_angle_gamma 44.19384767
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54019600
_cell_length_b 11.08674000
_cell_length_c 14.23800200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.832957910679206,
3.4193042738809813,
0.6117710607744421
],
[
0.9749508473160969,
1.8187289405988185,
4.492381423729409
],
[
3.1448086907648936,
5.219232649598664e-16,
-0.6824963468827251
],
[
0,
0,
0
],
[
-1.7408543117672424,
2.619016607239... | [
[
6.289617381529788,
0,
-1.36499269376545
],
[
-3.4817086235344847,
5.238033214479798,
-1.3649926917306987
],
[
0,
0,
7.83413787
]
] | [
55,
55,
78,
78,
78,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.962856 | 1.718 | 0 | 69 | 69 | [
"Cs",
"Pt",
"S"
] |
mp-561033 | mp-561033 | CsCu5S3 | # generated using pymatgen
data_CsCu5S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91495300
_cell_length_b 9.01488900
_cell_length_c 9.60712700
_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_CsCu5S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91495300
_cell_length_b 9.01488900
_cell_length_c 9.60712700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.2561538094655004e-17,
0.531770272332,
2.40178175
],
[
-5.194412098312792e-16,
8.483118727668,
7.205345250000001
],
[
1.9574764999999996,
6.440633356716,
2.4017817500000005
],
[
1.9574764999999998,
5.199382305195,
8.518918117583
],
[
-3.5327127... | [
[
3.914953,
0,
2.397217330131164e-16
],
[
-5.520027479259342e-16,
9.014889,
5.520027479259342e-16
],
[
0,
0,
9.607127
]
] | [
55,
55,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.541861 | 0.3284 | 0.032489 | 51 | 51 | [
"Cs",
"Cu",
"S"
] |
mp-570935 | mp-570935 | LiI | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56607307
_cell_length_b 4.56607307
_cell_length_c 7.42356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56607307
_cell_length_b 4.56607307
_cell_length_c 7.42356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
2.2830370025845372,
1.3181116680653018,
0.0034074163350008603
],
[
-3.17008419706058e-16,
2.636223336130604,
3.7151899163350004
],
[
2.2830370025845372,
1.3181116680653018,
4.636320708665001
],
[
-3.17008419706058e-16,
2.636223336130604,
0.92453820866500... | [
[
4.5660740051690745,
0,
1.2934634942912346e-15
],
[
-2.2830370025845377,
3.9543350041959053,
2.795913384924214e-16
],
[
0,
0,
7.423565
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | -1.422324 | 4.381 | 0 | 186 | 186 | [
"Li",
"I"
] |
mp-754976 | mp-754976 | Cs2BeO2 | # generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14923165
_cell_length_b 7.14923165
_cell_length_c 7.14923165
_cell_angle_alpha 143.70425186
_cell_angle_beta 143.70425186
_cell_angle_gamma 52.26976923
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45355000
_cell_length_b 4.45355000
_cell_length_c 12.83658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3077786900401283,
1.4567137578892224,
3.989861523945389
],
[
2.469559482378119,
2.7508027935488135,
0.38507093106790974
],
[
0,
0,
0
],
[
0.4246974627395008,
0.47306370842783263,
1.29569634281896
],
[
3.3526407096787465,
3.734452843010203,
... | [
[
4.2320117688975785,
0,
-1.387149597109985
],
[
-0.4546735964793311,
4.207516551438036,
-1.387149597876716
],
[
0,
0,
7.14923165
]
] | [
55,
55,
4,
8,
8
] | [
1,
1,
1
] | -1.971187 | 2.7907 | 0.051696 | 139 | 139 | [
"Cs",
"Be",
"O"
] |
mp-1027404 | mp-1027404 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29129381
_cell_length_b 3.29129381
_cell_length_c 37.07434600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999625
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29129381
_cell_length_b 3.29129381
_cell_length_c 37.07434600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
33.592620018447995
],
[
1.6456469982772897,
0.9501146656416009,
26.627573858466
],
[
1.6456469982772897,
0.9501146656416009,
12.696183936392
],
[
0,
0,
19.661897434602
],
[
0,
0,
24.941617974116003
],
[
0,
0,
11.0107... | [
[
3.29129399655458,
0,
9.323477080537625e-16
],
[
-1.6456469982772903,
2.850343996924803,
2.0153362147349983e-16
],
[
0,
0,
37.074346
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.00109 | 0.3781 | 0.073325 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-4961 | mp-4961 | Na2HgO2 | # generated using pymatgen
data_Na2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19059841
_cell_length_b 7.19059841
_cell_length_c 7.19059841
_cell_angle_alpha 152.08556522
_cell_angle_beta 152.08556522
_cell_angle_gamma 39.88836193
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46870600
_cell_length_b 3.46870600
_cell_length_c 13.51869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1365398110189573,
2.272853327243214,
1.4059353264702865
],
[
1.0218214653978548,
1.0870147635444383,
4.111377964800406
],
[
0,
0,
0
],
[
2.687977056436227,
2.8594728564223746,
3.624685877865344
],
[
0.47038421998058505,
0.5003952343652773,
... | [
[
3.366296265726134,
0,
-0.8366425589554032
],
[
-0.2079349893093222,
3.3598680907876517,
-0.8366425597739052
],
[
0,
0,
7.19059841
]
] | [
11,
11,
80,
8,
8
] | [
1,
1,
1
] | -1.346666 | 1.7429 | 0 | 139 | 139 | [
"Na",
"Hg",
"O"
] |
mp-5380 | mp-5380 | Ca4P2O | # generated using pymatgen
data_Ca4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19542492
_cell_length_b 8.19542492
_cell_length_c 8.19542492
_cell_angle_alpha 148.04152999
_cell_angle_beta 148.04152999
_cell_angle_gamma 45.82406296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51222000
_cell_length_b 4.51222000
_cell_length_c 15.09767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.289349854968047,
3.571096228533151,
3.291611859745658
],
[
0.6928271132917814,
0.7521706113337175,
2.4194843611322145
],
[
1.8132396100110728,
4.323266839866868,
6.332178395735432
],
[
-0.17784887411884098,
2.161633419933434,
-0.6210821747035041
],
... | [
[
4.33787471649751,
0,
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],
[
-0.355697748237682,
4.323266839866868,
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],
[
0,
0,
8.19542492
]
] | [
20,
20,
20,
20,
15,
15,
8
] | [
1,
1,
1
] | -1.770654 | 1.2956 | 0 | 139 | 139 | [
"Ca",
"P",
"O"
] |
mp-31018 | mp-31018 | SrAgBi | # generated using pymatgen
data_SrAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95258438
_cell_length_b 4.95258438
_cell_length_c 8.78972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000511
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95258438
_cell_length_b 4.95258438
_cell_length_c 8.78972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.3948645
],
[
2.4762919987370755,
1.4296879992972331,
6.592296750000001
],
[
1.0326986671341538e-15,
2.859375998594466,
2.1974322500000008
],
[
2.4762919987370755,
1.4296879992972331,
2.1974322500000008
],
[
1.... | [
[
4.95258399747415,
0,
1.4029528640779361e-15
],
[
-2.476291998737074,
4.2890639978917,
3.0325833042370895e-16
],
[
0,
0,
8.789729
]
] | [
38,
38,
47,
47,
83,
83
] | [
1,
1,
1
] | -0.602846 | 0.0546 | 0 | 194 | 194 | [
"Sr",
"Ag",
"Bi"
] |
mp-18861 | mp-18861 | BaNd2Mn2O7 | # generated using pymatgen
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97005701
_cell_length_b 3.97005787
_cell_length_c 10.66546926
_cell_angle_alpha 100.72628749
_cell_angle_beta 100.72628948
_cell_angle_gamma 89.99999649
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97005744
_cell_length_b 3.97005744
_cell_length_c 20.57878016
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8803658342436218,
1.949089100125535,
9.926571625398022
],
[
1.1957036298612669,
1.239398471522426,
6.312177582117881
],
[
2.5650203772109452,
2.6587758305504448,
2.8754988880523853
],
[
3.3832183646664626,
3.5068829706880678,
7.194806397948268
],
[... | [
[
3.900691164395843,
0,
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],
[
-0.13996729729092722,
3.8981782002510705,
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],
[
0,
0,
10.665468997315472
]
] | [
56,
60,
60,
25,
25,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.955975 | 0 | 0.002731 | 139 | 139 | [
"Ba",
"Mn",
"Nd",
"O"
] |
mp-1188779 | mp-1188779 | Nd5Sb3 | # generated using pymatgen
data_Nd5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47916100
_cell_length_b 9.35873589
_cell_length_c 9.35475232
_cell_angle_alpha 120.01408774
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35475230
_cell_length_b 9.35475230
_cell_length_c 6.47916100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2395740208389996,
5.402501488014819,
0.0026563042658008925
],
[
3.239574020839,
2.7012507440074103,
4.678704312132901
],
[
6.479154520839,
2.7012507440074103,
4.678704312132901
],
[
6.479154520839,
5.402501488014819,
0.0026563042658003734
],
[
... | [
[
6.479161,
0,
3.9673418899051824e-16
],
[
-4.96211711601462e-16,
8.103752232022227,
-4.673391703601299
],
[
0,
0,
9.35475232
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.03869 | 0 | 0 | 193 | 193 | [
"Nd",
"Sb"
] |
mp-1079198 | mp-1079198 | Sm(CrB3)2 | # generated using pymatgen
data_Sm(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51799147
_cell_length_b 5.51799147
_cell_length_c 5.51799147
_cell_angle_alpha 147.39189716
_cell_angle_beta 107.45659287
_cell_angle_gamma 81.81560382
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09818200
_cell_length_b 6.52905400
_cell_length_c 8.34060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5649125870364061,
2.570588042171397,
3.586648048316125
],
[
2.6905388974903883,
0.7892630701161373,
1.8374720200840227
],
[
1.4128762600871863,
4.351913014226657,
6.205590887799068
],
[
2.4574775111059934,
4.417010585806604,
2.634270650669694
],
[
... | [
[
2.973589983504763,
0,
0.8697668112508388
],
[
1.129825174072812,
5.141176084342794,
1.6553046271927732
],
[
0,
0,
5.517991469439479
]
] | [
62,
24,
24,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.553028 | 0 | 0.006278 | 71 | 71 | [
"B",
"Cr",
"Sm"
] |
mp-1206221 | mp-1206221 | Dy2Ge6Pd | # generated using pymatgen
data_Dy2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07987700
_cell_length_b 4.10163800
_cell_length_c 11.13438716
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.55682563
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07987700
_cell_length_b 21.89184601
_cell_length_c 4.10163800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1241879064622378,
2.050819,
5.6294123268658
],
[
0.4650344915073871,
2.050819,
2.495297974842978
],
[
1.9794718849205684,
2.050819,
10.621470526807377
],
[
1.5223146433275414,
2.050819,
8.168451514672359
],
[
3.9814043602283156,
0,
10.2... | [
[
4.010819711996095,
0,
-0.7474768043174069
],
[
-2.511528923980576e-16,
4.101638,
2.511528923980576e-16
],
[
0,
0,
11.13438716
]
] | [
66,
66,
32,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.506488 | 0 | 0.068539 | 38 | 38 | [
"Dy",
"Ge",
"Pd"
] |
mp-4259 | mp-4259 | Ca(CoGe)2 | # generated using pymatgen
data_Ca(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90474498
_cell_length_b 5.90474498
_cell_length_c 5.90474498
_cell_angle_alpha 140.65549687
_cell_angle_beta 140.65549687
_cell_angle_gamma 56.85935953
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97553800
_cell_length_b 3.97553800
_cell_length_c 10.38529000
_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
],
[
0.5770319299438841,
2.7845990511964978,
1.6140503069382686
],
[
2.6880109881272465,
0.9281996837321659,
1.6140503073395596
],
[
1.203240146253409,
1.368248015393381,
3.3656545240944546
],
[
2.0618027718177214,
2.3445507195352824,... | [
[
3.7435005172189277,
0,
-1.3383221824597955
],
[
-0.4784575991477971,
3.7127987349286635,
-1.3383221832623775
],
[
0,
0,
5.904744980000001
]
] | [
20,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.47371 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"Ge"
] |
mp-22856 | mp-22856 | Bi2S3 | # generated using pymatgen
data_Bi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02142100
_cell_length_b 11.17050300
_cell_length_c 11.73532500
_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_Bi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02142100
_cell_length_b 11.17050300
_cell_length_c 11.73532500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0053552499999998,
3.646543681332,
6.074309837925
],
[
3.0160657499999997,
7.523959318668001,
5.661015162075
],
[
3.0160657499999997,
9.231795181332,
11.528677662075001
],
[
1.0053552499999998,
1.9387078186679998,
0.20664733792500017
],
[
3.0160... | [
[
4.021421,
0,
2.462410177836974e-16
],
[
-6.839960371907953e-16,
11.170503,
6.839960371907953e-16
],
[
0,
0,
11.735325
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.643965 | 1.5027 | 0 | 62 | 62 | [
"Bi",
"S"
] |
mp-754011 | mp-754011 | Li(BiO2)3 | # generated using pymatgen
data_Li(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72808738
_cell_length_b 6.72808738
_cell_length_c 6.72808759
_cell_angle_alpha 93.14724736
_cell_angle_beta 93.14724736
_cell_angle_gamma 93.14724132
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77265831
_cell_length_b 9.77265831
_cell_length_c 10.99499381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.163842365225904,
3.3532974157887225,
2.9946569300724217
],
[
5.985393931450437,
2.9112992834136104,
4.495918382943864
],
[
4.6296151397235965,
6.144407813225635,
2.307987030197794
],
[
3.7011719210862815,
1.7278602660282865,
... | [
[
6.717939649694259,
0,
-0.3693868649275785
],
[
-0.3902549192424504,
6.706594831577445,
-0.36938686492757855
],
[
0,
0,
6.72808759
]
] | [
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3,
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83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.574219 | 0 | 0.079119 | 148 | 148 | [
"Bi",
"Li",
"O"
] |
mp-758665 | mp-758665 | Li2CrO4 | # generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17030800
_cell_length_b 5.39032925
_cell_length_c 7.76942807
_cell_angle_alpha 83.20305840
_cell_angle_beta 109.09257897
_cell_angle_gamma 114.81599785
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17030800
_cell_length_b 5.39032925
_cell_length_c 7.76942807
_cell_angle_alpha 83.20305840
_cell_angle_beta 109.09257897
_cell_angle_gamma 114.81599785
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.247749049899308,
3.5048661903459144,
8.09530115763347
],
[
5.274201670665843,
1.2653503307078269,
6.120312728134025
],
[
1.7849209427123043,
3.6260456339749667,
3.978250514380535
],
[
1.8113735634788393,
1.3865297743368787,
2.00326208488109
],
[
... | [
[
4.88589600569865,
0,
1.6911845068950886
],
[
2.173226607679496,
4.891395964682793,
0.6379506656194709
],
[
0,
0,
7.76942807
]
] | [
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.038689 | 2.869 | 0.049585 | 2 | 2 | [
"Cr",
"Li",
"O"
] |
mp-559773 | mp-559773 | Na4Sr(SiO3)3 | # generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70404941
_cell_length_b 6.70404941
_cell_length_c 6.68464732
_cell_angle_alpha 70.53740683
_cell_angle_beta 70.53740683
_cell_angle_gamma 109.41805375
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95034117
_cell_length_b 10.95034117
_cell_length_c 6.68464732
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.736162562517012,
2.718586540606763,
0.04387448715621393
],
[
3.0757243306158184,
0.13122703410538383,
5.376438149754312
],
[
4.733334417251012,
2.438212975503672,
3.3908311397378066
],
[
0.09278238228078603,
0.12426412351224936,
3.611643719207219
],
... | [
[
6.302681381153884,
0,
-2.227266755563723
],
[
-3.1567320681774858,
5.478293149594382,
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],
[
0,
0,
6.70404941
]
] | [
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11,
11,
38,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.877355 | 4.0943 | 0.040288 | 155 | 155 | [
"Na",
"O",
"Si",
"Sr"
] |
mp-1228982 | mp-1228982 | CsMnFeF6 | # generated using pymatgen
data_CsMnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62851822
_cell_length_b 7.62851822
_cell_length_c 7.62851822
_cell_angle_alpha 120.24400454
_cell_angle_beta 119.97361794
_cell_angle_gamma 89.81179652
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsMnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60036600
_cell_length_b 7.63156000
_cell_length_c 10.80605800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.37209124800435,
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7.646975659347705
],
[
4.411191299408115,
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],
[
4.391641273706232,
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3.7986877797378304
],
[
1.0965477772472996,
3.116859365507616,
9.534126581733068
],
[
0... | [
[
6.5901869929178645,
0,
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],
[
2.193095554494599,
6.233718731015232,
3.8112167222972
],
[
0,
0,
7.628518220584467
]
] | [
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26,
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9,
9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.892388 | 1.1415 | 0 | 74 | 74 | [
"Cs",
"F",
"Fe",
"Mn"
] |
mp-7384 | mp-7384 | SmF3 | # generated using pymatgen
data_SmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46025400
_cell_length_b 6.67913800
_cell_length_c 7.10106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46025400
_cell_length_b 6.67913800
_cell_length_c 7.10106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
4.171109113942,
4.219919463228,
5.325798000000001
],
[
1.9409821139419994,
5.798787536772,
1.7752660000000005
],
[
2.5192718860579997,
0.880350463228,
5.325798
],
[
0.2891448860579998,
2.459218536772,
1.7752660000000002
],
[
0.3529622002899996,
... | [
[
4.460254,
0,
2.7311178922420893e-16
],
[
-4.0897924863817273e-16,
6.679138,
4.0897924863817273e-16
],
[
0,
0,
7.101064
]
] | [
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.446271 | 7.8606 | 0 | 62 | 62 | [
"Sm",
"F"
] |
mp-1214271 | mp-1214271 | BaZn2Cu2As3 | # generated using pymatgen
data_BaZn2Cu2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71408199
_cell_length_b 6.71408199
_cell_length_c 12.18305600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.45719820
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaZn2Cu2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20997800
_cell_length_b 12.75114399
_cell_length_c 12.18305600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1049889990353137,
4.028392414835993,
9.137292000000002
],
[
5.062665581954292e-16,
2.3471795816504932,
3.0457640000000006
],
[
-1.1468395072522014e-17,
2.1339932052319774,
11.471906655168
],
[
2.1049889990353137,
4.241578791254508,
0.7111493448320011
... | [
[
4.209977998070623,
0,
1.1925897053155643e-15
],
[
-2.104988999035309,
6.375571996486486,
4.1111895091331954e-16
],
[
0,
0,
12.183056
]
] | [
56,
56,
30,
30,
30,
30,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.403422 | 0 | 0.02804 | 63 | 63 | [
"As",
"Ba",
"Cu",
"Zn"
] |
mp-1025689 | mp-1025689 | Mo(WS3)2 | # generated using pymatgen
data_Mo(WS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18817565
_cell_length_b 3.18817565
_cell_length_c 29.11487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999267
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mo(WS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18817565
_cell_length_b 3.18817565
_cell_length_c 29.11487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.397134520299975e-17,
1.8406940017726883,
4.3119188947693243e-16
],
[
1.5940880016136276,
0.920347000886344,
6.735261187252002
],
[
1.5940880016136276,
0.920347000886344,
22.379616812748
],
[
1.5940880016136276,
0.920347000886344,
27.547478542870003
... | [
[
3.1881760032272544,
0,
9.03136757941594e-16
],
[
-1.5940880016136274,
2.761041002659032,
1.952194552446016e-16
],
[
0,
0,
29.114878
]
] | [
42,
74,
74,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.167728 | 1.2722 | 0.002106 | 187 | 187 | [
"Mo",
"S",
"W"
] |
mp-3569 | mp-3569 | Nd(Sb3Os)4 | # generated using pymatgen
data_Nd(Sb3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16778003
_cell_length_b 8.16778003
_cell_length_c 8.16778003
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(Sb3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43134000
_cell_length_b 9.43134000
_cell_length_c 9.43134000
_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
],
[
2.007884671884763,
1.0440397254068536,
2.698471165996655
],
[
1.8424437598308079,
5.624924742673104,
0.024122176733121163
],
[
-0.6368943768753678,
5.624931411637572,
-1.7290346318575212
],
[
4.487222808590939,
1.044033056442385,... | [
[
7.700656863431142,
0,
-2.7225933445404467
],
[
-3.8503284317155715,
6.668964468079958,
-2.722593342729777
],
[
0,
0,
8.16778003
]
] | [
60,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.161003 | 0 | 0.013821 | 204 | 204 | [
"Nd",
"Os",
"Sb"
] |
mp-694885 | mp-694885 | CaLaMnNbO6 | # generated using pymatgen
data_CaLaMnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31559200
_cell_length_b 6.03295900
_cell_length_c 9.58347557
_cell_angle_alpha 50.99858133
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaMnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03295900
_cell_length_b 6.31559200
_cell_length_c 9.58347557
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.00141867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9514199934357994,
5.3241893146159995,
5.230652894242166
],
[
5.967899415036688,
0.991402685384,
1.5075355311638705
],
[
5.93415707622666,
0.916752387944,
5.22623132267495
],
[
2.9176776546257717,
5.398839612055999,
1.501738490769657
],
[
5.9637... | [
[
6.032958843201776,
0,
0.0013754688269992127
],
[
-3.867184763760315e-16,
6.315592,
3.867184763760315e-16
],
[
0,
0,
7.4476101949835884
]
] | [
20,
20,
57,
57,
25,
25,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.162936 | 2.3807 | 0.044376 | 7 | 7 | [
"Ca",
"La",
"Mn",
"Nb",
"O"
] |
mp-1215893 | mp-1215893 | YSc | # generated using pymatgen
data_YSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47931956
_cell_length_b 3.47931956
_cell_length_c 5.49815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999164
_symmetry_Int_Tables_number 1
_chemical_formula_structural YS... | # generated using pymatgen
data_YSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47931956
_cell_length_b 3.47931956
_cell_length_c 5.49815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YS... | [
[
0,
0,
0
],
[
1.7396599998257642,
1.0043929999758738,
2.749075000000001
]
] | [
[
3.479319999651527,
0,
9.85611139769514e-16
],
[
-1.7396599998257622,
3.0131789999276215,
2.1304687811823887e-16
],
[
0,
0,
5.49815
]
] | [
39,
21
] | [
1,
1,
1
] | 0.051091 | 0 | 0.051091 | 187 | 187 | [
"Sc",
"Y"
] |
mp-1178509 | mp-1178509 | BaSr2I6 | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73000292
_cell_length_b 13.73000292
_cell_length_c 8.97478986
_cell_angle_alpha 84.79977005
_cell_angle_beta 84.79977005
_cell_angle_gamma 33.46869732
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.29707599
_cell_length_b 7.90668800
_cell_length_c 8.97478986
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.43087501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.494913149724344,
2.233625749092921,
-1.8738894318048684
],
[
1.8323504009427085,
6.700877247278763,
-1.2161644799250388
],
[
2.972880704663742,
1.202593037814625,
3.6977589838629656
],
[
7.008857719996693,
5.669844536000467,
2.0407797470356828
],
[... | [
[
7.571840162672586,
0,
-2.2766096789492547
],
[
-0.2445766120055337,
8.934502996371684,
-0.8134442327806521
],
[
0,
0,
13.73000292
]
] | [
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.940223 | 3.6669 | 0.051463 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-1080779 | mp-1080779 | YZnSn2 | # generated using pymatgen
data_YZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36765900
_cell_length_b 4.36765900
_cell_length_c 9.91848700
_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_YZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36765900
_cell_length_b 4.36765900
_cell_length_c 9.91848700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3372099035292823e-16,
2.1838295,
7.441959817944
],
[
2.1838295,
0,
2.4765271820560004
],
[
0,
0,
4.9592435
],
[
2.1838295,
2.1838295,
4.9592435
],
[
0,
0,
0
],
[
2.1838295,
2.1838295,
2.6744198070585647e-16
],
[
... | [
[
4.367659,
0,
2.6744198070585647e-16
],
[
-2.6744198070585647e-16,
4.367659,
2.6744198070585647e-16
],
[
0,
0,
9.918487
]
] | [
39,
39,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.461562 | 0 | 0.011834 | 129 | 129 | [
"Sn",
"Y",
"Zn"
] |
mp-1222929 | mp-1222929 | LaAlNi4 | # generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97751731
_cell_length_b 4.97751731
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.45383475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16783400
_cell_length_b 8.50859601
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3523046595832627e-16,
2.2084811074095647,
1.3413568766100457
],
[
2.023925,
0,
1.2392966364821536e-16
],
[
-2.2519388574176237e-16,
3.677695248924852,
-1.0776352133069547
],
[
-4.526704617489012e-17,
0.7392669658942777,
3.7603489665270464
],
[
... | [
[
4.04785,
0,
2.478593272964307e-16
],
[
-2.7046093191665254e-16,
4.416962214819129,
-2.294803556779908
],
[
0,
0,
4.97751731
]
] | [
57,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.465587 | 0 | 0 | 65 | 65 | [
"Al",
"La",
"Ni"
] |
mp-1222152 | mp-1222152 | Mg2ZnSb2 | # generated using pymatgen
data_Mg2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48990543
_cell_length_b 4.48990543
_cell_length_c 7.24735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999162
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48990543
_cell_length_b 4.48990543
_cell_length_c 7.24735600
_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,
4.5418890157759995
],
[
2.2449529993539117,
1.2961239995992906,
7.198247915744001
],
[
-4.350241278556058e-16,
2.592247999198581,
2.7046625277080008
],
[
-4.350241278556058e-16,
2.592247999198581,
5.615700764872
],
[
0,
0,
1.6815677... | [
[
4.489905998707823,
0,
1.2718868541231085e-15
],
[
-2.2449529993539126,
3.888371998797872,
2.7492741566619105e-16
],
[
0,
0,
7.247356
]
] | [
12,
12,
30,
51,
51
] | [
1,
1,
1
] | -0.317221 | 0 | 0.008683 | 156 | 156 | [
"Mg",
"Sb",
"Zn"
] |
mp-4505 | mp-4505 | La3AlN | # generated using pymatgen
data_La3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10099700
_cell_length_b 5.10099700
_cell_length_c 5.10099700
_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_La3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10099700
_cell_length_b 5.10099700
_cell_length_c 5.10099700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5504985,
2.5504985,
3.123459824255125e-16
],
[
2.5504985,
0,
2.5504985
],
[
-1.5617299121275626e-16,
2.5504985,
2.5504985
],
[
0,
0,
0
],
[
2.5504985,
2.5504985,
2.5504985000000002
]
] | [
[
5.100997,
0,
3.123459824255125e-16
],
[
-3.123459824255125e-16,
5.100997,
3.123459824255125e-16
],
[
0,
0,
5.100997
]
] | [
57,
57,
57,
13,
7
] | [
1,
1,
1
] | -0.83443 | 0 | 0 | 221 | 221 | [
"La",
"Al",
"N"
] |
mp-1178115 | mp-1178115 | LaAl3O6 | # generated using pymatgen
data_LaAl3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05859762
_cell_length_b 7.05859762
_cell_length_c 6.24900861
_cell_angle_alpha 68.14826608
_cell_angle_beta 68.14826608
_cell_angle_gamma 79.08154620
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAl3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88678200
_cell_length_b 8.98739000
_cell_length_c 6.24900861
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.85862114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.218696340041692,
5.326349269594467,
4.143203331446423
],
[
1.875800041136723,
1.2136546958910002,
6.57829402123626
],
[
4.791636429761516,
1.2587676432449186,
7.701785681532346
],
[
4.742903352510369,
2.3208904472556204,
3.716319578518074
],
[
... | [
[
5.800018155650199,
0,
2.32591874363276
],
[
2.2944782255282163,
6.540003965485467,
1.336980989049922
],
[
0,
0,
7.05859762
]
] | [
57,
57,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.514137 | 4.2199 | 0.060236 | 15 | 15 | [
"Al",
"La",
"O"
] |
mp-19419 | mp-19419 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05234447
_cell_length_b 5.05234447
_cell_length_c 5.05234518
_cell_angle_alpha 33.15939680
_cell_angle_beta 33.15939680
_cell_angle_gamma 33.15938813
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88336047
_cell_length_b 2.88336047
_cell_length_c 14.31063862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0113716603431575,
1.2299480422475368,
3.3489367889108963
],
[
0.9671479491594039,
0.5914082166343057,
1.8039086328775154
],
[
3.0555953715269113,
1.8684878678607686,
4.893964944944278
]
] | [
[
2.7634813854898552,
0,
0.8227641989108966
],
[
1.2592619351964598,
2.459896084495074,
0.8227641989108966
],
[
0,
0,
5.05234518
]
] | [
3,
26,
8,
8
] | [
1,
1,
1
] | -1.870041 | 1.7063 | 0.074899 | 166 | 166 | [
"Li",
"Fe",
"O"
] |
mp-643384 | mp-643384 | BaHIO | # generated using pymatgen
data_BaHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55922100
_cell_length_b 8.13528700
_cell_length_c 11.22344500
_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_BaHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55922100
_cell_length_b 8.13528700
_cell_length_c 11.22344500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1398052499999995,
5.60749062336,
4.70215207031
],
[
1.13980525,
1.53984712336,
0.9095704296900002
],
[
3.4194157499999998,
2.52779637664,
6.5212929296899995
],
[
3.4194157499999993,
6.5954398766399995,
10.31387457031
],
[
1.1398052499999995,
... | [
[
4.559221,
0,
2.791717702127697e-16
],
[
-4.981426592347537e-16,
8.135287,
4.981426592347537e-16
],
[
0,
0,
11.223445
]
] | [
56,
56,
56,
56,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.130027 | 3.941 | 0 | 62 | 62 | [
"Ba",
"H",
"I",
"O"
] |
mp-20262 | mp-20262 | Pu3Pb | # generated using pymatgen
data_Pu3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79159500
_cell_length_b 4.79159500
_cell_length_c 4.79159500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pu3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79159500
_cell_length_b 4.79159500
_cell_length_c 4.79159500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.3957975,
2.3957975,
2.934005739780231e-16
],
[
2.3957975,
0,
2.3957975
],
[
-1.4670028698901155e-16,
2.3957975,
2.3957975
],
[
0,
0,
0
]
] | [
[
4.791595,
0,
2.934005739780231e-16
],
[
-2.934005739780231e-16,
4.791595,
2.934005739780231e-16
],
[
0,
0,
4.791595
]
] | [
94,
94,
94,
82
] | [
1,
1,
1
] | -0.122081 | 0 | 0 | 221 | 221 | [
"Pb",
"Pu"
] |
mp-1225613 | mp-1225613 | EuInGe | # generated using pymatgen
data_EuInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00878700
_cell_length_b 4.88827900
_cell_length_c 16.20858700
_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_EuInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00878700
_cell_length_b 4.88827900
_cell_length_c 16.20858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.023691735342,
2.348627416619,
14.467330915764002
],
[
2.9894887646579993,
4.792766916619,
9.845549584236
],
[
1.0192982353419997,
2.5396515833809996,
1.7412560842360003
],
[
0.985095264658,
0.09551208338100001,
6.363037415764
],
[
3.40601776910... | [
[
4.008787,
0,
2.45467408400676e-16
],
[
-2.9932076153446123e-16,
4.888279,
2.9932076153446123e-16
],
[
0,
0,
16.208587
]
] | [
63,
63,
63,
63,
49,
49,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.474018 | 0 | 0.037758 | 19 | 19 | [
"Eu",
"Ge",
"In"
] |
mp-778828 | mp-778828 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54121602
_cell_length_b 4.54121602
_cell_length_c 9.00405169
_cell_angle_alpha 89.64699227
_cell_angle_beta 89.64699227
_cell_angle_gamma 88.25421871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51934200
_cell_length_b 6.32366600
_cell_length_c 9.00405169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.49179623
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.028838574215135082,
0.027974023978545086,
1.4392553566316
],
[
4.650469265333046,
4.511053069733114,
7.620754179834342
],
[
0,
0,
4.502025845
],
[
2.2315431914491697,
2.164643864882715,
3.020776369468852
],
[
2.339653919774091,
2.2695135468... | [
[
4.541129828595452,
0,
0.027978923232970673
],
[
0.13817801095273033,
4.539027093711659,
0.02797892323297068
],
[
0,
0,
9.00405169
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.946627 | 0 | 0.052952 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-23714 | mp-23714 | SrH2 | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86119200
_cell_length_b 6.36503300
_cell_length_c 7.30165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86119200
_cell_length_b 6.36503300
_cell_length_c 7.30165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
0.9652979999999997,
4.842542566532001,
2.8422049385150006
],
[
2.895894,
1.522490433468,
4.459448061485
],
[
0.9652979999999999,
1.660026066532,
0.8086215614850001
],
[
2.8958939999999997,
4.705006933468,
6.4930314385150005
],
[
0.965297999999999... | [
[
3.861192,
0,
2.3642982118466833e-16
],
[
-3.8974586449586377e-16,
6.365033,
3.8974586449586377e-16
],
[
0,
0,
7.301653
]
] | [
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.65263 | 3.2355 | 0 | 62 | 62 | [
"Sr",
"H"
] |
mp-19005 | mp-19005 | Y6WO12 | # generated using pymatgen
data_Y6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50970903
_cell_length_b 6.50970903
_cell_length_c 6.50970905
_cell_angle_alpha 98.68717353
_cell_angle_beta 98.68717353
_cell_angle_gamma 98.68717919
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87692380
_cell_length_b 9.87692380
_cell_length_c 9.41944468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7261545930173545,
4.331186969399372,
1.0213425475704156
],
[
1.3346976269812667,
3.8658339920913662,
0.02559009032660851
],
[
3.7637945820754073,
0.9110439554523214,
1.3155208869772697
],
[
0.5640094528363433,
2.0011799110165667,
3.5219197420941724
]... | [
[
6.435027850752095,
0,
-0.9832233801677056
],
[
-1.144863804898398,
6.33236688041594,
-0.9832233801677056
],
[
0,
0,
6.50970905
]
] | [
39,
39,
39,
39,
39,
39,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.669244 | 3.4709 | 0 | 148 | 148 | [
"Y",
"W",
"O"
] |
mp-1079542 | mp-1079542 | CoNiAs | # generated using pymatgen
data_CoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09603287
_cell_length_b 6.09603287
_cell_length_c 3.40448300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09603287
_cell_length_b 6.09603287
_cell_length_c 3.40448300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7022415000000013,
3.21529592394547,
4.239680443370478
],
[
1.7022415000000009,
2.064024057049857,
1.1916642551184542
],
[
1.7022415,
2.7314900074119544e-18,
3.7127034750133214
],
[
5.288047301012541e-16,
1.3812073693478837,
5.298592226147461
],
[
... | [
[
3.404483,
0,
2.0846446043507893e-16
],
[
2.0212239230858328e-15,
5.279319980995328,
-3.048017566497748
],
[
0,
0,
6.096032870000001
]
] | [
27,
27,
27,
28,
28,
28,
33,
33,
33
] | [
1,
1,
1
] | -0.170529 | 0 | 0.062062 | 189 | 189 | [
"As",
"Co",
"Ni"
] |
mp-862914 | mp-862914 | Er2ZnTc | # generated using pymatgen
data_Er2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89254536
_cell_length_b 4.89254536
_cell_length_c 4.89254536
_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_Er2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91910400
_cell_length_b 6.91910400
_cell_length_c 6.91910400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.23706857092768,
2.996059918855357,
7.338818039999998
],
[
1.412356190309227,
0.9986866396184524,
2.4462726800000003
],
[
0,
0,
0
],
[
2.824712380618453,
1.9973732792369048,
4.892545359999998
]
] | [
[
4.237068570927682,
0,
2.4462726799999994
],
[
1.4123561903092259,
3.9947465584738096,
2.44627268
],
[
0,
0,
4.892545359999999
]
] | [
68,
68,
30,
43
] | [
1,
1,
1
] | -0.186251 | 0 | 0.075876 | 225 | 225 | [
"Er",
"Tc",
"Zn"
] |
mp-972244 | mp-972244 | Tm2ZnGa | # generated using pymatgen
data_Tm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98247944
_cell_length_b 4.98247944
_cell_length_c 4.98247944
_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_Tm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04629000
_cell_length_b 7.04629000
_cell_length_c 7.04629000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.314953768873663,
3.0511330704770185,
7.473719159999999
],
[
1.4383179229578875,
1.0170443568256728,
2.491239719999999
],
[
0,
0,
0
],
[
2.876635845915776,
2.0340887136513452,
4.982479439999999
]
] | [
[
4.314953768873663,
0,
2.4912397199999994
],
[
1.438317922957887,
4.068177427302691,
2.4912397199999994
],
[
0,
0,
4.98247944
]
] | [
69,
69,
30,
31
] | [
1,
1,
1
] | -0.482816 | 0 | 0.006925 | 225 | 225 | [
"Tm",
"Zn",
"Ga"
] |
mp-33916 | mp-33916 | Nd2CuO4 | # generated using pymatgen
data_Nd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98774313
_cell_length_b 3.98774313
_cell_length_c 6.52367809
_cell_angle_alpha 73.93412214
_cell_angle_beta 73.93412214
_cell_angle_gamma 90.08129785
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63551800
_cell_length_b 5.64352000
_cell_length_c 6.52367809
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.05725851
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.299039011008769,
2.5021939420242485,
0.5043781940189019
],
[
1.2092516625117442,
1.3161073691359375,
3.8121445421096554
],
[
0,
0,
0
],
[
-0.1618538530772125,
1.909150655580093,
5.971889251532139
],
[
0.7044181351858448,
2.873649748477845,
... | [
[
3.8319983796749386,
0,
-1.103577676935721
],
[
-0.323707706154425,
3.818301311160186,
-1.103577676935721
],
[
0,
0,
6.52367809
]
] | [
60,
60,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.961352 | 0 | 0.011252 | 12 | 12 | [
"Cu",
"Nd",
"O"
] |
mvc-12526 | mvc-12526 | Mg(NiO2)2 | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93158819
_cell_length_b 5.93158819
_cell_length_c 5.89263312
_cell_angle_alpha 60.23833739
_cell_angle_beta 60.23833739
_cell_angle_gamma 59.52910837
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29810001
_cell_length_b 5.88932000
_cell_length_c 5.89263312
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87819208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.007629116866211247,
1.8133959727505786,
0.013340319154057829
],
[
3.431931844220587,
3.020741024315926,
0.06950825664705988
],
[
1.719780480543399,
2.417068498533253,
-2.9243698070994424
],
[
0.883381890067954,
4.834136997066505,
-1.4211072649143306
... | [
[
5.112358142037689,
0,
-2.9236765085691054
],
[
-1.6727971809508904,
4.834136997066505,
-2.9250631056297784
],
[
0,
0,
5.931588190000001
]
] | [
12,
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.558867 | 0 | 0.015238 | 12 | 12 | [
"Mg",
"Ni",
"O"
] |
mp-1206713 | mp-1206713 | Al2Zn | # generated using pymatgen
data_Al2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82825553
_cell_length_b 2.82825553
_cell_length_c 6.93578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82825553
_cell_length_b 2.82825553
_cell_length_c 6.93578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4141280007610995,
0.8164470004190238,
4.638834007236
],
[
1.3531812718660473e-16,
1.6328940008380475,
2.2969519927640003
],
[
0,
0,
0
]
] | [
[
2.828256001522199,
0,
8.011797194565181e-16
],
[
-1.4141280007610997,
2.4493410012570718,
1.7318070409926504e-16
],
[
0,
0,
6.935786
]
] | [
13,
13,
30
] | [
1,
1,
1
] | 0.007886 | 0 | 0.007886 | 164 | 164 | [
"Al",
"Zn"
] |
mp-568448 | mp-568448 | Cs2AgAuCl6 | # generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38291039
_cell_length_b 7.38291039
_cell_length_c 7.38291039
_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_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44101200
_cell_length_b 10.44101200
_cell_length_c 10.44101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1312626505346923,
1.5070302726826963,
3.6914551949999983
],
[
6.393787951604078,
4.521090818048089,
11.074365584999999
],
[
4.262525301069385,
3.0140605453653917,
7.382910389999999
],
[
0,
0,
0
],
[
3.182644353720563,
4.541242826854401,
... | [
[
6.393787951604079,
0,
3.6914551949999996
],
[
2.1312626505346914,
6.028121090730785,
3.691455194999999
],
[
0,
0,
7.38291039
]
] | [
55,
55,
47,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.396613 | 0 | 0.054408 | 225 | 225 | [
"Ag",
"Au",
"Cl",
"Cs"
] |
mp-757641 | mp-757641 | V5CoO12 | # generated using pymatgen
data_V5CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79555308
_cell_length_b 6.79555306
_cell_length_c 5.85730805
_cell_angle_alpha 75.18204801
_cell_angle_beta 104.81794958
_cell_angle_gamma 95.60531092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V5CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06877700
_cell_length_b 9.12895918
_cell_length_c 5.85730805
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.19500690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.283671217320736,
4.011185010751838,
6.944424401607052
],
[
2.778395455803195,
5.216800406798733,
5.059535360280528
],
[
4.533465067214745,
1.345141782875446,
3.891286434773598
],
[
1.9761083749509074,
2.5675455169356405,
2.0105957232012384
],
[
... | [
[
5.662513402997401,
0,
1.497998515843588
],
[
1.6221460091778237,
6.565638644230881,
0.6637566644229652
],
[
0,
0,
6.79555308
]
] | [
23,
23,
23,
23,
23,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.242933 | 0.0467 | 0.059685 | 5 | 5 | [
"Co",
"O",
"V"
] |
mp-1205496 | mp-1205496 | Y2MgSi2 | # generated using pymatgen
data_Y2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17292700
_cell_length_b 7.17292700
_cell_length_c 4.22878400
_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_Y2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17292700
_cell_length_b 7.17292700
_cell_length_c 4.22878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1143919999999996,
4.870589583247999,
1.2841260832480004
],
[
2.114392,
2.3023374167519997,
5.888800916752001
],
[
2.1143919999999996,
1.2841260832480001,
2.302337416752
],
[
2.114391999999999,
5.888800916752,
4.870589583248
],
[
0,
0,
0... | [
[
4.228784,
0,
2.5893833949427703e-16
],
[
-4.3921510455338133e-16,
7.172927,
4.3921510455338133e-16
],
[
0,
0,
7.172927
]
] | [
39,
39,
39,
39,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.704297 | 0 | 0 | 127 | 127 | [
"Mg",
"Si",
"Y"
] |
mp-1101946 | mp-1101946 | TbAsPd | # generated using pymatgen
data_TbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17731800
_cell_length_b 7.07956100
_cell_length_c 7.98060000
_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_TbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17731800
_cell_length_b 7.07956100
_cell_length_c 7.98060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0443294999999997,
3.748747902037,
2.4626854704000003
],
[
1.0443295,
0.208967402037,
1.5276145296
],
[
3.1329884999999997,
3.330813097963,
5.5179145296000005
],
[
3.1329884999999993,
6.8705935979629995,
6.452985470400001
],
[
1.0443295,
1.7... | [
[
4.177318,
0,
2.5578695588603113e-16
],
[
-4.3349808590092175e-16,
7.079561,
4.3349808590092175e-16
],
[
0,
0,
7.9806
]
] | [
65,
65,
65,
65,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.195221 | 0.0546 | 0 | 62 | 62 | [
"As",
"Pd",
"Tb"
] |
mp-753811 | mp-753811 | Li2VCrO4 | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00266500
_cell_length_b 5.14486300
_cell_length_c 5.14759700
_cell_angle_alpha 71.00415139
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14486300
_cell_length_b 6.00266500
_cell_length_c 5.14759700
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.99584861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2566557495995208,
3.6504524985066613,
5.22297884315
],
[
-1.2566557495995208,
3.6504524985066613,
2.2684551248200004
],
[
-0.41888524986650694,
1.2168174995022205,
3.7342098751799995
],
[
-0.4188852498665069,
1.2168174995022203,
0.7796861568499992
]... | [
[
5.144863,
0,
3.1503200025008246e-16
],
[
-1.6755409994660277,
4.867269998008882,
3.151994094675259e-16
],
[
0,
0,
6.002665
]
] | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.444819 | 1.725 | 0.006383 | 13 | 13 | [
"Cr",
"Li",
"O",
"V"
] |
mvc-5120 | mvc-5120 | ReWO6 | # generated using pymatgen
data_ReWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38250500
_cell_length_b 5.32979500
_cell_length_c 9.26542402
_cell_angle_alpha 54.89428932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32979500
_cell_length_b 5.38250500
_cell_length_c 9.26542402
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10571068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6648974563459085,
1.1285038667914617e-33,
0.0004823560474142913
],
[
-1.647916879911156e-16,
2.6912524999999996,
3.789986560393854
],
[
2.6648974563459085,
0,
3.790468916441268
],
[
-1.647916879911156e-16,
2.6912524999999996,
7.579973120787708
],
[... | [
[
5.329794912691817,
0,
0.0009647120948284027
],
[
-3.2958337598223123e-16,
5.382505,
3.2958337598223123e-16
],
[
0,
0,
7.579973120787708
]
] | [
75,
75,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12709 | 0 | 0.033077 | 14 | 14 | [
"O",
"Re",
"W"
] |
mp-1223976 | mp-1223976 | In3SbTe2 | # generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56254433
_cell_length_b 7.56254433
_cell_length_c 7.56254433
_cell_angle_alpha 145.59096236
_cell_angle_beta 131.16837737
_cell_angle_gamma 61.09894785
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47375000
_cell_length_b 6.25204200
_cell_length_c 13.02558401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.1776040829451688,
1.9109538685527916,
3.8031622762412156
],
[
2.295764928626304,
3.725446383197135,
-0.14819624975841322
],
[
3.873470618155118,
2.818200125874964,
4.947124706735885
],
[
0.7416989885902445,
4.671053980632717,
... | [
[
4.273572224738763,
0,
-1.323260943011033
],
[
-0.800203213167291,
5.636400251749928,
-2.584317360506163
],
[
0,
0,
7.562544329999999
]
] | [
49,
49,
49,
51,
52,
52
] | [
1,
1,
1
] | -0.368402 | 0 | 0.034516 | 71 | 71 | [
"In",
"Sb",
"Te"
] |
mp-754250 | mp-754250 | NaLuO2 | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28611670
_cell_length_b 7.28611670
_cell_length_c 5.82255092
_cell_angle_alpha 75.89432882
_cell_angle_beta 75.89432882
_cell_angle_gamma 126.36326594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57446200
_cell_length_b 13.00486200
_cell_length_c 5.82255092
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.69610873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7071625829462205,
2.2613458846908085,
4.8003502687035535
],
[
-0.48010842036654144,
1.6263181029723022,
4.06221118611248
],
[
3.3965742821496927,
3.4648195499035106,
0.2577472445373437
],
[
0.20930327883692965,
2.8297917681850047,
-0.48039183805373076
... | [
[
5.646988766881653,
0,
-1.4190197612102784
],
[
-2.730522905098504,
5.091137652875814,
-1.5471385081398972
],
[
0,
0,
7.286116699999999
]
] | [
11,
11,
11,
11,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.238744 | 4.0952 | 0.006898 | 15 | 15 | [
"Lu",
"Na",
"O"
] |
mp-1205866 | mp-1205866 | Ce(PPt)2 | # generated using pymatgen
data_Ce(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10030178
_cell_length_b 10.10030178
_cell_length_c 10.10030178
_cell_angle_alpha 155.41687402
_cell_angle_beta 155.41687402
_cell_angle_gamma 35.04340061
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30043600
_cell_length_b 4.30043600
_cell_length_c 19.26335601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.49212141014214,
1.56471972283853,
6.848331574641296
],
[
2.5102642954815058,
2.6323997671899297,
1.4209605774666416
],
[
0.2817159226617316,
0.29542264954463326,
1.2929806080992816
],
[
3.7206697829619144,
3.9016968404838277,
6.97631154400866
],
[
... | [
[
4.201856820402399,
0,
-0.9155048139585051
],
[
-0.1994711147787525,
4.19711949002846,
-0.9155048139335566
],
[
0,
0,
10.10030178
]
] | [
58,
58,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.957625 | 0 | 0.019594 | 139 | 139 | [
"Ce",
"P",
"Pt"
] |
mp-1114633 | mp-1114633 | Rb3ScI6 | # generated using pymatgen
data_Rb3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00027856
_cell_length_b 9.00027856
_cell_length_c 9.00027856
_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_Rb3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72831600
_cell_length_b 12.72831600
_cell_length_c 12.72831600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5981566246988095,
1.8371741679092803,
4.500139279999999
],
[
7.794469874096426,
5.511522503727837,
13.500417839999999
],
[
5.196313249397617,
3.6743483358185576,
9.000278559999998
],
[
0,
0,
0
],
[
3.778743406022198,
5.6790948339311775,
... | [
[
7.794469874096427,
0,
4.500139279999999
],
[
2.598156624698808,
7.348696671637115,
4.50013928
],
[
0,
0,
9.00027856
]
] | [
37,
37,
37,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.578094 | 2.3999 | 0.028781 | 225 | 225 | [
"I",
"Rb",
"Sc"
] |
mp-14090 | mp-14090 | TlCuSe2 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33261256
_cell_length_b 7.33261256
_cell_length_c 7.33261256
_cell_angle_alpha 132.08760884
_cell_angle_beta 132.08760884
_cell_angle_gamma 70.09069341
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95464000
_cell_length_b 5.95464000
_cell_length_c 12.00638800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1837099550979775,
2.6672966165037857,
-2.4178106531110286
],
[
0.5547227302800182,
4.000944924755678,
1.248495627155274
],
[
0,
0,
0
],
[
3.8126971799159364,
1.3336483082518928,
1.248495626622672
],
[
1.0492520343133445,
4.9230026921148715,... | [
[
5.441684404733897,
0,
-2.4178106536436306
],
[
-1.0742644945379414,
5.3345932330075705,
-2.417810652578426
],
[
0,
0,
7.332612560000001
]
] | [
81,
81,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.470792 | 0.0098 | 0 | 122 | 122 | [
"Tl",
"Cu",
"Se"
] |
mp-1206123 | mp-1206123 | AlFe3H | # generated using pymatgen
data_AlFe3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68260200
_cell_length_b 3.68260200
_cell_length_c 3.68260200
_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_AlFe3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68260200
_cell_length_b 3.68260200
_cell_length_c 3.68260200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8413009999999999,
1.841301,
1.8413010000000003
],
[
1.841301,
0,
1.1274716879584103e-16
],
[
-1.1274716879584103e-16,
1.841301,
1.1274716879584103e-16
],
[
0,
0,
1.841301
],
[
0,
0,
0
]
] | [
[
3.682602,
0,
2.2549433759168206e-16
],
[
-2.2549433759168206e-16,
3.682602,
2.2549433759168206e-16
],
[
0,
0,
3.682602
]
] | [
13,
26,
26,
26,
1
] | [
1,
1,
1
] | -0.2055 | 0 | 0 | 221 | 221 | [
"Al",
"Fe",
"H"
] |
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