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-567359 | mp-567359 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33034631
_cell_length_b 4.33034631
_cell_length_c 37.05303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33034631
_cell_length_b 4.33034631
_cell_length_c 37.05303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.8229959942408055e-16,
2.500126667218124,
7.409717127232002
],
[
0,
0,
22.231300457552003
],
[
2.1651730005305367,
1.2500633336090619,
29.643314872768006
],
[
0,
0,
14.821731542448
],
[
0,
0,
0
],
[
-3.8229959942408055e-16,
... | [
[
4.3303460010610735,
0,
1.2266871854642945e-15
],
[
-2.165173000530537,
3.750190000827186,
2.6515723738705263e-16
],
[
0,
0,
37.053032
]
] | [
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837933 | 2.3394 | 0.001175 | 164 | 164 | [
"Cd",
"I"
] |
mp-1209402 | mp-1209402 | Rb3Ho(PO4)2 | # generated using pymatgen
data_Rb3Ho(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76178013
_cell_length_b 5.76178013
_cell_length_c 8.07339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000148
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb3Ho(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76178013
_cell_length_b 5.76178013
_cell_length_c 8.07339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.880890000553936,
1.6632826669361191,
2.084832899590001
],
[
-3.612584306185115e-16,
3.3265653338722383,
5.988561100410001
],
[
0,
0,
0
],
[
0,
0,
4.036697
],
[
2.880890000553936,
1.6632826669361191,
5.866055419854002
],
[
-3.612... | [
[
5.761780001107872,
0,
1.6321794357983433e-15
],
[
-2.8808900005539355,
4.989848000808357,
3.52807279679766e-16
],
[
0,
0,
8.073394
]
] | [
37,
37,
37,
67,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.966643 | 4.7183 | 0 | 164 | 164 | [
"Ho",
"O",
"P",
"Rb"
] |
mp-861932 | mp-861932 | LiZnAu2 | # generated using pymatgen
data_LiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46341639
_cell_length_b 4.46341639
_cell_length_c 4.46341639
_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_LiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31222399
_cell_length_b 6.31222399
_cell_length_c 6.31222399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.576954654271887,
1.8221821108458858,
4.46341639
],
[
0,
0,
0
],
[
1.288477327135943,
0.9110910554229431,
2.231708195
],
[
3.86543198140783,
2.7332731662688294,
6.695124585
]
] | [
[
3.865431981407831,
0,
2.2317081950000004
],
[
1.2884773271359418,
3.6443642216917724,
2.231708195000001
],
[
0,
0,
4.463416389999999
]
] | [
3,
30,
79,
79
] | [
1,
1,
1
] | -0.429792 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Au"
] |
mp-12262 | mp-12262 | CsBeF3 | # generated using pymatgen
data_CsBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88914300
_cell_length_b 6.13017700
_cell_length_c 12.97686200
_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_CsBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88914300
_cell_length_b 6.13017700
_cell_length_c 12.97686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1650925551859999,
4.59763275,
7.795642216708001
],
[
3.6096640551859993,
4.59763275,
11.669650783292001
],
[
3.724050444814,
1.53254425,
5.181219783292001
],
[
1.2794789448139998,
1.53254425,
1.3072112167080003
],
[
3.947753182778999,
4.597... | [
[
4.889143,
0,
2.9937366627618437e-16
],
[
-3.753650820628362e-16,
6.130177,
3.753650820628362e-16
],
[
0,
0,
12.976862
]
] | [
55,
55,
55,
55,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.408024 | 6.6615 | 0 | 62 | 62 | [
"Be",
"Cs",
"F"
] |
mp-760335 | mp-760335 | Li3FeO4 | # generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02390408
_cell_length_b 10.20119917
_cell_length_c 9.77647627
_cell_angle_alpha 16.45387831
_cell_angle_beta 29.31319795
_cell_angle_gamma 33.23079839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93000250
_cell_length_b 8.11008543
_cell_length_c 2.88943100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.018605908727358633,
4.774778202042135,
1.5214426917956367
],
[
1.4648144533606808,
2.4072622320781534,
0.7983246419508948
],
[
0.013409568248865434,
2.377380739498822,
3.2859963269084784
],
[
1.4667770036391239,
4.775151541209394,
4.03483664041197
],... | [
[
2.8894189822931797,
0,
0.00833339469001248
],
[
0.0010233895910493067,
4.786399580222918,
1.5231459221756343
],
[
0,
0,
5.02390408
]
] | [
3,
3,
3,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.763695 | 0 | 0.057319 | 65 | 65 | [
"Fe",
"Li",
"O"
] |
mp-7101 | mp-7101 | Ce(AlGe)2 | # generated using pymatgen
data_Ce(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29119845
_cell_length_b 4.29119845
_cell_length_c 6.87576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000693
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29119845
_cell_length_b 4.29119845
_cell_length_c 6.87576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.112681140953235e-16,
2.4775246667579514,
4.4149712453020005
],
[
2.145599000255101,
1.2387623333789755,
2.460795754698001
],
[
2.112681140953235e-16,
2.4775246667579514,
1.8176502610520007
],
[
2.145599000255101,
1.238762333378... | [
[
4.291198000510201,
0,
1.215597459469989e-15
],
[
-2.145599000255101,
3.716287000136927,
2.627601223149292e-16
],
[
0,
0,
6.875767
]
] | [
58,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.408749 | 0 | 0.012401 | 164 | 164 | [
"Al",
"Ce",
"Ge"
] |
mp-1227939 | mp-1227939 | BaLa3(NiO4)2 | # generated using pymatgen
data_BaLa3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49248021
_cell_length_b 5.52894358
_cell_length_c 6.99992424
_cell_angle_alpha 90.00023173
_cell_angle_beta 66.89648880
_cell_angle_gamma 89.99991901
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaLa3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49248021
_cell_length_b 12.87702500
_cell_length_c 5.52894358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.322662541293039,
2.7644883767934196,
3.8652396042656005
],
[
1.8298165816098417,
0.00008293415369880988,
2.709736342763327
],
[
3.2314872172716,
5.52893805098178,
6.423759133611826
],
[
0.6897658517832413,
2.7644828478498398,
5.3831477187402195
],
... | [
[
5.052243729384302,
0,
2.1545700629449582
],
[
-0.0000036557021953721147,
5.52894357992536,
0.00002849542984212395
],
[
0,
0,
6.999544022073796
]
] | [
56,
57,
57,
57,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.832685 | 0.5014 | 0.032535 | 38 | 38 | [
"Ba",
"La",
"Ni",
"O"
] |
mp-1113713 | mp-1113713 | Rb2PrAgBr6 | # generated using pymatgen
data_Rb2PrAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15695614
_cell_length_b 8.15695614
_cell_length_c 8.15695614
_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_Rb2PrAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53567800
_cell_length_b 11.53567800
_cell_length_c 11.53567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3547104115984876,
1.6650316997718542,
4.078478069999999
],
[
7.064131234795457,
4.995095099315566,
12.23543421
],
[
4.7094208231969725,
3.3300633995437092,
8.156956139999998
],
[
0,
0,
0
],
[
3.5256231297115943,
5.004206152776717,
6.106... | [
[
7.064131234795457,
0,
4.078478069999999
],
[
2.354710411598484,
6.660126799087423,
4.078478069999999
],
[
0,
0,
8.15695614
]
] | [
37,
37,
59,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.850604 | 3.3066 | 0.05022 | 225 | 225 | [
"Ag",
"Br",
"Pr",
"Rb"
] |
mp-31414 | mp-31414 | DySnAu | # generated using pymatgen
data_DySnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71144743
_cell_length_b 4.71144743
_cell_length_c 7.45786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999201
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DySnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71144743
_cell_length_b 4.71144743
_cell_length_c 7.45786200
_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,
5.609580060540001
],
[
0,
0,
1.8806490605400001
],
[
6.398049497981368e-16,
2.7201553324799543,
0.18981750362400004
],
[
2.355723999497939,
1.3600776662399767,
3.9187485036240006
],
[
2.355723999497939,
1.3600776662399767,
6.8901546... | [
[
4.711447998995876,
0,
1.3346445951278437e-15
],
[
-2.355723999497937,
4.080232998719931,
2.8849295072502617e-16
],
[
0,
0,
7.457862
]
] | [
66,
66,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.817831 | 0 | 0 | 186 | 186 | [
"Au",
"Dy",
"Sn"
] |
mp-2741 | mp-2741 | CaF2 | # generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90043777
_cell_length_b 3.90043777
_cell_length_c 3.90043777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51605199
_cell_length_b 5.51605199
_cell_length_c 5.51605199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
3.3778781947003247,
2.388520577494773,
5.850656654999999
],
[
1.1259593982334415,
0.7961735258315907,
1.9502188849999995
]
] | [
[
3.3778781947003256,
0,
1.9502188849999995
],
[
1.125959398233441,
3.1846941033263643,
1.9502188849999993
],
[
0,
0,
3.9004377699999995
]
] | [
20,
9,
9
] | [
1,
1,
1
] | -4.224281 | 7.2479 | 0 | 225 | 225 | [
"Ca",
"F"
] |
mp-755905 | mp-755905 | Na3VO3 | # generated using pymatgen
data_Na3VO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90028845
_cell_length_b 6.02118764
_cell_length_c 6.48055583
_cell_angle_alpha 63.83738264
_cell_angle_beta 89.25415152
_cell_angle_gamma 87.44270701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3VO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90028845
_cell_length_b 6.02118764
_cell_length_c 6.48055583
_cell_angle_alpha 116.16261736
_cell_angle_beta 89.25415152
_cell_angle_gamma 92.55729299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5638339492743347,
4.109125672554198,
4.936374152585079
],
[
5.569626211455137,
1.2905811752259713,
4.275020757638794
],
[
0.99323789953227,
4.195108265671717,
8.45059188333968
],
[
5.140849043728788,
1.203950675598305,
0.7612058296759356
],
[
2... | [
[
5.899788538567917,
0,
0.07680490470029579
],
[
0.23411663495895477,
5.3992209178975585,
2.6548641164966837
],
[
0,
0,
6.48055583
]
] | [
11,
11,
11,
11,
11,
11,
23,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.929929 | 0.3653 | 0.064408 | 2 | 2 | [
"Na",
"O",
"V"
] |
mp-997085 | mp-997085 | SrAgO2 | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65413700
_cell_length_b 4.57268400
_cell_length_c 7.60847400
_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_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65413700
_cell_length_b 4.57268400
_cell_length_c 7.60847400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7940131766979999,
2.286342,
5.706355500000001
],
[
1.8601238233019997,
2.286342,
1.9021185000000003
],
[
0,
0,
3.804237
],
[
0,
0,
0
],
[
0.92654297772,
0,
1.9021185
],
[
2.72759402228,
0,
5.7063555
],
[
-1.39998... | [
[
3.654137,
0,
2.237513590347956e-16
],
[
-2.7999614120561575e-16,
4.572684,
2.7999614120561575e-16
],
[
0,
0,
7.608474
]
] | [
38,
38,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.825984 | 0 | 0.003463 | 51 | 51 | [
"Sr",
"Ag",
"O"
] |
mp-1173526 | mp-1173526 | Nb3NiS6 | # generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79109938
_cell_length_b 5.79109938
_cell_length_c 11.85469900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999292
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79109938
_cell_length_b 5.79109938
_cell_length_c 11.85469900
_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,
5.9273495
],
[
2.8955499998648193,
1.6717463333399207,
5.8904458220130005
],
[
6.506721087654701e-16,
3.3434926666798406,
11.817795322013
],
[
6.506721087654701e-16,
3.3434926666798406,
5.964253177987001
],
[
2.... | [
[
5.791099999729639,
0,
1.6404851154318736e-15
],
[
-2.8955499998648193,
5.015239000019762,
3.5460256596306103e-16
],
[
0,
0,
11.854699
]
] | [
41,
41,
41,
41,
41,
41,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.281838 | 0 | 0 | 182 | 182 | [
"Nb",
"Ni",
"S"
] |
mp-865730 | mp-865730 | TiZnAu2 | # generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_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_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44697001
_cell_length_b 6.44697001
_cell_length_c 6.44697001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6319644839972267,
1.8610799344765907,
4.55869621
],
[
0,
0,
0
],
[
3.94794672599584,
2.791619901714887,
6.838044315
],
[
1.315982241998613,
0.9305399672382954,
2.279348105
]
] | [
[
3.94794672599584,
0,
2.2793481050000004
],
[
1.3159822419986125,
3.722159868953183,
2.2793481050000004
],
[
0,
0,
4.55869621
]
] | [
22,
30,
79,
79
] | [
1,
1,
1
] | -0.350654 | 0 | 0 | 225 | 225 | [
"Ti",
"Zn",
"Au"
] |
mp-1222544 | mp-1222544 | Li4CoRuO6 | # generated using pymatgen
data_Li4CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04587919
_cell_length_b 5.04587919
_cell_length_c 5.09269868
_cell_angle_alpha 80.46133205
_cell_angle_beta 80.46133205
_cell_angle_gamma 119.97754102
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04759200
_cell_length_b 8.73873001
_cell_length_c 5.09269868
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.34854495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.16244764149236254,
2.8004571878825777,
-0.8361687654428085
],
[
2.3782547677978467,
1.4158037186600239,
4.256529914557191
],
[
-2.6400073261437798,
4.15069860144384,
-0.8361687654428084
],
[
-1.416792560611095,
3.4840606817465636,
1.7101805745571914
... | [
[
4.976114809344024,
0,
-0.8361687654428085
],
[
-2.6970805532507596,
4.18180285104995,
-0.8361687654428085
],
[
0,
0,
5.09269868
]
] | [
3,
3,
3,
3,
27,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.872461 | 0.6255 | 0.004941 | 5 | 5 | [
"Co",
"Li",
"O",
"Ru"
] |
mp-683 | mp-683 | Pr2C3 | # generated using pymatgen
data_Pr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53443487
_cell_length_b 7.53443487
_cell_length_c 7.53443487
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70001600
_cell_length_b 8.70001600
_cell_length_c 8.70001600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.184201431901161,
5.515198660363748,
-1.5156470107746594
],
[
-1.7758833300062697,
3.0759201552035824,
3.291201886104937
],
[
3.1842014319011605,
0.6366416500434166,
2.251570424225342
],
[
0.735130456222756,
3.536692702635782e-16,
7.274527004609244
],... | [
[
7.103533320025078,
0,
-2.511478291113512
],
[
-3.5517666600125395,
6.151840310407165,
-2.5114782894432444
],
[
0,
0,
7.53443487
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.141654 | 0 | 0 | 220 | 220 | [
"C",
"Pr"
] |
mp-756355 | mp-756355 | Li3V4CuO12 | # generated using pymatgen
data_Li3V4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86515835
_cell_length_b 6.86515835
_cell_length_c 5.86640319
_cell_angle_alpha 74.08733757
_cell_angle_beta 74.08733757
_cell_angle_gamma 83.28070339
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3V4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26108200
_cell_length_b 9.12314600
_cell_length_c 5.86640319
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.52260253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
7.2055338272322125,
5.968327309441514,
2.987954049789507
],
[
4.1285243208441464,
4.990582476713656,
3.0824174134783475
],
[
0.4205378336845133,
1.6048752014990642,
5.390086159687014
],
[
6.203270110560497,
2.5700559260679805,
3.2661319115159206
],
[... | [
[
5.641606965449921,
0,
1.6084020750512302
],
[
1.7282258355128246,
6.595332366897749,
0.8032593617205233
],
[
0,
0,
6.865158350000001
]
] | [
3,
3,
3,
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.249886 | 1.0885 | 0.039687 | 5 | 5 | [
"Cu",
"Li",
"O",
"V"
] |
mp-3213 | mp-3213 | LaMnSi2 | # generated using pymatgen
data_LaMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10917924
_cell_length_b 9.10917924
_cell_length_c 4.02692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.57958418
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16333800
_cell_length_b 17.73626800
_cell_length_c 4.02692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0201937500000007,
3.637605328834666,
6.38741099149214
],
[
1.00673125,
0.4155632701128958,
1.7703442594915788
],
[
1.0067312500000005,
3.0432000474618075,
3.8551805145203955
],
[
3.0201937500000002,
1.0099685514857535,
4.302574736463324
],
[
3.... | [
[
4.026925,
0,
2.465780405828228e-16
],
[
6.517992226925692e-16,
4.053168598947561,
-0.9514239890162814
],
[
0,
0,
9.10917924
]
] | [
57,
57,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.575251 | 0 | 0 | 63 | 63 | [
"La",
"Mn",
"Si"
] |
mp-1206555 | mp-1206555 | Dy2CdCu2 | # generated using pymatgen
data_Dy2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63002800
_cell_length_b 7.63002800
_cell_length_c 3.65158000
_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_Dy2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63002800
_cell_length_b 7.63002800
_cell_length_c 3.65158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8257899999999998,
5.163506998580001,
1.3484929985800007
],
[
1.8257899999999996,
2.4665210014200007,
6.281535001420001
],
[
1.82579,
1.34849299858,
2.4665210014200007
],
[
1.8257899999999994,
6.28153500142,
5.163506998580002
],
[
0,
0,
... | [
[
3.65158,
0,
2.235947879415246e-16
],
[
-4.67204468380234e-16,
7.630028,
4.67204468380234e-16
],
[
0,
0,
7.630028
]
] | [
66,
66,
66,
66,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.297991 | 0 | 0 | 127 | 127 | [
"Cd",
"Cu",
"Dy"
] |
mp-5493 | mp-5493 | PrSi2Ni | # generated using pymatgen
data_PrSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49376912
_cell_length_b 8.49376912
_cell_length_c 4.06612100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.58631016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16913600
_cell_length_b 16.46799200
_cell_length_c 4.06612100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0495907500000006,
3.6107049541217524,
5.768433000983189
],
[
1.01653025,
0.4309223441713034,
1.7021334196811746
],
[
3.04959075,
1.0106089059381782,
3.991882101943124
],
[
1.0165302500000004,
3.031018392354877,
3.4786843187212386
],
[
1.0165302... | [
[
4.066121,
0,
2.489781033797917e-16
],
[
6.499432399936454e-16,
4.041627298293056,
-1.023202699335637
],
[
0,
0,
8.49376912
]
] | [
59,
59,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.774192 | 0 | 0 | 63 | 63 | [
"Ni",
"Pr",
"Si"
] |
mp-9244 | mp-9244 | LiBC | # generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74906241
_cell_length_b 2.74906241
_cell_length_c 7.01974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000983
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74906241
_cell_length_b 2.74906241
_cell_length_c 7.01974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
3.509871
],
[
0,
0,
0
],
[
1.374531000771602,
0.7935860005200603,
1.7549355000000006
],
[
2.7748633032403583e-16,
1.5871720010401207,
5.264806500000001
],
[
1.374531000771602,
0.7935860005200603,
5.264806500000001
],
[
2.774... | [
[
2.7490620015432032,
0,
7.787458850894514e-16
],
[
-1.3745310007716012,
2.3807580015601815,
1.6833152405314045e-16
],
[
0,
0,
7.019742
]
] | [
3,
3,
5,
5,
6,
6
] | [
1,
1,
1
] | -0.375709 | 1.1272 | 0 | 194 | 194 | [
"Li",
"B",
"C"
] |
mp-632172 | mp-632172 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52260974
_cell_length_b 3.52260974
_cell_length_c 3.52260974
_cell_angle_alpha 101.51595987
_cell_angle_beta 101.51595987
_cell_angle_gamma 126.92135415
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45678800
_cell_length_b 4.45678800
_cell_length_c 3.14788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | [
[
3.888711350677727,
3.1514250202221668,
5.464783158303564
],
[
0.3355713884624364,
5.590159654887965e-18,
3.690207119142419
]
] | [
[
2.816188493113651,
0,
1.406513865140562
],
[
1.4080942460265122,
3.1514250202221668,
0.7032569323054214
],
[
0,
0,
3.52260974
]
] | [
1,
1
] | [
1,
1,
1
] | 0.000643 | 9.4428 | 0.000643 | 139 | 139 | [
"H"
] |
mp-7550 | mp-7550 | CeNbO4 | # generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74155455
_cell_length_b 6.74155455
_cell_length_c 5.20329046
_cell_angle_alpha 69.86798017
_cell_angle_beta 69.86798017
_cell_angle_gamma 115.55416452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18939200
_cell_length_b 11.40644001
_cell_length_c 5.20329046
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.20238129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08498296873560963,
1.8271119839807035,
4.011259887597687
],
[
3.4523924746202286,
3.120482430158486,
-1.1031948545305983
],
[
1.9642313598956147,
4.45554625446422,
2.396113989199992
],
[
1.5731440834602233,
0.4920481596749697,
0.511951043867096
],
... | [
[
4.885380083470391,
0,
-1.7908916916323687
],
[
-1.3480046401145536,
4.947594414139191,
-2.0425978253005446
],
[
0,
0,
6.741554550000001
]
] | [
58,
58,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.473766 | 0 | 0 | 15 | 15 | [
"Ce",
"Nb",
"O"
] |
mp-24411 | mp-24411 | K2LiAlH6 | # generated using pymatgen
data_K2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52827395
_cell_length_b 5.52827395
_cell_length_c 5.52827395
_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_K2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81816000
_cell_length_b 7.81816000
_cell_length_c 7.81816000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5958752265932472,
1.1284541946517026,
2.7641369749999996
],
[
4.787625679779743,
3.3853625839551107,
8.292410924999999
],
[
3.1917504531864958,
2.2569083893034065,
5.528273949999999
],
[
0,
0,
0
],
[
2.3263934950672125,
3.4807079357696225,
... | [
[
4.787625679779744,
0,
2.7641369749999996
],
[
1.5958752265932468,
4.513816778606815,
2.764136975
],
[
0,
0,
5.528273949999999
]
] | [
19,
19,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.367347 | 2.4456 | 0.009219 | 225 | 225 | [
"Al",
"H",
"K",
"Li"
] |
mp-10264 | mp-10264 | NiTe | # generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05811794
_cell_length_b 7.05811794
_cell_length_c 7.05811789
_cell_angle_alpha 31.71102413
_cell_angle_beta 31.71102413
_cell_angle_gamma 31.71102054
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85673020
_cell_length_b 3.85673020
_cell_length_c 20.09303741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7129536601805657,
0.43377566439194776,
4.547878871046006
],
[
4.702405236477081,
2.861040022119269,
4.617651927913744
],
[
1.3983106514237642,
0.8507609480454343,
2.134804982210275
],
[
4.017048245233883,
2.4440547384657827,
7.030725816749474
]
] | [
[
3.7099962490472924,
0,
1.0537064544798733
],
[
1.7053626476103543,
3.294815686511217,
1.0537064544798733
],
[
0,
0,
7.05811789
]
] | [
28,
28,
52,
52
] | [
1,
1,
1
] | -0.401724 | 0 | 0.002534 | 166 | 166 | [
"Ni",
"Te"
] |
mp-558227 | mp-558227 | K2RbMn2F7 | # generated using pymatgen
data_K2RbMn2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40713072
_cell_length_b 11.40713072
_cell_length_c 11.40713072
_cell_angle_alpha 158.35611694
_cell_angle_beta 158.35611694
_cell_angle_gamma 30.79679587
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_K2RbMn2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28354800
_cell_length_b 4.28354800
_cell_length_c 21.99529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2720073578169442,
1.319368971159093,
6.654250530616279
],
[
2.7816179638642295,
2.8851880522450184,
3.1443439222395
],
[
2.026812660840587,
2.1022785117020555,
-0.8042681335721096
],
[
3.651627298530052,
3.787591103393124,
7.695622687463671
],
[
... | [
[
4.207366900578628,
0,
-0.8042681335889283
],
[
-0.15374157889745355,
4.204557023404111,
-0.8042681335552908
],
[
0,
0,
11.40713072
]
] | [
19,
19,
37,
25,
25,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.005613 | 2.9581 | 0 | 139 | 139 | [
"F",
"K",
"Mn",
"Rb"
] |
mp-1206386 | mp-1206386 | Mg(Co2Ge3)2 | # generated using pymatgen
data_Mg(Co2Ge3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15836278
_cell_length_b 6.15836278
_cell_length_c 6.15836278
_cell_angle_alpha 119.87433961
_cell_angle_beta 119.87433961
_cell_angle_gamma 90.21778832
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mg(Co2Ge3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17005600
_cell_length_b 6.17005600
_cell_length_c 8.69267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
-0.7824345395293043,
3.81155805890718,
3.55173660762802
],
[
2.0108850695441087,
2.0141888296331736,
0.48426567226196626
],
[
4.479100707218065,
1.2198712576771213,
0.61989449659735
],
[
-2.1294595904232505,
3.017250549819824,
... | [
[
5.340039003806441,
0,
-3.0674770706386054
],
[
-3.5509931804016315,
5.031434348018649,
-0.023408639614126373
],
[
0,
0,
6.15836278
]
] | [
12,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.256392 | 0 | 0 | 121 | 121 | [
"Co",
"Ge",
"Mg"
] |
mp-1207274 | mp-1207274 | LiGaIr | # generated using pymatgen
data_LiGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07635167
_cell_length_b 4.07635167
_cell_length_c 5.51514100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07635167
_cell_length_b 4.07635167
_cell_length_c 5.51514100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1870634847377509e-15,
2.35348266948059,
4.136355750000001
],
[
2.0381760025901694,
1.1767413347402949,
1.3787852500000015
],
[
-1.1870634847377509e-15,
2.35348266948059,
1.378785250000001
],
[
2.0381760025901694,
1.1767413347402949,
4.136355750000001
... | [
[
4.07635200518034,
0,
1.1547365422927277e-15
],
[
-2.0381760025901716,
3.530224004220885,
2.496045512432234e-16
],
[
0,
0,
5.515141
]
] | [
3,
3,
31,
31,
77,
77
] | [
1,
1,
1
] | -0.435785 | 0 | 0 | 194 | 194 | [
"Ga",
"Ir",
"Li"
] |
mp-10470 | mp-10470 | NbSiRh | # generated using pymatgen
data_NbSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77747100
_cell_length_b 6.45342000
_cell_length_c 7.36793900
_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_NbSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77747100
_cell_length_b 6.45342000
_cell_length_c 7.36793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8331032499999997,
3.0621800571000004,
2.406177310986
],
[
0.94436775,
0.1645299429,
6.090146810986
],
[
2.8331032499999993,
6.2888900571,
1.2777921890140005
],
[
0.9443677499999997,
3.3912399429000004,
4.961761689014
],
[
0.9443677499999998,
... | [
[
3.777471,
0,
2.3130338845109756e-16
],
[
-3.951580073276756e-16,
6.45342,
3.951580073276756e-16
],
[
0,
0,
7.367939
]
] | [
41,
41,
41,
41,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.840849 | 0 | 0 | 62 | 62 | [
"Nb",
"Si",
"Rh"
] |
mp-1095694 | mp-1095694 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43162300
_cell_length_b 7.00321000
_cell_length_c 7.30391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43162300
_cell_length_b 7.00321000
_cell_length_c 7.30391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
0.018103179954999667,
5.433895687150001,
4.71219315624
],
[
2.197708320045,
1.56931431285,
1.0602361562400002
],
[
4.413519820045,
1.9322906871500003,
6.2436778437600005
],
[
2.233914679955,
5.07091931285,
2.59172084376
],
[
3.8193100817129997,
... | [
[
4.431623,
0,
2.7135864609888954e-16
],
[
-4.288229355128368e-16,
7.00321,
4.288229355128368e-16
],
[
0,
0,
7.303914
]
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.174034 | 0.0133 | 0.048647 | 19 | 19 | [
"Ag",
"S"
] |
mp-567909 | mp-567909 | Pr(NiSn)2 | # generated using pymatgen
data_Pr(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13468358
_cell_length_b 6.13468358
_cell_length_c 6.13468358
_cell_angle_alpha 137.60543577
_cell_angle_beta 137.60543577
_cell_angle_gamma 61.50783246
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43636200
_cell_length_b 4.43636200
_cell_length_c 10.54394399
_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
],
[
0.5674737319718559,
3.0668632103165803,
1.4632404931980427
],
[
2.9466258959298854,
1.0222877367721932,
1.463240493213012
],
[
1.2792271452461876,
1.4885613518158847,
3.298508553616917
],
[
2.2348724826555544,
2.600589595272888,
... | [
[
4.1362019779089,
0,
-1.6041012967795027
],
[
-0.6221023500071586,
4.089150947088774,
-1.6041012968094415
],
[
0,
0,
6.13468358
]
] | [
59,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.486692 | 0 | 0 | 139 | 139 | [
"Ni",
"Pr",
"Sn"
] |
mp-1174375 | mp-1174375 | Li5Mn2CoO8 | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98010600
_cell_length_b 5.12676801
_cell_length_c 5.85154230
_cell_angle_alpha 107.79764418
_cell_angle_beta 89.25598631
_cell_angle_gamma 99.96188447
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98010600
_cell_length_b 5.12676801
_cell_length_c 5.85154230
_cell_angle_alpha 107.79764418
_cell_angle_beta 89.25598631
_cell_angle_gamma 99.96188447
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.215125118915595,
2.4289987204211543,
4.42659566833765
],
[
1.6376847638016094,
2.3806670098831817,
3.0085386097891886
],
[
4.1878409952487585,
2.370670161694182,
1.6198402332493922
],
[
1.6355908358211297,
2.4048064438811254,
5.9063181512042116
],
... | [
[
4.97968612590867,
0,
0.06466729210882236
],
[
0.8666200104619115,
4.803867462277367,
1.5670282035429877
],
[
0,
0,
5.8515423
]
] | [
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.032496 | 1.5786 | 0.04057 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1018811 | mp-1018811 | NbGeSb | # generated using pymatgen
data_NbGeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74915600
_cell_length_b 3.74915600
_cell_length_c 8.29512600
_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_NbGeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74915600
_cell_length_b 3.74915600
_cell_length_c 8.29512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1478479737260235e-16,
1.874578,
6.261675402612
],
[
1.874578,
0,
2.033450597388
],
[
0,
0,
0
],
[
1.8745779999999999,
1.874578,
2.295695947452047e-16
],
[
-1.1478479737260235e-16,
1.874578,
3.201761028606
],
[
1.874578,
0,
... | [
[
3.749156,
0,
2.295695947452047e-16
],
[
-2.295695947452047e-16,
3.749156,
2.295695947452047e-16
],
[
0,
0,
8.295126
]
] | [
41,
41,
32,
32,
51,
51
] | [
1,
1,
1
] | -0.395427 | 0 | 0 | 129 | 129 | [
"Ge",
"Nb",
"Sb"
] |
mp-1220502 | mp-1220502 | Nb5Ir7 | # generated using pymatgen
data_Nb5Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85367300
_cell_length_b 4.86285500
_cell_length_c 13.77393500
_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_Nb5Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85367300
_cell_length_b 4.86285500
_cell_length_c 13.77393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.059800270284948e-16,
3.36390912338,
4.68950145797
],
[
-9.826062805276447e-17,
1.6047178357249998,
2.28818117794
],
[
-2.059800270284948e-16,
3.36390912338,
9.08443354203
],
[
-9.826062805276447e-17,
1.6047178357249998,
11.48575382206
],
[
-2.... | [
[
2.853673,
0,
1.7473707526316125e-16
],
[
-2.977639905233851e-16,
4.862855,
2.977639905233851e-16
],
[
0,
0,
13.773935
]
] | [
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.470858 | 0 | 0.079589 | 25 | 25 | [
"Ir",
"Nb"
] |
mp-1188285 | mp-1188285 | HoGa3 | # generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15561305
_cell_length_b 6.15561305
_cell_length_c 9.52994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998976
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15561305
_cell_length_b 6.15561305
_cell_length_c 9.52994400
_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,
4.764972
],
[
0,
0,
0
],
[
3.077807001375329,
1.776972334043853,
7.147458000000001
],
[
1.2524938862815823e-15,
3.5539446680877065,
2.382486000000001
],
[
1.7763568394002505e-15,
5.330917002131559,
4.764972000000001
],
[
1.5... | [
[
6.155614002750656,
0,
1.7437435285745208e-15
],
[
-3.077807001375326,
5.330917002131559,
3.7692259092360885e-16
],
[
0,
0,
9.529944
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.524143 | 0 | 0.008384 | 194 | 194 | [
"Ga",
"Ho"
] |
mp-761891 | mp-761891 | Li3Ti4O8 | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85040026
_cell_length_b 5.85040026
_cell_length_c 5.82602306
_cell_angle_alpha 60.83786627
_cell_angle_beta 60.83786627
_cell_angle_gamma 91.42241128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17038000
_cell_length_b 8.37577600
_cell_length_c 5.82602306
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.25375779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5437707397808476,
0,
-1.4194599667999583
],
[
2.5437707397808476,
0,
1.5057401632000416
],
[
0.870948791957471,
2.398580810470086,
-1.492072824319033
],
[
0.870948791957471,
2.398580810470086,
1.4331273056809668
],
[
3.4147195317383185,
2.3... | [
[
5.087541479561695,
0,
-2.8389199335999167
],
[
-3.345643895646753,
4.797161620940172,
-0.14522571503814932
],
[
0,
0,
5.85040026
]
] | [
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.057205 | 0 | 0.046665 | 12 | 12 | [
"Li",
"O",
"Ti"
] |
mp-559051 | mp-559051 | BaBiO3 | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24404500
_cell_length_b 6.28001000
_cell_length_c 10.79454661
_cell_angle_alpha 54.68591886
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28001000
_cell_length_b 6.24404500
_cell_length_c 10.79454661
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.31408114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08336424479499982,
3.1001952358210847,
2.207468492967892
],
[
6.160680755205,
3.1797495767061807,
6.629538773601048
],
[
3.038658255205,
6.240167642084717,
6.625972126252362
],
[
3.2053867447949997,
0.03977717044254739,
2.211035140316578
],
[
3... | [
[
6.244045,
0,
3.8233748614910176e-16
],
[
-3.84535715674177e-16,
6.279944812527265,
0.028613837769256693
],
[
0,
0,
8.808393428799683
]
] | [
56,
56,
56,
56,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.233428 | 0.0769 | 0 | 14 | 14 | [
"Ba",
"Bi",
"O"
] |
mp-2960 | mp-2960 | HfSnRh | # generated using pymatgen
data_HfSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38848191
_cell_length_b 7.38848191
_cell_length_c 7.24159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999917
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38848191
_cell_length_b 7.38848191
_cell_length_c 7.24159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8103990000000025,
6.283809167042623,
-0.7617599644316333
],
[
1.810399,
2.5970050919880387,
-1.366817471597451
],
[
1.8103990000000016,
3.916411906924145,
2.128577250645485
],
[
5.431197,
0.11480391593478066,
2.9324810799340146
],
[
5.431197000... | [
[
7.241596,
0,
4.4341986810591384e-16
],
[
2.4497529766031755e-15,
6.398613082977404,
-3.6942410476917993
],
[
0,
0,
7.38848191
]
] | [
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.727332 | 0 | 0 | 190 | 190 | [
"Hf",
"Sn",
"Rh"
] |
mp-1219629 | mp-1219629 | RbCoCuF6 | # generated using pymatgen
data_RbCoCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30577303
_cell_length_b 7.30577303
_cell_length_c 7.30577303
_cell_angle_alpha 120.60457881
_cell_angle_beta 119.50977451
_cell_angle_gamma 89.90361505
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbCoCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23891000
_cell_length_b 7.35984000
_cell_length_c 10.34061001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.242252223036834,
3.7608966132442814,
5.420046176188828
],
[
3.1601631801569017,
2.2352588115749703,
9.070675787575219
],
[
7.345252034727428,
2.9980777124096254,
9.03852571049777
],
[
0,
0,
0
],
[
3.14404433313056,
1.2954284481750717e-16,
... | [
[
6.28808866626112,
0,
3.586329457231494
],
[
2.114326736932617,
5.996155424819251,
3.5986194765184507
],
[
0,
0,
7.305773030014103
]
] | [
37,
37,
27,
27,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.208099 | 0 | 0.050692 | 74 | 74 | [
"Co",
"Cu",
"F",
"Rb"
] |
mp-569151 | mp-569151 | MnGaPt | # generated using pymatgen
data_MnGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35127862
_cell_length_b 4.35127862
_cell_length_c 5.54868000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35127862
_cell_length_b 4.35127862
_cell_length_c 5.54868000
_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,
2.77434
],
[
2.1756390012119406,
1.2561060007143159,
1.387170000000001
],
[
-2.3504450246954213e-16,
2.512212001428632,
4.161510000000001
],
[
-2.3504450246954213e-16,
2.512212001428632,
1.3871700000000007
],
[
... | [
[
4.35127800242388,
0,
1.2326167388606246e-15
],
[
-2.1756390012119406,
3.768318002142948,
2.6643897170906566e-16
],
[
0,
0,
5.54868
]
] | [
25,
25,
31,
31,
78,
78
] | [
1,
1,
1
] | -0.454235 | 0 | 0 | 194 | 194 | [
"Mn",
"Ga",
"Pt"
] |
mp-1187679 | mp-1187679 | TmInPt2 | # generated using pymatgen
data_TmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76920896
_cell_length_b 4.76920896
_cell_length_c 4.76920896
_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_TmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74467999
_cell_length_b 6.74467999
_cell_length_c 6.74467999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.753504076877575,
1.94702140478494,
4.76920896
],
[
4.130256115316363,
2.920532107177408,
7.15381344
],
[
1.3767520384387881,
0.9735107023924704,
2.3846044800000015
]
] | [
[
4.130256115316363,
0,
2.3846044800000006
],
[
1.3767520384387877,
3.8940428095698763,
2.3846044800000006
],
[
0,
0,
4.769208959999999
]
] | [
69,
49,
78,
78
] | [
1,
1,
1
] | -0.933498 | 0 | 0.01355 | 225 | 225 | [
"In",
"Pt",
"Tm"
] |
mp-4539 | mp-4539 | Ho(CuGe)2 | # generated using pymatgen
data_Ho(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91274966
_cell_length_b 5.91274966
_cell_length_c 5.91274966
_cell_angle_alpha 140.09198059
_cell_angle_beta 140.09198059
_cell_angle_gamma 57.71366584
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03563800
_cell_length_b 4.03563800
_cell_length_c 10.35710800
_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
],
[
2.7200201140491997,
0.9400667464894297,
1.579149766226009
],
[
0.573328455407518,
2.820200239468289,
1.5791497661495972
],
[
2.03723907827737,
2.326071075377557,
-0.3014711979899886
],
[
1.2561094911793476,
1.4341959105801614,
... | [
[
3.79336594337004,
0,
-1.377225063735785
],
[
-0.5000173739133229,
3.7602669859577187,
-1.3772250638886088
],
[
0,
0,
5.91274966
]
] | [
67,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.487179 | 0 | 0 | 139 | 139 | [
"Cu",
"Ge",
"Ho"
] |
mp-1114486 | mp-1114486 | RbInCl3 | # generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84292436
_cell_length_b 7.84292436
_cell_length_c 7.84292436
_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_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09157000
_cell_length_b 11.09157000
_cell_length_c 11.09157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2640572452399335,
1.6009302311036946,
3.9214621799999985
],
[
6.792171735719808,
4.80279069331108,
11.764386539999999
],
[
4.528114490479871,
3.201860462207388,
7.842924359999998
],
[
0,
0,
0
],
[
3.3093588910237433,
4.925441160176397,
... | [
[
6.79217173571981,
0,
3.921462179999999
],
[
2.264057245239935,
6.403720924414773,
3.9214621800000002
],
[
0,
0,
7.842924359999999
]
] | [
37,
37,
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.77053 | 1.6885 | 0 | 225 | 225 | [
"Cl",
"In",
"Rb"
] |
mp-1215554 | mp-1215554 | Zr2FeCo3 | # generated using pymatgen
data_Zr2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88903869
_cell_length_b 4.88903869
_cell_length_c 4.88903873
_cell_angle_alpha 61.55155994
_cell_angle_beta 61.55155994
_cell_angle_gamma 61.55156130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00324396
_cell_length_b 5.00324396
_cell_length_c 11.83329815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.123046212491707,
1.5192797691835764,
3.5648686079002694
],
[
3.5626389538751226,
2.549471252995138,
5.982130625902092
],
[
0,
0,
0
],
[
2.1493342165989,
2.6905910156794785e-17,
1.1644901259505904
],
[
0.6935083665845151,
2.0343755110893573,... | [
[
4.2986684331978,
0,
2.3289802519011804
],
[
1.3870167331690302,
4.068751022178715,
2.3289802519011804
],
[
0,
0,
4.88903873
]
] | [
40,
40,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.304988 | 0 | 0 | 166 | 166 | [
"Co",
"Fe",
"Zr"
] |
mp-1215623 | mp-1215623 | ZnFe4CoO8 | # generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04126012
_cell_length_b 6.04126012
_cell_length_c 6.04126012
_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_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54363200
_cell_length_b 8.54363200
_cell_length_c 8.54363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.4879196686033938,
4.31613403009797,
6.04126012
],
[
2.6159162079712384,
1.8497357891734367,
4.5309058218092195
],
[
2.6159162079712384,
1.8497357891734367,
7.551614418190779
],
[
5.2319265898677045,
1.8497357891734367,
6.04... | [
[
5.231884734789826,
0,
3.020630059999999
],
[
1.7439615782632738,
4.932668232475023,
3.0206300600000002
],
[
0,
0,
6.041260119999999
]
] | [
30,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.658685 | 1.5943 | 0.00699 | 216 | 216 | [
"Co",
"Fe",
"O",
"Zn"
] |
mp-978101 | mp-978101 | PrFeGe2 | # generated using pymatgen
data_PrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51237466
_cell_length_b 8.51237466
_cell_length_c 4.34717400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.52071559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33155800
_cell_length_b 16.46449801
_cell_length_c 4.34717400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.44337371216662586,
1.0867934999999997,
1.6852886644611125
],
[
3.7456411606308064,
3.2603805,
5.725020151485229
],
[
1.3105333029546768,
1.0867934999999997,
4.981411525449812
],
[
2.878481569842756,
3.2603805,
2.428897290496528
],
[
2.287478595... | [
[
4.189014872797431,
0,
-1.1020658440536601
],
[
6.990788971485382e-16,
4.347174,
2.661876362218298e-16
],
[
0,
0,
8.51237466
]
] | [
59,
59,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.495755 | 0 | 0.030441 | 63 | 63 | [
"Fe",
"Ge",
"Pr"
] |
mp-755893 | mp-755893 | CaBiO3 | # generated using pymatgen
data_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06443200
_cell_length_b 5.80646800
_cell_length_c 10.22269878
_cell_angle_alpha 55.41793685
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80646800
_cell_length_b 6.06443200
_cell_length_c 10.22269878
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58206315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.726320606830338,
5.705423690032,
6.321376141241309
],
[
2.98338030510258,
2.673207690032,
6.307716997845994
],
[
2.823086969519366,
3.391224309968,
2.1116784282122065
],
[
0.08014666779160676,
0.35900830996800004,
2.0980192848168926
],
[
-1.856... | [
[
5.806467274621946,
0,
0.002902372887218326
],
[
-3.7133936187233908e-16,
6.064432,
3.7133936187233908e-16
],
[
0,
0,
8.416493053170985
]
] | [
20,
20,
20,
20,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.264223 | 0.6887 | 0 | 14 | 14 | [
"Bi",
"Ca",
"O"
] |
mp-779517 | mp-779517 | Sr3Hf2O7 | # generated using pymatgen
data_Sr3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91467097
_cell_length_b 10.91467097
_cell_length_c 10.91467097
_cell_angle_alpha 158.17883575
_cell_angle_beta 158.17883575
_cell_angle_gamma 31.05226026
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13178800
_cell_length_b 4.13178800
_cell_length_c 21.03275601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9531758269771329,
2.0271496022577398,
-0.7820516139587272
],
[
2.6817729120660676,
2.7833412726871485,
2.997739649664061
],
[
1.224578741888199,
1.2709579318283304,
6.352828092418484
],
[
3.5179548280565553,
3.6511923975081193,
7.335655852656315
],
... | [
[
4.057100856614411,
0,
-0.7820516143091293
],
[
-0.15074920266014477,
4.0542992045154795,
-0.7820516136083253
],
[
0,
0,
10.91467097
]
] | [
38,
38,
38,
72,
72,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.669111 | 3.7163 | 0.021197 | 139 | 139 | [
"Sr",
"Hf",
"O"
] |
mp-12107 | mp-12107 | TiPt3 | # generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95197100
_cell_length_b 3.95197100
_cell_length_c 3.95197100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95197100
_cell_length_b 3.95197100
_cell_length_c 3.95197100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.9759854999999997,
1.9759855,
2.4198843177365824e-16
],
[
1.9759855,
0,
1.9759855000000002
],
[
-1.2099421588682912e-16,
1.9759855,
1.9759855000000002
]
] | [
[
3.951971,
0,
2.4198843177365824e-16
],
[
-2.4198843177365824e-16,
3.951971,
2.4198843177365824e-16
],
[
0,
0,
3.951971
]
] | [
22,
78,
78,
78
] | [
1,
1,
1
] | -0.844241 | 0 | 0.004944 | 221 | 221 | [
"Ti",
"Pt"
] |
mp-1221520 | mp-1221520 | MnZnCdTe3 | # generated using pymatgen
data_MnZnCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09097548
_cell_length_b 10.09097548
_cell_length_c 10.09097548
_cell_angle_alpha 154.18513974
_cell_angle_beta 154.11720269
_cell_angle_gamma 36.87994761
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_MnZnCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50817400
_cell_length_b 4.51983600
_cell_length_c 19.14572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3720326779246401,
1.4500330645179227,
5.9870413868085866
],
[
2.7853053364728733,
2.9436506124424224,
2.0630632631485284
],
[
0.005535847217337546,
0.005850561458493101,
0.024156382668219116
],
[
3.2291005886883797,
1.0906370331492568,
3.99962103291244... | [
[
4.3942625185254895,
0,
-1.007020226023722
],
[
-0.23197137767035822,
4.39891838984426,
-1.0122369984739172
],
[
0,
0,
10.090975480000003
]
] | [
25,
30,
48,
52,
52,
52
] | [
1,
1,
1
] | -0.543646 | 0.4325 | 0.016191 | 44 | 44 | [
"Cd",
"Mn",
"Te",
"Zn"
] |
mp-1223046 | mp-1223046 | LaMnFeGe2 | # generated using pymatgen
data_LaMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08959160
_cell_length_b 6.08959160
_cell_length_c 6.08959160
_cell_angle_alpha 140.54961669
_cell_angle_beta 140.54961669
_cell_angle_gamma 57.01972730
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11058600
_cell_length_b 4.11058600
_cell_length_c 10.70227400
_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
],
[
0.5942700578895532,
2.8779588835197445,
1.6574353340783476
],
[
2.7776807031192434,
0.9593196278399146,
1.6574353340443444
],
[
2.1245414123334854,
2.4177272107028007,
-0.164187889959812
],
[
1.2474093486753113,
1.419551300656858... | [
[
3.869386025734088,
0,
-1.3873604659726577
],
[
-0.4974352647252917,
3.83727851135966,
-1.387360465904651
],
[
0,
0,
6.0895916
]
] | [
57,
25,
26,
32,
32
] | [
1,
1,
1
] | -0.466998 | 0 | 0 | 119 | 119 | [
"Fe",
"Ge",
"La",
"Mn"
] |
mp-1220879 | mp-1220879 | NaSbSe2 | # generated using pymatgen
data_NaSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48145099
_cell_length_b 7.48145099
_cell_length_c 7.48145134
_cell_angle_alpha 32.24030491
_cell_angle_beta 32.24030491
_cell_angle_gamma 32.24030366
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15448813
_cell_length_b 4.15448813
_cell_length_c 21.25957855
_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
],
[
2.910009822702446,
1.773724854604218,
4.8942303246730186
],
[
1.4233090843623477,
0.8675430161857601,
2.5567831416307314
],
[
4.396710561042544,
2.679906693022677,
7.2316775077153075
]
] | [
[
3.9911401458018565,
0,
1.1535046546730203
],
[
1.8288794996030349,
3.5474497092084363,
1.1535046546730203
],
[
0,
0,
7.48145134
]
] | [
11,
51,
34,
34
] | [
1,
1,
1
] | -0.865303 | 0.6857 | 0 | 166 | 166 | [
"Na",
"Sb",
"Se"
] |
mp-568823 | mp-568823 | YbAu3 | # generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07578000
_cell_length_b 5.33798600
_cell_length_c 5.83009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07578000
_cell_length_b 5.33798600
_cell_length_c 5.83009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.123490506855503e-16,
1.83479923785,
1.123490506855503e-16
],
[
2.53789,
3.5031867621500004,
2.9150450000000006
],
[
2.53789,
0.870684234446,
4.386169099970001
],
[
-2.7354334040055127e-16,
4.467301765554,
1.4711240999700002
],
[
-2.73543340400... | [
[
5.07578,
0,
3.108018865088076e-16
],
[
-3.2685737343966915e-16,
5.337986,
3.2685737343966915e-16
],
[
0,
0,
5.83009
]
] | [
70,
70,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.688342 | 0 | 0 | 59 | 59 | [
"Yb",
"Au"
] |
mp-10928 | mp-10928 | BaC2(SN)2 | # generated using pymatgen
data_BaC2(SN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37497357
_cell_length_b 6.37497357
_cell_length_c 8.74295010
_cell_angle_alpha 88.30418807
_cell_angle_beta 88.30418807
_cell_angle_gamma 64.65295746
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaC2(SN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77389399
_cell_length_b 6.81794400
_cell_length_c 8.74295010
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.00696028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.0027938212628245,
0.5833580339203224,
6.7458683189694915
],
[
3.094124388867779,
5.176894293159183,
2.3743932689694915
],
[
6.174874477181203,
2.767801243161703,
3.687913638625945
],
[
5.142374045087029,
4.398384670649734,
8.059388688625944
],
[
... | [
[
6.372181496823977,
0,
0.18865574396949158
],
[
2.7247367133066267,
5.760252327079505,
0.18865574396949158
],
[
0,
0,
8.7429501
]
] | [
56,
56,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.728551 | 3.909 | 0.022828 | 15 | 15 | [
"Ba",
"C",
"N",
"S"
] |
mp-1221957 | mp-1221957 | MgIn | # generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35406983
_cell_length_b 3.35406983
_cell_length_c 5.13634476
_cell_angle_alpha 71.76185772
_cell_angle_beta 71.76185772
_cell_angle_gamma 63.29315191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71064401
_cell_length_b 3.51961400
_cell_length_c 5.13634476
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.56978612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.2134042732500783,
1.4669034507886423,
3.6178864030889026
],
[
0,
0,
0
]
] | [
[
3.185574499873883,
0,
1.0497140230889026
],
[
1.241234046626274,
2.9338069015772845,
1.0497140230889026
],
[
0,
0,
5.13634476
]
] | [
12,
49
] | [
1,
1,
1
] | -0.059123 | 0 | 0.035687 | 12 | 12 | [
"In",
"Mg"
] |
mp-1185995 | mp-1185995 | MnPd2Au | # generated using pymatgen
data_MnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50042778
_cell_length_b 4.50042778
_cell_length_c 4.50042778
_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_MnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36456600
_cell_length_b 6.36456600
_cell_length_c 6.36456600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.8974847853772037,
2.755937921311616,
6.75064167
],
[
1.2991615951257345,
0.9186459737705384,
2.2502138899999995
],
[
2.59832319025147,
1.8372919475410767,
4.500427779999999
]
] | [
[
3.8974847853772046,
0,
2.2502138900000004
],
[
1.2991615951257336,
3.674583895082155,
2.250213890000001
],
[
0,
0,
4.500427779999999
]
] | [
25,
46,
46,
79
] | [
1,
1,
1
] | -0.196563 | 0 | 0 | 225 | 225 | [
"Au",
"Mn",
"Pd"
] |
mp-1519060 | mp-1519060 | BaSrDySbO6 | # generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98390628
_cell_length_b 5.98390628
_cell_length_c 5.98390628
_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_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46252142
_cell_length_b 8.46252142
_cell_length_c 8.46252142
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7274049507817462,
1.2214597545529875,
2.991953140000001
],
[
5.182214852345238,
3.664379263658961,
8.97585942
],
[
0,
0,
0
],
[
3.4548099015634923,
2.442919509105974,
5.983906280000001
],
[
2.635762260622386,
3.6012277911545745,
4.56527... | [
[
5.182214852345238,
0,
2.9919531400000006
],
[
1.7274049507817462,
4.885839018211948,
2.9919531400000006
],
[
0,
0,
5.98390628
]
] | [
56,
38,
66,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.074402 | 3.471 | 0.028287 | 216 | 216 | [
"Ba",
"Dy",
"O",
"Sb",
"Sr"
] |
mp-768828 | mp-768828 | Li3Cr3CuO8 | # generated using pymatgen
data_Li3Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89891237
_cell_length_b 5.89891237
_cell_length_c 5.89891252
_cell_angle_alpha 59.81110399
_cell_angle_beta 59.81110399
_cell_angle_gamma 59.81110382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88206204
_cell_length_b 5.88206204
_cell_length_c 14.46991871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5494281425674936,
5.1354536691214886e-17,
4.415771281574067
],
[
0,
0,
2.94945626
],
[
0.8530352951641715,
2.402480934225975,
4.415771281574067
],
[
0.8530352951641715,
2.402480934225975,
1.466315021574067
],
[
3.402463437731665,
2.40248093... | [
[
5.098856285134987,
0,
2.9326300431481345
],
[
1.7060705903283433,
4.804961868451951,
2.9326300431481345
],
[
0,
0,
5.89891252
]
] | [
3,
3,
3,
24,
24,
24,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.054959 | 0 | 0.053885 | 166 | 166 | [
"Cr",
"Cu",
"Li",
"O"
] |
mp-1216623 | mp-1216623 | TlSbWO6 | # generated using pymatgen
data_TlSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38258940
_cell_length_b 7.38258940
_cell_length_c 7.38258940
_cell_angle_alpha 120.62971298
_cell_angle_beta 119.68163962
_cell_angle_gamma 89.73254177
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31221000
_cell_length_b 7.41808600
_cell_length_c 10.46489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4138481325395844,
2.4474177018783125,
5.085163571991758
],
[
5.303517751105254,
4.28900862371214,
9.15281253047164
],
[
0.0020246411917090694,
0.005767415753125635,
7.379037686807276
],
[
3.178302255609712,
0.005767415753125595,
9.189663070328479
],
... | [
[
6.352555228836008,
0,
3.6212507670424063
],
[
2.1244923312791903,
6.051852836438232,
3.655712766263617
],
[
0,
0,
7.382589400239455
]
] | [
81,
81,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.933436 | 2.7695 | 0 | 46 | 46 | [
"O",
"Sb",
"Tl",
"W"
] |
mp-997031 | mp-997031 | MgCuO2 | # generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15623387
_cell_length_b 5.15623387
_cell_length_c 3.06510900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.40935894
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10443800
_cell_length_b 8.31160800
_cell_length_c 3.06510900
_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
],
[
-1.50632608628319e-16,
2.46001718590528,
1.8067529641117692
],
[
1.5325545,
0,
2.578116935
],
[
1.5325544999999998,
2.46001718590528,
4.38486989911177
],
[
2.769917547537,
1.23000859295264,
3.4814934170558844
],
[
0.2... | [
[
3.065109,
0,
1.8768379629438724e-16
],
[
-3.0126521725663807e-16,
4.92003437181056,
-1.5427279417764612
],
[
0,
0,
5.15623387
]
] | [
12,
12,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.955425 | 0 | 0.042655 | 67 | 67 | [
"Mg",
"Cu",
"O"
] |
mp-1025151 | mp-1025151 | Cr2NiSe4 | # generated using pymatgen
data_Cr2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58649620
_cell_length_b 6.58649620
_cell_length_c 6.29379294
_cell_angle_alpha 63.66973875
_cell_angle_beta 63.66973875
_cell_angle_gamma 31.78326067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66953800
_cell_length_b 3.60701200
_cell_length_c 6.29379294
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.46262624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6785420299721738,
1.5691376566138728,
2.3833616392607513
],
[
1.9958536852099562,
4.015419342915887,
0.4238891568240737
],
[
0,
0,
0
],
[
0.04738557020122738,
2.5038082079541693,
0.16644061131590154
],
[
2.6270101449809022,
3.08074879157559... | [
[
3.469156758899382,
0,
-0.9876674318738311
],
[
-0.794761043717252,
5.58455699952976,
-2.7915779720413445
],
[
0,
0,
6.5864962
]
] | [
24,
24,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.697995 | 0 | 0.031185 | 12 | 12 | [
"Cr",
"Ni",
"Se"
] |
mp-19098 | mp-19098 | Ba2CaWO6 | # generated using pymatgen
data_Ba2CaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04663723
_cell_length_b 6.02740740
_cell_length_c 6.02740760
_cell_angle_alpha 59.90927099
_cell_angle_beta 59.82072981
_cell_angle_gamma 59.82073993
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2CaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42901318
_cell_length_b 6.01913981
_cell_length_c 6.04663723
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.34543811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.353301603955546,
1.2386562879719223,
4.500869009619993
],
[
2.613567227370446,
3.686119766401114,
7.519699924585335
],
[
6.090980279566214,
2.4623855647960284,
7.513005435117785
],
[
2.6075493473359024,
9.714134303782308e-17,
7.5301255371881775
],
... | [
[
5.215109124890054,
0,
3.005441885260128
],
[
1.7517562430830569,
4.924780979154016,
2.987719431222747
],
[
0,
0,
6.0274076
]
] | [
56,
56,
20,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.032738 | 3.2912 | 0 | 12 | 12 | [
"Ba",
"Ca",
"O",
"W"
] |
mp-23861 | mp-23861 | BaHCl | # generated using pymatgen
data_BaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43532000
_cell_length_b 4.43532000
_cell_length_c 7.31473900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43532000
_cell_length_b 4.43532000
_cell_length_c 7.31473900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-1.3579251102985596e-16,
2.21766,
5.794311980938001
],
[
2.21766,
0,
1.5204270190620002
],
[
2.21766,
2.21766,
2.7158502205971193e-16
],
[
0,
0,
0
],
[
2.21766,
0,
4.776641602824001
],
[
-1.3579251102985596e-16,
2.21766,
2... | [
[
4.43532,
0,
2.7158502205971193e-16
],
[
-2.7158502205971193e-16,
4.43532,
2.7158502205971193e-16
],
[
0,
0,
7.314739
]
] | [
56,
56,
1,
1,
17,
17
] | [
1,
1,
1
] | -1.835292 | 3.6646 | 0 | 129 | 129 | [
"Ba",
"Cl",
"H"
] |
mp-1100995 | mp-1100995 | TlCu7S4 | # generated using pymatgen
data_TlCu7S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83898500
_cell_length_b 7.42789114
_cell_length_c 7.44708377
_cell_angle_alpha 86.28540807
_cell_angle_beta 104.81694300
_cell_angle_gamma 104.78437681
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlCu7S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83898500
_cell_length_b 7.42789114
_cell_length_c 7.44708377
_cell_angle_alpha 86.28540807
_cell_angle_beta 104.81694300
_cell_angle_gamma 104.78437681
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8244695396873427,
3.543737327302817,
4.203525607193302
],
[
2.586734665461642,
1.156175894745439,
1.5429339813620877
],
[
4.9069850620315885,
6.0519631232253825,
7.904884059543169
],
[
1.0945963474077791,
0.8603072492367014,
6.581225069931649
],
[
... | [
[
3.711330334380278,
0,
0.9817499576438876
],
[
1.833363451578926,
7.181975082744384,
0.4812267167810906
],
[
0,
0,
7.44708377
]
] | [
81,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.321328 | 0.661 | 0.021175 | 1 | 1 | [
"Cu",
"S",
"Tl"
] |
mp-1096845 | mp-1096845 | BaAgO2 | # generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30019642
_cell_length_b 6.30019642
_cell_length_c 3.91737563
_cell_angle_alpha 89.49604700
_cell_angle_beta 89.49604700
_cell_angle_gamma 105.29212842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64512400
_cell_length_b 10.01608600
_cell_length_c 3.91737563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.83061391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.882208578020784,
3.0383630056629998,
5.434932464887649
],
[
3.9172241004872848,
0,
3.1156428319077127
],
[
1.9586120502436424,
0,
-0.017227689046143534
],
[
1.9235965277771419,
3.0383630056629998,
2.302061943933793
],
[
1.9091364475883308,
... | [
[
3.9172241004872848,
0,
-0.03445537809228707
],
[
-0.07003104493300111,
6.0767260113259995,
-1.6616171540401268
],
[
0,
0,
6.30019642
]
] | [
56,
56,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.718804 | 0.7941 | 0.03441 | 12 | 12 | [
"Ag",
"Ba",
"O"
] |
mp-989601 | mp-989601 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04746576
_cell_length_b 4.04746576
_cell_length_c 4.04746648
_cell_angle_alpha 89.57171754
_cell_angle_beta 89.57171754
_cell_angle_gamma 89.57172064
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70254817
_cell_length_b 5.70254817
_cell_length_c 7.06262418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8921949262555118,
3.863423681746403,
3.921399026086108
],
[
1.8315026578596796,
1.8179641245162166,
1.8452448746482903
],
[
3.707698601891106,
1.635368786634641,
1.6753092635369293
],
[
1.662832511734858,
3.695463168356798,
1.6753092635369293
],
[
... | [
[
4.047352685030857,
0,
0.03025427814202864
],
[
0.03002875129992629,
4.047241286496501,
0.030254278142028634
],
[
0,
0,
4.04746648
]
] | [
57,
74,
7,
7,
7
] | [
1,
1,
1
] | -1.199047 | 0.8029 | 0.023329 | 160 | 160 | [
"La",
"N",
"W"
] |
mp-861617 | mp-861617 | LaHgAu2 | # generated using pymatgen
data_LaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13390919
_cell_length_b 5.13390919
_cell_length_c 5.13390919
_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_LaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26044400
_cell_length_b 7.26044400
_cell_length_c 7.26044400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9640638528415937,
2.0959096502142156,
5.13390919
],
[
4.44609577926239,
3.1438644753213234,
7.700863785
],
[
1.4820319264207968,
1.0479548251071078,
2.566954594999999
]
] | [
[
4.44609577926239,
0,
2.5669545950000003
],
[
1.4820319264207968,
4.191819300428431,
2.5669545950000003
],
[
0,
0,
5.13390919
]
] | [
57,
80,
79,
79
] | [
1,
1,
1
] | -0.623589 | 0 | 0 | 225 | 225 | [
"La",
"Hg",
"Au"
] |
mp-1227986 | mp-1227986 | BaAl2(SiO4)2 | # generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41872431
_cell_length_b 5.41872431
_cell_length_c 7.91866000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000381
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41872431
_cell_length_b 5.41872431
_cell_length_c 7.91866000
_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,
0
],
[
2.7093619989728994,
1.564250999548863,
2.3519291252600003
],
[
2.4355613829645247e-16,
3.1285019990977263,
5.566730874739999
],
[
2.4355613829645247e-16,
3.1285019990977263,
2.24407697606
],
[
2.7093619989728994,
1.56425099954886... | [
[
5.418723997945799,
0,
1.5349995792990247e-15
],
[
-2.709361998972899,
4.692752998646589,
3.3180116908517253e-16
],
[
0,
0,
7.91866
]
] | [
56,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.434466 | 4.3278 | 0.019836 | 164 | 164 | [
"Al",
"Ba",
"O",
"Si"
] |
mp-1516644 | mp-1516644 | Sr2TbNbO6 | # generated using pymatgen
data_Sr2TbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98607447
_cell_length_b 5.98607447
_cell_length_c 5.98607447
_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_Sr2TbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46558770
_cell_length_b 8.46558770
_cell_length_c 8.46558770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.184092559965469,
3.6657070034503128,
8.979111705000001
],
[
1.7280308533218234,
1.2219023344834379,
2.993037235000002
],
[
3.4560617066436454,
2.4438046689668758,
5.986074470000001
],
[
0,
0,
0
],
[
2.548200089125972,
3.727714881218344,
... | [
[
5.184092559965469,
0,
2.9930372350000005
],
[
1.7280308533218234,
4.88760933793375,
2.9930372350000005
],
[
0,
0,
5.98607447
]
] | [
38,
38,
65,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.393325 | 2.8842 | 0.068163 | 225 | 225 | [
"Nb",
"O",
"Sr",
"Tb"
] |
mp-1069383 | mp-1069383 | Eu(ZnP)2 | # generated using pymatgen
data_Eu(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11380283
_cell_length_b 4.11380283
_cell_length_c 6.86241900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001340
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11380283
_cell_length_b 4.11380283
_cell_length_c 6.86241900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-1.0341023963654675e-15,
2.37510533164553,
4.373165719197001
],
[
2.056900998393262,
1.187552665822765,
2.489253280803
],
[
-1.0341023963654675e-15,
2.37510533164553,
1.8301934224620005
],
[
2.056900998393262,
1.187552665822765,
... | [
[
4.113801996786524,
0,
1.165345261500799e-15
],
[
-2.0569009983932633,
3.5626579974682957,
2.5189777340414116e-16
],
[
0,
0,
6.862419
]
] | [
63,
30,
30,
15,
15
] | [
1,
1,
1
] | -0.716974 | 0 | 0 | 164 | 164 | [
"Eu",
"P",
"Zn"
] |
mp-772052 | mp-772052 | CdSeO4 | # generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96791500
_cell_length_b 5.02031700
_cell_length_c 6.82050200
_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_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96791500
_cell_length_b 5.02031700
_cell_length_c 6.82050200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.304812609545,
0.025427905605000002,
2.6515075932083167e-16
],
[
0.6631023904549999,
2.535586405605,
3.410251
],
[
1.6848087572699997,
2.403542027871,
2.5033928514072467e-16
],
[
3.283106242729999,
4.913700527871001,
3.4102510000000006
],
[
3.32... | [
[
4.967915,
0,
3.0419706015930615e-16
],
[
-3.0740575723775214e-16,
5.020317,
3.0740575723775214e-16
],
[
0,
0,
6.820502
]
] | [
48,
48,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.295647 | 1.8945 | 0.020636 | 31 | 31 | [
"Cd",
"O",
"Se"
] |
mp-29083 | mp-29083 | NaErCl4 | # generated using pymatgen
data_NaErCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72605900
_cell_length_b 6.44508300
_cell_length_c 6.80348363
_cell_angle_alpha 87.25814803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaErCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44508300
_cell_length_b 7.72605900
_cell_length_c 6.80348363
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.74185197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1411785000414465,
1.698923749383008,
4.9954688718660005
],
[
2.9784525001243387,
5.0967712481490235,
2.7305901281340015
],
[
-0.08136299995855378,
1.698923749383008,
1.2002200874730011
],
[
-0.24408899987566135,
5.096771248149024,
6.525838912527
],
... | [
[
6.445083,
0,
3.9464751330945103e-16
],
[
-0.32545199983421513,
6.795694997532032,
4.1659322252654575e-16
],
[
0,
0,
7.726059
]
] | [
11,
11,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.535299 | 5.0118 | 0 | 13 | 13 | [
"Cl",
"Er",
"Na"
] |
mp-1247066 | mp-1247066 | Mg2VCr3S8 | # generated using pymatgen
data_Mg2VCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23511240
_cell_length_b 7.23118159
_cell_length_c 7.22642154
_cell_angle_alpha 60.08021631
_cell_angle_beta 60.07905826
_cell_angle_gamma 60.06443593
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2VCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23887851
_cell_length_b 7.23887851
_cell_length_c 17.70204058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.04168293784979,
0.7374407406719848,
1.802938477649929
],
[
7.306218383824969,
5.172127806271465,
12.645324149229374
],
[
4.174067119169503,
2.954654559723691,
7.22412564006843
],
[
1.042392056841018,
2.954774404589756,
5.421895648975123
],
[
4.... | [
[
6.2632442784416815,
0,
3.6045720109804305
],
[
2.084724131578556,
5.909510160983059,
3.6085457098403175
],
[
0,
0,
7.2351124
]
] | [
12,
12,
23,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.202735 | 0 | 0.048144 | 166 | 166 | [
"Cr",
"Mg",
"S",
"V"
] |
mp-1101770 | mp-1101770 | TmRu2 | # generated using pymatgen
data_TmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24432396
_cell_length_b 5.24432396
_cell_length_c 8.87149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.05509614
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24432396
_cell_length_b 5.24432396
_cell_length_c 8.87149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.652346247419603e-16,
3.0286519982456195,
3.8436829664760013
],
[
2.619977998544341,
1.5143259991228097,
5.027815033524003
],
[
2.619977998544341,
1.5143259991228097,
8.279431966476002
],
[
-8.652346247419603e-16,
3.0286519982456195,
0.5920660335240004... | [
[
5.239955997088683,
0,
1.4843587261734868e-15
],
[
-2.6199779985443423,
4.542977997368429,
3.211222275652886e-16
],
[
0,
0,
8.871498
]
] | [
69,
69,
69,
69,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.380238 | 0 | 0 | 194 | 194 | [
"Ru",
"Tm"
] |
mp-19804 | mp-19804 | In2Co3S2 | # generated using pymatgen
data_In2Co3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49196519
_cell_length_b 5.49196519
_cell_length_c 5.49196428
_cell_angle_alpha 58.09667167
_cell_angle_beta 58.09667167
_cell_angle_gamma 58.09667559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2Co3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33321762
_cell_length_b 5.33321762
_cell_length_c 13.64278119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1372013987526843,
2.187398455696795,
5.335510638103158
],
[
0,
0,
0
],
[
0,
0,
2.74598214
],
[
2.331177180103252,
4.277104985208359e-17,
4.040746389051579
],
[
0.8060242186494321,
2.187398455696795,
4.040746389051579
],
[
4.5359... | [
[
4.662354360206504,
0,
2.589528498103158
],
[
1.6120484372988642,
4.37479691139359,
2.589528498103158
],
[
0,
0,
5.49196428
]
] | [
49,
49,
27,
27,
27,
16,
16
] | [
1,
1,
1
] | -0.463405 | 0 | 0 | 166 | 166 | [
"Co",
"In",
"S"
] |
mp-1415 | mp-1415 | CaSe | # generated using pymatgen
data_CaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21765012
_cell_length_b 4.21765012
_cell_length_c 4.21765012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96465800
_cell_length_b 5.96465800
_cell_length_c 5.96465800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
2.4350614321296575,
1.7218484512647074,
4.21765012
]
] | [
[
3.6525921481944863,
0,
2.1088250599999996
],
[
1.217530716064828,
3.443696902529414,
2.1088250599999996
],
[
0,
0,
4.21765012
]
] | [
20,
34
] | [
1,
1,
1
] | -2.258318 | 2.1362 | 0 | 225 | 225 | [
"Ca",
"Se"
] |
mp-1239363 | mp-1239363 | Ba2YCo3O8 | # generated using pymatgen
data_Ba2YCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91400100
_cell_length_b 3.91400700
_cell_length_c 12.10007400
_cell_angle_alpha 90.00003831
_cell_angle_beta 89.99998063
_cell_angle_gamma 90.00002928
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2YCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91400400
_cell_length_b 3.91400400
_cell_length_c 12.10007400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.957004500087792,
1.9569965859986325,
2.028518875854657
],
[
1.957004500087792,
1.9569965859986325,
10.074329981340655
],
[
1.9570045000917924,
1.9570044140006326,
6.049724368203302
],
[
3.914005086172584,
3.914000999999265,
4.100283416185343
],
[
... | [
[
3.914006999999125,
0,
0.0000026170445607436055
],
[
0.0000020001804594689423,
3.914000999999265,
0.0000013232073994267968
],
[
0,
0,
12.100074
]
] | [
56,
56,
39,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.238952 | 0 | 0.063584 | 123 | 123 | [
"Ba",
"Co",
"O",
"Y"
] |
mp-1087 | mp-1087 | SrS | # generated using pymatgen
data_SrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751227
_cell_length_b 4.28751227
_cell_length_c 4.28751227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS... | # generated using pymatgen
data_SrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06345800
_cell_length_b 6.06345800
_cell_length_c 6.06345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS... | [
[
0,
0,
0
],
[
2.475396363238324,
1.7503695545703357,
4.287512270000001
]
] | [
[
3.713094544857485,
0,
2.1437561350000003
],
[
1.2376981816191617,
3.500739109140673,
2.1437561350000003
],
[
0,
0,
4.28751227
]
] | [
38,
16
] | [
1,
1,
1
] | -2.395061 | 2.5619 | 0 | 225 | 225 | [
"Sr",
"S"
] |
mp-1691 | mp-1691 | La2Ni3 | # generated using pymatgen
data_La2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44293638
_cell_length_b 5.44293638
_cell_length_c 7.90308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.93790804
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03176800
_cell_length_b 9.65316200
_cell_length_c 7.90308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.349220090264721e-16,
1.485930532596085,
3.1995548446180004
],
[
2.515883999577415,
3.340650466143896,
4.703527155382002
],
[
5.250802989836219e-16,
3.3406504661438956,
7.151095844618001
],
[
2.5158839995774165,
1.4859305325960854,
0.7519861553820019
... | [
[
5.031767999154832,
0,
1.4253838661576023e-15
],
[
-2.515883999577417,
4.826580998739982,
3.332837307864841e-16
],
[
0,
0,
7.903082
]
] | [
57,
57,
57,
57,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.327171 | 0 | 0.009059 | 64 | 64 | [
"La",
"Ni"
] |
mp-9956 | mp-9956 | AlCr2C | # generated using pymatgen
data_AlCr2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84300427
_cell_length_b 2.84300427
_cell_length_c 12.70795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCr2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84300427
_cell_length_b 2.84300427
_cell_length_c 12.70795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.9024945405822643e-16,
1.6414093327752275,
9.530967
],
[
1.4215019994233555,
0.8207046663876136,
3.176988999999999
],
[
1.4215019994233555,
0.8207046663876136,
7.43072311188
],
[
-2.9024945405822643e-16,
1.6414093327752275,
1.0767451118799987
],
[
... | [
[
2.8430039988467106,
0,
8.053574870817395e-16
],
[
-1.4215019994233553,
2.462113999162841,
1.7408380396088788e-16
],
[
0,
0,
12.707956
]
] | [
13,
13,
24,
24,
24,
24,
6,
6
] | [
1,
1,
1
] | -0.17328 | 0 | 0 | 194 | 194 | [
"Al",
"Cr",
"C"
] |
mp-23202 | mp-23202 | InI | # generated using pymatgen
data_InI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93873501
_cell_length_b 6.93873501
_cell_length_c 4.95236900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.01051192
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85880000
_cell_length_b 12.99908600
_cell_length_c 4.95236900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
1.7996132840811339,
3.71427675,
4.814630740862763
],
[
2.7516456220697814,
1.23809225,
0.42293414257130035
],
[
0.6498788104681964,
3.71427675,
1.7386660380833443
],
[
3.9013800956827196,
1.23809225,
3.49889884535072
]
] | [
[
4.551258906150915,
0,
-1.7011701265659367
],
[
7.964016758456434e-16,
4.952369,
3.0324514220232894e-16
],
[
0,
0,
6.93873501
]
] | [
49,
49,
53,
53
] | [
1,
1,
1
] | -0.656166 | 1.744 | 0 | 63 | 63 | [
"In",
"I"
] |
mp-560067 | mp-560067 | AgHgSBr | # generated using pymatgen
data_AgHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67754400
_cell_length_b 9.80469500
_cell_length_c 9.96308200
_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_AgHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67754400
_cell_length_b 9.80469500
_cell_length_c 9.96308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.256730827693385e-16,
2.05239719496,
4.136791203384
],
[
-4.746913346489645e-16,
7.752297805040001,
5.826290796616
],
[
-1.256730827693385e-16,
2.05239719496,
0.8447497966160001
],
[
-4.746913346489645e-16,
7.752297805040001,
9.118332203384
],
[
... | [
[
4.677544,
0,
2.8641696437354537e-16
],
[
-6.00364417418303e-16,
9.804695,
6.00364417418303e-16
],
[
0,
0,
9.963082
]
] | [
47,
47,
47,
47,
80,
80,
80,
80,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.548634 | 1.9335 | 0 | 51 | 51 | [
"Ag",
"Br",
"Hg",
"S"
] |
mp-1188640 | mp-1188640 | Zr5Sn3As | # generated using pymatgen
data_Zr5Sn3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70251829
_cell_length_b 8.70251829
_cell_length_c 5.96204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000221
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5Sn3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70251829
_cell_length_b 8.70251829
_cell_length_c 5.96204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.962040000000001,
2.512200582734305,
4.351259241900043
],
[
5.962040000000002,
5.024401165468608,
1.938000839677338e-7
],
[
2.981020000000002,
5.024401165468608,
1.938000839677338e-7
],
[
2.981020000000001,
2.512200582734305,
4.351259241900043
],
[
... | [
[
5.96204,
0,
3.6506966011942427e-16
],
[
2.885439754944779e-15,
7.536601748202911,
-4.351258854299874
],
[
0,
0,
8.70251829
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
33,
33
] | [
1,
1,
1
] | -0.774076 | 0 | 0 | 193 | 193 | [
"As",
"Sn",
"Zr"
] |
mp-1188815 | mp-1188815 | U2CoS5 | # generated using pymatgen
data_U2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75443108
_cell_length_b 7.75443108
_cell_length_c 6.92124575
_cell_angle_alpha 83.57306992
_cell_angle_beta 83.57306992
_cell_angle_gamma 45.49342213
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.30263200
_cell_length_b 5.99662600
_cell_length_c 6.92124575
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.97153774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5878736882621383,
3.997860940711,
0.4803503879143984
],
[
0.2832813102500371,
6.307250054997203,
5.123180928788677
],
[
3.6175320010360066,
2.872213056427802,
4.180700503449656
],
[
4.922124379048109,
0.5628239421415993,
-0.4621300374246221
],
[
... | [
[
5.530227428945795,
0,
-2.318643560366295
],
[
-0.3248217396476502,
6.870073997138801,
-0.7747366282696514
],
[
0,
0,
7.75443108
]
] | [
92,
92,
92,
92,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.418369 | 0 | 0.077708 | 15 | 15 | [
"Co",
"S",
"U"
] |
mp-864878 | mp-864878 | ZrAlAu2 | # generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71200261
_cell_length_b 4.71200261
_cell_length_c 4.71200261
_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_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66377800
_cell_length_b 6.66377800
_cell_length_c 6.66377800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.720475975305719,
1.9236670101937592,
4.712002609999998
],
[
4.080713962958577,
2.88550051529064,
7.0680039149999985
],
[
1.3602379876528605,
0.9618335050968789,
2.3560013049999995
]
] | [
[
4.080713962958578,
0,
2.356001305
],
[
1.3602379876528585,
3.847334020387521,
2.356001305
],
[
0,
0,
4.712002609999999
]
] | [
40,
13,
79,
79
] | [
1,
1,
1
] | -0.534098 | 0 | 0 | 225 | 225 | [
"Zr",
"Al",
"Au"
] |
mp-1187821 | mp-1187821 | YbAg3 | # generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89618837
_cell_length_b 4.89618837
_cell_length_c 4.89618837
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92425600
_cell_length_b 6.92425600
_cell_length_c 6.92425600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
4.24022351013392,
2.9982907977623214,
7.3442825549999995
],
[
1.413407836711307,
0.9994302659207742,
2.448094185
],
[
2.8268156734226135,
1.9988605318415475,
4.896188369999999
]
] | [
[
4.240223510133921,
0,
2.448094185
],
[
1.4134078367113063,
3.997721063683095,
2.448094185
],
[
0,
0,
4.896188369999999
]
] | [
70,
47,
47,
47
] | [
1,
1,
1
] | -0.276731 | 0 | 0.031331 | 225 | 225 | [
"Ag",
"Yb"
] |
mp-975271 | mp-975271 | RbTi5Se8 | # generated using pymatgen
data_RbTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68450558
_cell_length_b 9.68450558
_cell_length_c 9.23866926
_cell_angle_alpha 75.53687353
_cell_angle_beta 75.53687353
_cell_angle_gamma 21.71194766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.02237799
_cell_length_b 3.64797600
_cell_length_c 9.23866926
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.73258797
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.570095007911674,
4.467465999083886,
-1.4972420837265659
],
[
0,
0,
0
],
[
2.3546643509468375,
0.018629333216179853,
2.5938962933520604
],
[
2.3825454843466742,
3.1012255472440518,
2.7392825181148734
],
[
0.7576445314766738,
5.83370645092372... | [
[
3.5826908126624497,
0,
-0.687062894996932
],
[
-0.4425007968391019,
8.934931998167771,
-2.3074212724562018
],
[
0,
0,
9.684505579999998
]
] | [
37,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.480373 | 0 | 0 | 12 | 12 | [
"Rb",
"Se",
"Ti"
] |
mp-1227481 | mp-1227481 | Ca2NdRuO6 | # generated using pymatgen
data_Ca2NdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61089468
_cell_length_b 5.90082600
_cell_length_c 8.11438503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06092293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2NdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61089468
_cell_length_b 5.90082600
_cell_length_c 9.86045441
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.62166920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8078696591855477,
0.021903866112,
4.0512613682436
],
[
0.002423905131502516,
2.9285091338880003,
8.11143693088095
],
[
5.527996196967302,
0.348614899254,
1.9852541896333762
],
[
2.7225504429132563,
2.601798100746,
6.045429752270727
],
[
0.09220... | [
[
5.61089150810809,
0,
-0.00596609527470213
],
[
-3.61321383661274e-16,
5.900826,
3.61321383661274e-16
],
[
0,
0,
8.11438503
]
] | [
20,
20,
20,
20,
60,
60,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.829086 | 0.4993 | 0 | 7 | 7 | [
"Ca",
"Nd",
"O",
"Ru"
] |
mp-13263 | mp-13263 | Ce2Mo2C3 | # generated using pymatgen
data_Ce2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30763361
_cell_length_b 6.30763361
_cell_length_c 5.78714582
_cell_angle_alpha 66.02479734
_cell_angle_beta 66.02479734
_cell_angle_gamma 30.85861383
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16060600
_cell_length_b 3.35628200
_cell_length_c 5.78714582
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.93144350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4311228169629227,
4.233042963420306,
-1.1223360953295973
],
[
1.1551762319805001,
1.0148150364387436,
4.185477566073907
],
[
2.2827734098088968,
3.5443403188088043,
1.963396065536521
],
[
0.30352563913452596,
1.7035176810502461,
1.0997454052077904
],... | [
[
3.2353197350332046,
0,
-0.892936206625891
],
[
-0.6490206860897814,
5.2478579998590495,
-2.3515559326297986
],
[
0,
0,
6.30763361
]
] | [
58,
58,
42,
42,
6,
6,
6
] | [
1,
1,
1
] | -0.28716 | 0 | 0 | 12 | 12 | [
"Ce",
"Mo",
"C"
] |
mp-1113010 | mp-1113010 | Cs2LiNdI6 | # generated using pymatgen
data_Cs2LiNdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66602494
_cell_length_b 8.66602494
_cell_length_c 8.66602494
_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_Cs2LiNdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25561000
_cell_length_b 12.25561000
_cell_length_c 12.25561000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.501665915956506,
1.768944933436103,
4.3330124700000034
],
[
7.504997747869515,
5.3068348003083035,
12.999037410000003
],
[
5.003331831913011,
3.537889866872203,
8.666024940000003
],
[
0,
0,
0
],
[
3.772882447817971,
5.2780080736730275,
... | [
[
7.504997747869515,
0,
4.333012470000001
],
[
2.5016659159565053,
7.075779733744402,
4.333012470000001
],
[
0,
0,
8.66602494
]
] | [
55,
55,
3,
60,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.674431 | 2.9749 | 0 | 225 | 225 | [
"Cs",
"I",
"Li",
"Nd"
] |
mp-1021518 | mp-1021518 | CsCr5S8 | # generated using pymatgen
data_CsCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35077941
_cell_length_b 9.35077941
_cell_length_c 8.91679287
_cell_angle_alpha 77.24123589
_cell_angle_beta 77.24123589
_cell_angle_gamma 21.65228387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.36870199
_cell_length_b 3.51270400
_cell_length_c 8.91679287
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.99397287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.18829228803171227,
4.344233499787752,
-0.984621798057685
],
[
0,
0,
0
],
[
1.1629075404339575,
0.11186401261953469,
6.081099366343007
],
[
1.9106915580385304,
8.57660298695597,
0.6406470954375486
],
[
0.7669164780801139,
5.781653480197523,... | [
[
3.4501836745359125,
0,
-0.659789352104074
],
[
-0.37658457606342455,
8.688466999575503,
-1.96924359611537
],
[
0,
0,
9.350779409999998
]
] | [
55,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.047679 | 0.4197 | 0.040249 | 12 | 12 | [
"Cr",
"Cs",
"S"
] |
mp-753331 | mp-753331 | LiNi2O2F | # generated using pymatgen
data_LiNi2O2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95995800
_cell_length_b 2.95995800
_cell_length_c 12.57712400
_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_LiNi2O2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95995800
_cell_length_b 2.95995800
_cell_length_c 12.57712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-9.062257725776502e-17,
1.479979,
5.235844144075999
],
[
1.479979,
0,
7.341279855924
],
[
-9.062257725776502e-17,
1.479979,
9.429032131427999
],
[
1.479979,
0,
11.512520761895999
],
[
-9.062257725776502e-17,
1.479979,
1.064603238104
],
... | [
[
2.959958,
0,
1.8124515451553004e-16
],
[
-1.8124515451553004e-16,
2.959958,
1.8124515451553004e-16
],
[
0,
0,
12.577124
]
] | [
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.815783 | 2.2547 | 0.051589 | 129 | 129 | [
"F",
"Li",
"Ni",
"O"
] |
mp-1218058 | mp-1218058 | SrPrMgRuO6 | # generated using pymatgen
data_SrPrMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67837400
_cell_length_b 5.60188300
_cell_length_c 9.69145064
_cell_angle_alpha 54.85727573
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrPrMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60188300
_cell_length_b 5.67837400
_cell_length_c 9.69145064
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.14272427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7759842788261273,
1.25046313041,
5.945931702451558
],
[
5.576913634493833,
4.42791086959,
1.9917126112215342
],
[
2.871143052755583,
1.6982085986839999,
1.9812008383404163
],
[
0.07021369708787678,
3.9801654013159995,
5.9354199295704415
],
[
2.... | [
[
5.601858711335409,
0,
0.016496179090540332
],
[
-3.4770012717307764e-16,
5.678374,
3.4770012717307764e-16
],
[
0,
0,
7.924934361550588
]
] | [
38,
38,
59,
59,
12,
12,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.772566 | 0.3557 | 0 | 7 | 7 | [
"Mg",
"O",
"Pr",
"Ru",
"Sr"
] |
mp-1079278 | mp-1079278 | Sr(AlAu)2 | # generated using pymatgen
data_Sr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52949800
_cell_length_b 4.52949800
_cell_length_c 10.53904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52949800
_cell_length_b 4.52949800
_cell_length_c 10.53904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3867588068610846e-16,
2.264749,
2.6283311856
],
[
2.264749,
0,
7.9107088144
],
[
0,
0,
5.26952
],
[
2.264749,
2.264749,
5.26952
],
[
-1.3867588068610846e-16,
2.264749,
9.22042693232
],
[
2.264749,
0,
1.3186130676800003
... | [
[
4.529498,
0,
2.7735176137221693e-16
],
[
-2.7735176137221693e-16,
4.529498,
2.7735176137221693e-16
],
[
0,
0,
10.53904
]
] | [
38,
38,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.651976 | 0 | 0 | 129 | 129 | [
"Al",
"Au",
"Sr"
] |
mp-30385 | mp-30385 | Ho2Au | # generated using pymatgen
data_Ho2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94829500
_cell_length_b 7.08392800
_cell_length_c 8.91671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94829500
_cell_length_b 7.08392800
_cell_length_c 8.91671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.2370737499999997,
3.4470747844400003,
1.573273758433
],
[
3.7112212499999995,
3.6368532155600004,
7.343439241567
],
[
1.2370737499999995,
6.98903878444,
2.8850827415670004
],
[
3.71122125,
0.09488921556,
6.031630258432999
],
[
3.711221249999999... | [
[
4.948295,
0,
3.029956816493426e-16
],
[
-4.337654875295156e-16,
7.083928,
4.337654875295156e-16
],
[
0,
0,
8.916713
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.643596 | 0 | 0 | 62 | 62 | [
"Au",
"Ho"
] |
mp-1926 | mp-1926 | HoFe2 | # generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11786352
_cell_length_b 5.11786352
_cell_length_c 5.11786352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23775200
_cell_length_b 7.23775200
_cell_length_c 7.23775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.4773999404738822,
1.044679516433683,
2.5589317599999992
],
[
2.9547998809477645,
2.0893590328673683,
5.1178635199999984
],
[
5.170899791658589,
3.6563783075178944,
8.956261159999999
],
[
4.432199821421649,
1.5670192746505265,
7.67679528
],
[
5.... | [
[
4.432199821421649,
0,
2.5589317599999997
],
[
1.477399940473882,
4.178718065734738,
2.5589317599999997
],
[
0,
0,
5.11786352
]
] | [
67,
67,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.099701 | 0 | 0 | 227 | 227 | [
"Ho",
"Fe"
] |
mp-1104233 | mp-1104233 | Ce2Te5 | # generated using pymatgen
data_Ce2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.81827759
_cell_length_b 21.81827759
_cell_length_c 4.41749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 168.37998324
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41733200
_cell_length_b 43.41239599
_cell_length_c 4.41749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.96969620235321,
3.3131197500000003,
17.194869624265234
],
[
0.42494414281653414,
1.10437325,
4.176241091626508
],
[
3.0447123025018827,
3.3131197500000003,
8.104367173641139
],
[
1.3499280426678613,
1.10437325,
13.266743542250602
],
[
0.1841046... | [
[
4.394640345169742,
0,
-0.44716687410826506
],
[
1.6912675427528909e-15,
4.417493,
2.70493433135292e-16
],
[
0,
0,
21.818277590000005
]
] | [
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.749695 | 0 | 0 | 63 | 63 | [
"Ce",
"Te"
] |
mp-984725 | mp-984725 | BaTl3 | # generated using pymatgen
data_BaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79493635
_cell_length_b 7.79493635
_cell_length_c 5.26888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79493635
_cell_length_b 7.79493635
_cell_length_c 5.26888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3172220000000017,
4.500408465755155,
2.3249896245664098e-7
],
[
3.9516660000000003,
2.2502042328775773,
3.8974682912494822
],
[
3.9516660000000017,
5.738817366136261,
-2.1449946984429697
],
[
3.9516660000000003,
2.0235839143802434,
-0.00000379292629487... | [
[
5.268888,
0,
3.2262634121329494e-16
],
[
2.5845184476564058e-15,
6.7506126986327315,
-3.897467826251556
],
[
0,
0,
7.79493635
]
] | [
56,
56,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.296118 | 0 | 0.002584 | 194 | 194 | [
"Ba",
"Tl"
] |
mp-1227477 | mp-1227477 | Ca2LaTaO6 | # generated using pymatgen
data_Ca2LaTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70567931
_cell_length_b 5.93742900
_cell_length_c 8.23748300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09321497
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2LaTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70567931
_cell_length_b 5.93742900
_cell_length_c 10.01289028
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64534146
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.923129755581033,
5.63337326091,
2.018106557558506
],
[
0.07029387607112397,
3.2727702390899998,
6.141489363564023
],
[
5.701483795948699,
5.92015108161,
4.105849446389179
],
[
2.848647916438789,
2.9859924183899995,
8.229232252394697
],
[
2.7802... | [
[
5.705671759019819,
0,
-0.009282612011036554
],
[
-3.635626710007335e-16,
5.937429,
3.635626710007335e-16
],
[
0,
0,
8.237483
]
] | [
20,
20,
20,
20,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.592973 | 4.0074 | 0 | 7 | 7 | [
"Ca",
"La",
"O",
"Ta"
] |
mp-1217246 | mp-1217246 | Ti2FeB2Ru3Rh2 | # generated using pymatgen
data_Ti2FeB2Ru3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96544500
_cell_length_b 9.10841745
_cell_length_c 9.15723041
_cell_angle_alpha 90.17316536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ti2FeB2Ru3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10841745
_cell_length_b 2.96544500
_cell_length_c 9.15723041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17316536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-9.842880580352519e-17,
1.6074643868265552,
6.2410871400490775
],
[
-4.592983607263486e-16,
7.500911463552266,
2.888614890043042
],
[
-1.7945540855698524e-16,
2.9307292303695904,
1.5834474232669307
],
[
-3.782717579728885e-16,
6.177646620009232,
7.546254... | [
[
2.965445,
0,
1.8158113636487615e-16
],
[
-5.577271665298738e-16,
9.108375850378822,
-0.027528379907880558
],
[
0,
0,
9.15723041
]
] | [
22,
22,
22,
22,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.512681 | 0 | 0.034897 | 10 | 10 | [
"B",
"Fe",
"Rh",
"Ru",
"Ti"
] |
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