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-10963 | mp-10963 | Ag2SnHgSe4 | # generated using pymatgen
data_Ag2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17152800
_cell_length_b 7.57492000
_cell_length_c 8.62467000
_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_Ag2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17152800
_cell_length_b 7.57492000
_cell_length_c 8.62467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5261614307919995,
6.253853952,
6.4441809306
],
[
7.111925430792001,
1.3210660479999998,
2.131845930600001
],
[
7.111925430792001,
1.3210660479999998,
6.492824069400001
],
[
3.5261614307919995,
6.253853952,
2.1804890694000005
],
[
3.434107697384... | [
[
7.171528,
0,
4.39129440509781e-16
],
[
-4.638300765898634e-16,
7.57492,
4.638300765898634e-16
],
[
0,
0,
8.62467
]
] | [
47,
47,
47,
47,
50,
50,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.478231 | 0.039 | 0 | 31 | 31 | [
"Ag",
"Hg",
"Se",
"Sn"
] |
mp-1228105 | mp-1228105 | Ce(CdAs)3 | # generated using pymatgen
data_Ce(CdAs)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50600133
_cell_length_b 4.50162246
_cell_length_c 21.67791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.09965341
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(CdAs)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50600133
_cell_length_b 7.80487724
_cell_length_c 21.67791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.498713065846417,
0.004589813571437393,
10.840908512350003
],
[
4.498713065846417,
0.004589813571437393,
21.675963987649997
],
[
0.008020663741305728,
2.6034477257754958,
2.7049702337000006
],
[
2.2521548148659916,
1.3030734633889662,
18.96977979071
]... | [
[
4.50162246,
0,
2.756448768304417e-16
],
[
-2.246210047645242,
3.9062243161164374,
2.759130052869108e-16
],
[
0,
0,
21.677915
]
] | [
58,
58,
48,
48,
48,
48,
48,
48,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.46963 | 0 | 0.004802 | 40 | 40 | [
"As",
"Cd",
"Ce"
] |
mp-975906 | mp-975906 | LiAl3 | # generated using pymatgen
data_LiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97579348
_cell_length_b 4.97579348
_cell_length_c 4.97579348
_cell_angle_alpha 132.62107882
_cell_angle_beta 132.62107882
_cell_angle_gamma 69.24985159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99834200
_cell_length_b 3.99834200
_cell_length_c 8.18905400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.5698632389998814,
0.8982367272593272,
0.8814455445526732
],
[
0.38673417549540884,
2.6947101817779813,
0.881445544837002
],
[
1.4782987072476452,
1.7964734545186545,
-1.6064511953051626
]
] | [
[
3.6614277707521183,
0,
-1.6064511955894918
],
[
-0.7048303562568276,
3.592946909037308,
-1.6064511950208331
],
[
0,
0,
4.97579348
]
] | [
3,
13,
13,
13
] | [
1,
1,
1
] | -0.080193 | 0 | 0.021444 | 139 | 139 | [
"Li",
"Al"
] |
mp-11851 | mp-11851 | ErCoSn | # generated using pymatgen
data_ErCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56228900
_cell_length_b 7.18720000
_cell_length_c 7.32130400
_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_ErCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56228900
_cell_length_b 7.18720000
_cell_length_c 7.32130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1405722499999997,
3.4380474303999997,
5.140653603600001
],
[
1.1405722499999995,
7.0316474304,
5.8413023964
],
[
3.42171675,
0.1555525696,
1.4800016036
],
[
3.4217167499999994,
3.7491525695999997,
2.1806503964000004
],
[
3.4217167499999994,
... | [
[
4.562289,
0,
2.7935963103175895e-16
],
[
-4.4008907374159285e-16,
7.1872,
4.4008907374159285e-16
],
[
0,
0,
7.321304
]
] | [
68,
68,
68,
68,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.49159 | 0 | 0 | 62 | 62 | [
"Co",
"Er",
"Sn"
] |
mp-1226535 | mp-1226535 | CeU2O6 | # generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85064578
_cell_length_b 3.85064578
_cell_length_c 9.39096400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999618
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85064578
_cell_length_b 3.85064578
_cell_length_c 9.39096400
_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
],
[
1.9253230011667557,
1.1115856674243954,
3.1336801681240005
],
[
3.7560154977602375e-16,
2.223171334848791,
6.257283831876001
],
[
0,
0,
6.925018936132
],
[
1.9253230011667557,
1.1115856674243954,
0.8905075522640005
],
[
... | [
[
3.8506460023335114,
0,
1.09079923536466e-15
],
[
-1.925323001166756,
3.3347570022731863,
2.3578405145636317e-16
],
[
0,
0,
9.390964
]
] | [
58,
92,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.858412 | 0 | 0.001792 | 164 | 164 | [
"Ce",
"O",
"U"
] |
mp-1226527 | mp-1226527 | CeUN2 | # generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05553634
_cell_length_b 6.05553634
_cell_length_c 6.05553576
_cell_angle_alpha 33.59023855
_cell_angle_beta 33.59023855
_cell_angle_gamma 33.59024405
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49949764
_cell_length_b 3.49949764
_cell_length_c 17.12560112
_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
],
[
2.436367307540258,
1.4921423585407225,
4.038947949644867
],
[
1.1687984884462879,
0.7158254536627409,
2.1830959195935318
],
[
3.7039361266342277,
2.2684592634187046,
5.8947999796962
]
] | [
[
3.3502232812519224,
0,
1.0111800696448674
],
[
1.522511333828593,
2.984284717081445,
1.0111800696448674
],
[
0,
0,
6.05553576
]
] | [
58,
92,
7,
7
] | [
1,
1,
1
] | -1.610851 | 0 | 0 | 166 | 166 | [
"Ce",
"N",
"U"
] |
mp-862683 | mp-862683 | Ac2GaCu | # generated using pymatgen
data_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41845320
_cell_length_b 5.41845320
_cell_length_c 5.41845320
_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_Ac2GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66285000
_cell_length_b 7.66285000
_cell_length_c 7.66285000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5641727068056936,
1.1060371279292225,
2.7092265999999983
],
[
4.692518120417082,
3.318111383787672,
8.127679799999997
],
[
0,
0,
0
],
[
3.128345413611388,
2.2120742558584476,
5.418453199999997
]
] | [
[
4.692518120417083,
0,
2.709226599999999
],
[
1.5641727068056934,
4.424148511716896,
2.709226599999999
],
[
0,
0,
5.418453199999999
]
] | [
89,
89,
31,
29
] | [
1,
1,
1
] | -0.257895 | 0 | 0 | 225 | 225 | [
"Ac",
"Cu",
"Ga"
] |
mp-999130 | mp-999130 | TbNi | # generated using pymatgen
data_TbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43752357
_cell_length_b 5.43752357
_cell_length_c 4.26890500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20329073
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70135000
_cell_length_b 10.22578400
_cell_length_c 4.26890500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.9972473297187565,
3.20167875,
2.84302373956049
],
[
0.48312430860183503,
1.0672262499999998,
1.3347359272321306
],
[
1.9933097680437146,
3.20167875,
0.06942798292500105
],
[
1.4870618702768776,
1.0672262499999998,
4.108331683867619
]
] | [
[
3.4803716383205914,
0,
-1.25976390320738
],
[
6.864922819817842e-16,
4.268905,
2.613950422057066e-16
],
[
0,
0,
5.43752357
]
] | [
65,
65,
28,
28
] | [
1,
1,
1
] | -0.434374 | 0 | 0.002519 | 63 | 63 | [
"Tb",
"Ni"
] |
mp-1221688 | mp-1221688 | MnFe4CuO8 | # generated using pymatgen
data_MnFe4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08264708
_cell_length_b 6.08264708
_cell_length_c 6.08264708
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnFe4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60216200
_cell_length_b 8.60216200
_cell_length_c 8.60216200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5118179290234908,
4.345652975833764,
9.123970620000003
],
[
0.8787832712871221,
2.483816314249178,
4.563420814710882
],
[
0.8787832712871221,
2.483816314249178,
7.601873345289122
],
[
1.7559089645117445,
4.964702416777507,
6.082647080000003
],
[
... | [
[
5.267726893535238,
0,
3.041323540000002
],
[
1.7559089645117443,
4.966460543810016,
3.0413235400000023
],
[
0,
0,
6.08264708
]
] | [
25,
26,
26,
26,
26,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.589036 | 0 | 0.073386 | 216 | 216 | [
"Cu",
"Fe",
"Mn",
"O"
] |
mp-20775 | mp-20775 | CeDyS3 | # generated using pymatgen
data_CeDyS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98318300
_cell_length_b 7.38631200
_cell_length_c 15.29016300
_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_CeDyS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98318300
_cell_length_b 7.38631200
_cell_length_c 15.29016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.98738725,
2.6560956362640002,
4.54102550937
],
[
0.9957957499999996,
4.730216363736,
10.74913749063
],
[
2.9873872499999994,
6.349251636264,
3.1040559906300005
],
[
0.9957957499999999,
1.037060363736,
12.18610700937
],
[
2.9873872499999994,
... | [
[
3.983183,
0,
2.4389961556840756e-16
],
[
-4.522811674151843e-16,
7.386312,
4.522811674151843e-16
],
[
0,
0,
15.290163
]
] | [
58,
58,
58,
58,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.354082 | 0 | 0 | 62 | 62 | [
"Ce",
"Dy",
"S"
] |
mp-1018026 | mp-1018026 | LiAg | # generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02854457
_cell_length_b 5.02854457
_cell_length_c 5.02854457
_cell_angle_alpha 133.09683111
_cell_angle_beta 133.09683111
_cell_angle_gamma 68.50212134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00246000
_cell_length_b 4.00246000
_cell_length_c 8.31298201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0.3997094798190256,
2.704678408932862,
0.9213972640890844
],
[
1.4904208450827008,
1.803118939288575,
-1.5928750208186202
],
[
2.581132210346376,
0.9015594696442872,
0.9213972642736751
],
[
0,
0,
0
]
] | [
[
3.6718435756100516,
0,
-1.5928750206340294
],
[
-0.6910018854446496,
3.60623787857715,
-1.5928750210032112
],
[
0,
0,
5.02854457
]
] | [
3,
3,
47,
47
] | [
1,
1,
1
] | -0.220701 | 0 | 0.001062 | 141 | 141 | [
"Li",
"Ag"
] |
mp-1223920 | mp-1223920 | K3MgCu2F9 | # generated using pymatgen
data_K3MgCu2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06530300
_cell_length_b 4.06530300
_cell_length_c 12.23052800
_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_K3MgCu2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06530300
_cell_length_b 4.06530300
_cell_length_c 12.23052800
_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,
10.181095114624
],
[
0,
0,
2.049432885376
],
[
0,
0,
6.115264
],
[
2.0326515,
2.0326515,
2.489280153257066e-16
],
[
2.0326515,
2.0326515,
4.077486807808
],
[
2.0326515,
2.0326515,
8.153685333333334
],
[
2.032... | [
[
4.065303,
0,
2.489280153257066e-16
],
[
-2.489280153257066e-16,
4.065303,
2.489280153257066e-16
],
[
0,
0,
12.230528
]
] | [
19,
19,
19,
12,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.751441 | 0 | 0.004424 | 123 | 123 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-1208118 | mp-1208118 | TmNiPb | # generated using pymatgen
data_TmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38843200
_cell_length_b 7.10266900
_cell_length_c 8.05688600
_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_TmNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38843200
_cell_length_b 7.10266900
_cell_length_c 8.05688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0971079999999998,
3.640806821393,
1.5152263224760005
],
[
3.291324,
3.461862178607,
6.5416596775240015
],
[
3.2913239999999995,
7.013196678607,
5.543669322476001
],
[
1.097108,
0.089472321393,
2.513216677524
],
[
1.0971079999999995,
5.44395... | [
[
4.388432,
0,
2.687139601037909e-16
],
[
-4.349130428126566e-16,
7.102669,
4.349130428126566e-16
],
[
0,
0,
8.056886
]
] | [
69,
69,
69,
69,
28,
28,
28,
28,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.390207 | 0 | 0.053704 | 62 | 62 | [
"Ni",
"Pb",
"Tm"
] |
mp-1182477 | mp-1182477 | AsN(OF3)2 | # generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26434686
_cell_length_b 5.26434686
_cell_length_c 5.32905519
_cell_angle_alpha 85.78841530
_cell_angle_beta 85.78841530
_cell_angle_gamma 91.75762745
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32984800
_cell_length_b 7.55822200
_cell_length_c 5.32905519
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.05539794
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.5298793036731726,
2.6233393148994906,
2.27791478390248
],
[
1.9992168806932955,
2.0730729068848035,
3.121565737290534
],
[
3.06054172665305,
3.1736057229141776,
1.4342638305144264
],
[
3.893377993422259,
4.037209025379091,
... | [
[
5.250131274233734,
0,
-0.38661281109752
],
[
-0.19037266688738844,
5.246678629798981,
-0.38661281109752
],
[
0,
0,
5.32905519
]
] | [
33,
7,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.892714 | 2.7498 | 0 | 12 | 12 | [
"As",
"F",
"N",
"O"
] |
mp-1209304 | mp-1209304 | Rb3TbV2O8 | # generated using pymatgen
data_Rb3TbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09396295
_cell_length_b 6.09396295
_cell_length_c 7.89025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001033
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3TbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09396295
_cell_length_b 6.09396295
_cell_length_c 7.89025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.185673124524954e-16,
3.518351332730073,
5.420529030410001
],
[
3.0469809992507138,
1.7591756663650364,
2.469729969590001
],
[
0,
0,
0
],
[
0,
0,
3.9451295
],
[
2.185673124524954e-16,
3.518351332730073,
1.976864941155001
],
[
3.0... | [
[
6.093961998501426,
0,
1.7262789371649224e-15
],
[
-3.046980999250713,
5.277526999095109,
3.731476110420031e-16
],
[
0,
0,
7.890259
]
] | [
37,
37,
37,
65,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.714017 | 3.3869 | 0 | 164 | 164 | [
"O",
"Rb",
"Tb",
"V"
] |
mp-1185442 | mp-1185442 | Lu2CuPd | # generated using pymatgen
data_Lu2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81681988
_cell_length_b 4.81681988
_cell_length_c 4.81681988
_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_Lu2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81201200
_cell_length_b 6.81201200
_cell_length_c 6.81201200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.171488381533912,
2.949687722223525,
7.22522982
],
[
1.3904961271779708,
0.9832292407411759,
2.408409940000001
],
[
2.780992254355942,
1.96645848148235,
4.816819880000001
],
[
0,
0,
0
]
] | [
[
4.171488381533912,
0,
2.40840994
],
[
1.3904961271779697,
3.9329169629647,
2.4084099400000003
],
[
0,
0,
4.81681988
]
] | [
71,
71,
29,
46
] | [
1,
1,
1
] | -0.642409 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Pd"
] |
mp-1105927 | mp-1105927 | Sm(FeP3)4 | # generated using pymatgen
data_Sm(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75129502
_cell_length_b 6.75129502
_cell_length_c 6.75129502
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79572399
_cell_length_b 7.79572399
_cell_length_c 7.79572399
_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
],
[
1.5912954971196585,
2.7562046502558157,
1.1252158364172238
],
[
4.334457753479339e-17,
7.507501050622775e-17,
3.37564751
],
[
4.773886491358976,
2.7562046502558157,
-3.375647510748329
],
[
3.1825909942393174,
4.2195062890420956e-... | [
[
6.365181988478636,
0,
-2.250431674331105
],
[
-3.1825909942393187,
5.5124093005116315,
-2.2504316728344476
],
[
0,
0,
6.75129502
]
] | [
62,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.595085 | 0 | 0 | 204 | 204 | [
"Fe",
"P",
"Sm"
] |
mp-30818 | mp-30818 | Li2AlPt | # generated using pymatgen
data_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28047656
_cell_length_b 4.28047656
_cell_length_c 4.28047656
_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_Li2AlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05350800
_cell_length_b 6.05350800
_cell_length_c 6.05350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.707001441263826,
2.621245856985956,
6.42071484
],
[
2.4713342941758834,
1.7474972379906377,
4.28047656
],
[
0,
0,
0
],
[
1.2356671470879421,
0.8737486189953186,
2.140238280000001
]
] | [
[
3.7070014412638255,
0,
2.1402382799999997
],
[
1.2356671470879428,
3.4949944759812746,
2.1402382799999997
],
[
0,
0,
4.28047656
]
] | [
3,
3,
13,
78
] | [
1,
1,
1
] | -0.703323 | 0 | 0 | 216 | 216 | [
"Li",
"Al",
"Pt"
] |
mp-1225166 | mp-1225166 | Fe4Te3S | # generated using pymatgen
data_Fe4Te3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68155100
_cell_length_b 3.68155100
_cell_length_c 12.82812400
_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_Fe4Te3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68155100
_cell_length_b 3.68155100
_cell_length_c 12.82812400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8407755,
0,
0.03853568449600012
],
[
1.8407755,
0,
6.239253154252
],
[
-1.1271499120119342e-16,
1.8407755,
0.03853568449600012
],
[
-1.1271499120119342e-16,
1.8407755,
6.239253154252
],
[
1.8407754999999997,
1.8407755,
11.052891232136
... | [
[
3.681551,
0,
2.2542998240238684e-16
],
[
-2.2542998240238684e-16,
3.681551,
2.2542998240238684e-16
],
[
0,
0,
12.828124
]
] | [
26,
26,
26,
26,
52,
52,
52,
16
] | [
1,
1,
1
] | -0.379379 | 0 | 0.069978 | 99 | 99 | [
"Fe",
"S",
"Te"
] |
mp-2784 | mp-2784 | Na2Te | # generated using pymatgen
data_Na2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18352546
_cell_length_b 5.18352546
_cell_length_c 5.18352546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Na2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33061201
_cell_length_b 7.33061201
_cell_length_c 7.33061201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.4963549098411393,
1.0580827038104546,
2.591762729999999
],
[
4.489064729523417,
3.1742481114313637,
7.7752881899999995
],
[
0,
0,
0
]
] | [
[
4.489064729523418,
0,
2.5917627300000006
],
[
1.4963549098411393,
4.232330815241818,
2.59176273
],
[
0,
0,
5.183525459999999
]
] | [
11,
11,
52
] | [
1,
1,
1
] | -1.069589 | 2.2825 | 0 | 225 | 225 | [
"Na",
"Te"
] |
mp-8761 | mp-8761 | NdCoC2 | # generated using pymatgen
data_NdCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79772498
_cell_length_b 3.79772498
_cell_length_c 7.40485963
_cell_angle_alpha 81.78517344
_cell_angle_beta 81.78517344
_cell_angle_gamma 90.02871833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36944800
_cell_length_b 5.37214000
_cell_length_c 7.40485963
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.66099600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4926845929358032,
0.28676915234264494,
2.800580585269932
],
[
0.21212335181782643,
3.4980117061096334,
6.503010400269932
],
[
1.3667829575075556,
1.9424963968161413,
1.4233787752051132
],
[
1.9128681367509857,
1.407950068709684,
5.1258085902051125
],... | [
[
3.758757622864642,
0,
-0.5426381448746002
],
[
-0.08026195760461703,
3.757900595492719,
-0.5426381448746002
],
[
0,
0,
7.40485963
]
] | [
60,
60,
27,
27,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.268732 | 0 | 0 | 9 | 9 | [
"C",
"Co",
"Nd"
] |
mp-1187305 | mp-1187305 | Tb3Sc | # generated using pymatgen
data_Tb3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93038200
_cell_length_b 4.93038200
_cell_length_c 4.93038200
_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_Tb3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93038200
_cell_length_b 4.93038200
_cell_length_c 4.93038200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.5094941337184313e-16,
2.465191,
2.465191
],
[
2.465191,
0,
2.465191
],
[
2.465191,
2.465191,
3.0189882674368626e-16
],
[
0,
0,
0
]
] | [
[
4.930382,
0,
3.0189882674368626e-16
],
[
-3.0189882674368626e-16,
4.930382,
3.0189882674368626e-16
],
[
0,
0,
4.930382
]
] | [
65,
65,
65,
21
] | [
1,
1,
1
] | 0.038718 | 0 | 0.038718 | 221 | 221 | [
"Sc",
"Tb"
] |
mp-10408 | mp-10408 | K2CN2 | # generated using pymatgen
data_K2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09726656
_cell_length_b 4.09726656
_cell_length_c 5.91792972
_cell_angle_alpha 76.25820959
_cell_angle_beta 76.25820959
_cell_angle_gamma 89.51484818
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81889001
_cell_length_b 5.76982601
_cell_length_c 5.91792972
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54386728
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5509436496044966,
2.684075779422509,
5.504906868607131
],
[
1.226743439045749,
1.2907664004332946,
2.3596072483315145
],
[
0,
0,
0
],
[
3.2020053532108346,
3.369115980067577,
2.871718745172325
],
[
0.5756817354394109,
0.6057261997882258,
... | [
[
3.9799868793870394,
0,
0.9732921984693228
],
[
-0.20229979073679374,
3.9748421798558033,
0.9732921984693228
],
[
0,
0,
5.91792972
]
] | [
19,
19,
6,
7,
7
] | [
1,
1,
1
] | -0.617203 | 3.1433 | 0 | 12 | 12 | [
"K",
"C",
"N"
] |
mp-1206134 | mp-1206134 | Ba2CdOsO6 | # generated using pymatgen
data_Ba2CdOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97198487
_cell_length_b 5.97198487
_cell_length_c 5.97198487
_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_Ba2CdOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44566200
_cell_length_b 8.44566200
_cell_length_c 8.44566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.171890608436307,
3.657078920780332,
8.957977305
],
[
1.7239635361454355,
1.2190263069267768,
2.985992435
],
[
3.44792707229087,
2.438052613853554,
5.97198487
],
[
0,
0,
0
],
[
2.5181452662686263,
3.752962653977964,
4.36155554201632
],... | [
[
5.171890608436307,
0,
2.985992435
],
[
1.723963536145436,
4.876105227707109,
2.985992435
],
[
0,
0,
5.971984869999999
]
] | [
56,
56,
48,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.22686 | 0 | 0 | 225 | 225 | [
"Ba",
"Cd",
"O",
"Os"
] |
mp-12559 | mp-12559 | MnAsPd2 | # generated using pymatgen
data_MnAsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45432583
_cell_length_b 4.45432583
_cell_length_c 4.45432583
_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_MnAsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29936800
_cell_length_b 6.29936800
_cell_length_c 6.29936800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.571706217008803,
1.8184709052665278,
4.454325829999999
],
[
0,
0,
0
],
[
1.2858531085044016,
0.9092354526332637,
2.2271629149999987
],
[
3.8575593255132046,
2.727706357899791,
6.681488745
]
] | [
[
3.8575593255132046,
0,
2.2271629150000005
],
[
1.2858531085044016,
3.6369418105330547,
2.227162915
],
[
0,
0,
4.454325829999999
]
] | [
25,
33,
46,
46
] | [
1,
1,
1
] | -0.241132 | 0 | 0.064605 | 225 | 225 | [
"Mn",
"As",
"Pd"
] |
mp-759844 | mp-759844 | Li6MnF8 | # generated using pymatgen
data_Li6MnF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95988769
_cell_length_b 5.95988769
_cell_length_c 5.95988769
_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_Li6MnF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42855400
_cell_length_b 8.42855400
_cell_length_c 8.42855400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.146973605654324e-16,
3.2441312576006296e-16,
2.979943845
],
[
2.580707071621078,
1.6220656288003148e-16,
4.4699157675
],
[
3.440942762161437,
2.4331139607991217,
2.979943845
],
[
0.8602356905403594,
2.4331139607991217,
4.4699157675
],
[
2.58070... | [
[
5.161414143242156,
0,
2.9799438450000006
],
[
1.7204713810807188,
4.866227921598243,
2.9799438450000006
],
[
0,
0,
5.95988769
]
] | [
3,
3,
3,
3,
3,
3,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.057411 | 4.5332 | 0.06901 | 225 | 225 | [
"F",
"Li",
"Mn"
] |
mp-20343 | mp-20343 | NaAuO2 | # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97282382
_cell_length_b 5.97282382
_cell_length_c 5.98051300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.10892251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77964000
_cell_length_b 11.33193801
_cell_length_c 5.98051300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8898200011136639,
2.4093853270925965,
4.4853847500000015
],
[
-7.77976055109072e-16,
3.2565836763656946,
1.4951282500000005
],
[
-4.267092787577568e-16,
0.03739539542282563,
1.49512825
],
[
1.8898200011136632,
5.628573608035466,
4.4853847500000015
],... | [
[
3.7796400022273287,
0,
1.0706848725862613e-15
],
[
-1.8898200011136654,
5.66596900345829,
3.6572997865170333e-16
],
[
0,
0,
5.980513
]
] | [
11,
11,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.086143 | 1.1842 | 0.026323 | 63 | 63 | [
"Na",
"Au",
"O"
] |
mp-504687 | mp-504687 | USnTe | # generated using pymatgen
data_USnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28136200
_cell_length_b 4.28136200
_cell_length_c 9.02997300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_USnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28136200
_cell_length_b 4.28136200
_cell_length_c 9.02997300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
2.140681,
0,
2.5466420154330005
],
[
-1.3107890673227776e-16,
2.140681,
6.483330984567001
],
[
2.140681,
2.140681,
2.621578134645555e-16
],
[
0,
0,
0
],
[
2.140681,
0,
5.754747613062
],
[
-1.3107890673227776e-16,
2.140681,
... | [
[
4.281362,
0,
2.621578134645555e-16
],
[
-2.621578134645555e-16,
4.281362,
2.621578134645555e-16
],
[
0,
0,
9.029973
]
] | [
92,
92,
50,
50,
52,
52
] | [
1,
1,
1
] | -0.570339 | 0 | 0 | 129 | 129 | [
"U",
"Sn",
"Te"
] |
mp-556584 | mp-556584 | Pm2O3 | # generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46748729
_cell_length_b 7.46748729
_cell_length_c 8.97328184
_cell_angle_alpha 80.02914984
_cell_angle_beta 80.02914984
_cell_angle_gamma 28.33184862
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pm2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48081800
_cell_length_b 3.65504800
_cell_length_c 8.97328184
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.28691262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8275239995924608,
6.6649391477353594,
0.4645558869890077
],
[
-2.1686950324814724e-15,
5.217451129041209,
3.634906939672249
],
[
-5.216075222957129e-16,
0.45908645809063664,
7.215752007117022
],
[
1.8275239995924624,
2.7419662154263684,
0.7499295520255... | [
[
3.6550479991849256,
0,
2.2380714164658784e-16
],
[
-1.8275239995924646,
7.124025605825999,
-1.292973945893972
],
[
0,
0,
8.97328184
]
] | [
61,
61,
61,
61,
61,
61,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.805339 | 3.7268 | 0.030762 | 12 | 12 | [
"O",
"Pm"
] |
mp-1229079 | mp-1229079 | AgSbWO7 | # generated using pymatgen
data_AgSbWO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38045411
_cell_length_b 7.38045411
_cell_length_c 7.38045411
_cell_angle_alpha 120.93272627
_cell_angle_beta 119.62805207
_cell_angle_gamma 89.51877902
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AgSbWO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27616000
_cell_length_b 7.42190800
_cell_length_c 10.48127801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1142424522698247,
6.0570938324073476,
7.338883798280741
],
[
5.27961382958786,
6.057093832407347,
9.132218721384584
],
[
0,
0,
0
],
[
7.387863980770984,
3.0285469162036738,
9.10122527298778
],
[
4.222492603452948,
3.0285469162036738,
3.... | [
[
6.330742754636072,
0,
3.586669846207687
],
[
2.1142424522698247,
6.0570938324073476,
3.6486567430012973
],
[
0,
0,
7.380454110558888
]
] | [
47,
47,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.509725 | 0 | 0.079148 | 74 | 74 | [
"Ag",
"O",
"Sb",
"W"
] |
mp-1226807 | mp-1226807 | Ce2ThO6 | # generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76126619
_cell_length_b 6.76126619
_cell_length_c 6.76126619
_cell_angle_alpha 146.41805602
_cell_angle_beta 131.80179978
_cell_angle_gamma 60.02305519
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90640200
_cell_length_b 5.52146800
_cell_length_c 11.70949600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0172870879286962,
1.6605080512612216,
3.3713371608955964
],
[
2.042278161154583,
3.3335912445492952,
0.006939500691489751
],
[
0,
0,
0
],
[
1.6969686980107621,
1.2697097931654575,
-1.137432269958743
],
[
2.7160705073455644,
2.89441015247571... | [
[
3.739852659743858,
0,
-1.1284851206308115
],
[
-0.6802874106605793,
4.994099295810518,
-2.254504407782102
],
[
0,
0,
6.76126619
]
] | [
58,
58,
90,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.069349 | 1.9921 | 0.005557 | 71 | 71 | [
"Ce",
"O",
"Th"
] |
mp-19313 | mp-19313 | Zn(FeO2)2 | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03777886
_cell_length_b 6.03617826
_cell_length_c 6.03777883
_cell_angle_alpha 119.99128166
_cell_angle_beta 89.96882239
_cell_angle_gamma 60.00872244
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53792985
_cell_length_b 8.53792985
_cell_length_c 8.53792985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7428087433937178,
0.6161687792166518,
0.0008096219705819863
],
[
1.7437754074838656,
4.313181454516574,
0.0024758469919385906
],
[
0,
0,
3.018889415
],
[
-0.8706793736292486,
2.4646751168666134,
1.5102895652807289
],
[
1.7432920754387922,
2... | [
[
5.227942898136082,
0,
-3.017293661598938
],
[
-1.7413587472584977,
4.929350233733228,
-3.017199699438543
],
[
0,
0,
6.03777883
]
] | [
30,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.74503 | 1.6943 | 0 | 227 | 227 | [
"Fe",
"O",
"Zn"
] |
mp-1244816 | mp-1244816 | Sr2YTlNi2O7 | # generated using pymatgen
data_Sr2YTlNi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85770100
_cell_length_b 3.85766600
_cell_length_c 12.05840700
_cell_angle_alpha 90.00003386
_cell_angle_beta 90.00004396
_cell_angle_gamma 90.00579243
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2YTlNi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85768350
_cell_length_b 3.85768350
_cell_length_c 12.05840700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.929028000951352,
1.928850490142429,
9.515565967036261
],
[
1.9290241432853519,
1.9288504901424288,
2.54302122901698
],
[
1.9290357158933504,
1.9288466324414486,
6.029166984761781
],
[
3.8576544270013264,
3.725214549350248e-26,
0.00008668860119275744
... | [
[
3.8576659999993264,
0,
0.0000022797590320345338
],
[
0.0003900019033779081,
3.857700980284858,
-0.0000029598085130256413
],
[
0,
0,
12.058407
]
] | [
38,
38,
39,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.241777 | 0 | 0.076097 | 123 | 123 | [
"Ni",
"O",
"Sr",
"Tl",
"Y"
] |
mp-1215412 | mp-1215412 | Zr2(ZnGa)3 | # generated using pymatgen
data_Zr2(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04267600
_cell_length_b 4.08240500
_cell_length_c 8.23494500
_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_Zr2(ZnGa)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04267600
_cell_length_b 4.08240500
_cell_length_c 8.23494500
_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,
6.21232721877
],
[
0,
0,
2.02261778123
],
[
2.021338,
0,
4.1174725
],
[
-1.2498760540182876e-16,
2.0412025,
1.2498760540182876e-16
],
[
-1.2498760540182876e-16,
2.0412025,
4.1174725
],
[
2.021338,
2.0412025,
6.120836... | [
[
4.042676,
0,
2.475425111694913e-16
],
[
-2.499752108036575e-16,
4.082405,
2.499752108036575e-16
],
[
0,
0,
8.234945
]
] | [
40,
40,
30,
30,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.473563 | 0 | 0 | 47 | 47 | [
"Ga",
"Zn",
"Zr"
] |
mp-1206164 | mp-1206164 | Tm3Ga5Ni | # generated using pymatgen
data_Tm3Ga5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82831453
_cell_length_b 6.82831453
_cell_length_c 4.17339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000513
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm3Ga5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82831453
_cell_length_b 6.82831453
_cell_length_c 4.17339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.173390000000001,
2.417785056220423,
1.3959091416879714
],
[
4.17339,
6.930877481601605e-16,
4.036496679578731
],
[
4.173390000000002,
3.4957084861020475,
-2.0182480267997303
],
[
2.086695000000002,
4.524378428269668,
2.6121516435999124
],
[
2.0... | [
[
4.17339,
0,
2.5554643525467865e-16
],
[
2.2640216277442457e-15,
5.91349354232247,
-3.4141567355330293
],
[
0,
0,
6.82831453
]
] | [
69,
69,
69,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.665187 | 0 | 0 | 189 | 189 | [
"Ga",
"Ni",
"Tm"
] |
mp-4784 | mp-4784 | CaPtO3 | # generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24947991
_cell_length_b 5.24947991
_cell_length_c 7.44393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.62209847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19010200
_cell_length_b 10.00257000
_cell_length_c 7.44393600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7399591046967463e-16,
2.510314984348419,
1.8609840000000004
],
[
1.595050999510573,
2.4909700139749047,
5.582952000000001
],
[
0,
0,
0
],
[
0,
0,
3.721968
],
[
1.595050999510573,
1.2825795378200164,
3.3770606693760015
],
[
-3.9... | [
[
3.190101999021146,
0,
9.03682348145944e-16
],
[
-1.595050999510573,
5.001284998323324,
3.2143793844849177e-16
],
[
0,
0,
7.443936
]
] | [
20,
20,
78,
78,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.991547 | 1.3668 | 0.010547 | 63 | 63 | [
"Ca",
"Pt",
"O"
] |
mp-634326 | mp-634326 | GaHO2 | # generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01672100
_cell_length_b 4.56777000
_cell_length_c 9.92279100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01672100
_cell_length_b 4.56777000
_cell_length_c 9.92279100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0.7541802499999999,
2.0495538312300003,
3.5229678710580004
],
[
0.75418025,
0.23433116877000001,
8.484363371058
],
[
2.26254075,
2.5182161687700004,
6.399823128942001
],
[
2.2625407499999994,
4.3334388312300005,
1.4384276289420006
],
[
0.75418025... | [
[
3.016721,
0,
1.8472088582853012e-16
],
[
-2.796952454870653e-16,
4.56777,
2.796952454870653e-16
],
[
0,
0,
9.922791
]
] | [
31,
31,
31,
31,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.899201 | 3.2571 | 0 | 62 | 62 | [
"Ga",
"H",
"O"
] |
mp-1025205 | mp-1025205 | Y2Re2Si2C | # generated using pymatgen
data_Y2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82986460
_cell_length_b 5.82986460
_cell_length_c 6.94952709
_cell_angle_alpha 55.11521024
_cell_angle_beta 55.11521024
_cell_angle_gamma 40.20865521
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94928199
_cell_length_b 4.00780600
_cell_length_c 6.94952709
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.51996532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8700829661919878,
4.511786476752061,
3.89757153231446
],
[
2.3935409753094334,
0.8289267609032415,
5.241222926318024
],
[
3.4730204378398017,
1.72095404870938,
2.1975371391727334
],
[
1.7906035036616188,
3.6197591889459213,
6.9412573194597496
],
[
... | [
[
3.7772779735087263,
0,
1.339656680033103
],
[
1.486345967992695,
5.340713237655303,
1.8041283299417572
],
[
0,
0,
5.995009448657623
]
] | [
39,
39,
75,
75,
14,
14,
6
] | [
1,
1,
1
] | -0.604078 | 0 | 0 | 12 | 12 | [
"Y",
"Re",
"Si",
"C"
] |
mp-803 | mp-803 | DyAl2 | # generated using pymatgen
data_DyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56212033
_cell_length_b 5.56212033
_cell_length_c 5.56212033
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86602601
_cell_length_b 7.86602601
_cell_length_c 7.86602601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
4.816937504685884,
3.4060891741151966,
8.343180494999999
],
[
4.816937504685885,
1.7030445870575988,
5.562120329999999
],
[
2.408468752342942,
1.7030445870575983,
6.952650412499999
],
[
2.4084687523429427,
1.7030445870575994,
... | [
[
4.816937504685885,
0,
2.7810601649999995
],
[
1.605645834895294,
4.5414522321535955,
2.781060165
],
[
0,
0,
5.562120329999999
]
] | [
66,
66,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.516829 | 0 | 0 | 227 | 227 | [
"Dy",
"Al"
] |
mp-1221415 | mp-1221415 | Na(Ti3Se4)2 | # generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84664550
_cell_length_b 9.84664550
_cell_length_c 3.59549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.797749,
0,
1.1008037792601776e-16
],
[
0.8996619140620028,
7.4331524710433845,
-0.7104457553733173
],
[
0.8996619140620015,
4.195605482764195,
-1.1587534884831499
],
[
0.899661914062002,
5.426132913749292,
1.8691982437054542
],
[
2.695836085938... | [
[
3.595498,
0,
2.2016075585203552e-16
],
[
3.264791066957166e-15,
8.527445433778436,
-4.923323250075507
],
[
0,
0,
9.846645500000001
]
] | [
11,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.427484 | 0 | 0.005471 | 147 | 147 | [
"Na",
"Se",
"Ti"
] |
mp-1084809 | mp-1084809 | PrCdCu | # generated using pymatgen
data_PrCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66420009
_cell_length_b 7.66420009
_cell_length_c 4.05772500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000075
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66420009
_cell_length_b 7.66420009
_cell_length_c 4.05772500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.028862500000001,
3.9006160261890845,
2.25202178080423
],
[
2.0288625000000025,
6.637391927464908,
-0.6719433276073116
],
[
2.0288625000000007,
2.7367759012758235,
-1.5800782794304018
],
[
4.0577250000000005,
1.6399070609106816,
0.9468008116845285
],
... | [
[
4.057725,
0,
2.4846399665350967e-16
],
[
2.541171097600256e-15,
6.637391927464908,
-3.8320999581167414
],
[
0,
0,
7.66420009
]
] | [
59,
59,
59,
48,
48,
48,
29,
29,
29
] | [
1,
1,
1
] | -0.256648 | 0 | 0.010402 | 189 | 189 | [
"Cd",
"Cu",
"Pr"
] |
mp-3453 | mp-3453 | Er(MnGe)6 | # generated using pymatgen
data_Er(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17223700
_cell_length_b 5.17223620
_cell_length_c 8.13901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17223660
_cell_length_b 5.17223660
_cell_length_c 8.13901200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2930595748216227,
2.2396441306610244,
6.0999534626520004
],
[
2.586118349643262,
4.7942363150691464e-17,
6.0999534626520004
],
[
-1.2930587748216384,
2.2396441306610235,
6.099953462652
],
[
1.2930595748216227,
2.239644130661024... | [
[
5.172236699286524,
0,
1.4651754103825097e-15
],
[
-2.586117549643278,
4.479288261322048,
3.1670812533820347e-16
],
[
0,
0,
8.139012
]
] | [
68,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.323516 | 0 | 0 | 191 | 191 | [
"Er",
"Ge",
"Mn"
] |
mp-867813 | mp-867813 | LiLa2Os | # generated using pymatgen
data_LiLa2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14164918
_cell_length_b 5.14164918
_cell_length_c 5.14164918
_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_LiLa2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27139000
_cell_length_b 7.27139000
_cell_length_c 7.27139000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.968532538151617,
2.0990694878999228,
5.14164918
],
[
4.452798807227426,
3.148604231849884,
7.712473769999999
],
[
1.4842662690758084,
1.0495347439499605,
2.570824589999999
],
[
0,
0,
0
]
] | [
[
4.452798807227427,
0,
2.57082459
],
[
1.4842662690758082,
4.1981389757998455,
2.57082459
],
[
0,
0,
5.141649179999999
]
] | [
3,
57,
57,
76
] | [
1,
1,
1
] | -0.055609 | 0 | 0.045741 | 225 | 225 | [
"La",
"Li",
"Os"
] |
mp-621112 | mp-621112 | Cs5Nb2S4Cl9 | # generated using pymatgen
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51399825
_cell_length_b 10.51399825
_cell_length_c 10.51399825
_cell_angle_alpha 138.81870434
_cell_angle_beta 120.05458792
_cell_angle_gamma 75.31795779
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Cs5Nb2S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39531200
_cell_length_b 10.50532200
_cell_length_c 16.64704800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.2283121002863775,
4.9403645097031905,
3.26949167352464
],
[
2.0969615344805366,
1.0264277937578639,
5.581641892323579
],
[
5.937007640792083,
4.44210273061551,
5.288986219817927
],
[
3.7228262473560525,
3.9438409515278288,
-0.604668680127027
],
[
... | [
[
6.922876933941735,
0,
-2.6008488037617608
],
[
-1.9717385862993047,
8.88420546123102,
-5.248326452840626
],
[
0,
0,
10.51399825
]
] | [
55,
55,
55,
55,
55,
41,
41,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.88488 | 1.8828 | 0 | 71 | 71 | [
"Cl",
"Cs",
"Nb",
"S"
] |
mp-1188355 | mp-1188355 | Zr5Sb3P | # generated using pymatgen
data_Zr5Sb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54587042
_cell_length_b 8.54587042
_cell_length_c 6.05415400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sb3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54587042
_cell_length_b 8.54587042
_cell_length_c 6.05415400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.0541540000000005,
2.466980213180395,
4.272935349504449
],
[
6.054154000000001,
4.933960426360789,
2.7900889582884596e-7
],
[
3.0270770000000016,
4.933960426360789,
2.7900889538475675e-7
],
[
3.0270770000000007,
2.466980213180395,
4.272935349504448
],... | [
[
6.054154,
0,
3.707100158822572e-16
],
[
2.8335009675163778e-15,
7.400940639541185,
-4.272934791486657
],
[
0,
0,
8.54587042
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
15,
15
] | [
1,
1,
1
] | -0.96257 | 0 | 0 | 193 | 193 | [
"P",
"Sb",
"Zr"
] |
mp-20524 | mp-20524 | Sc2VB2Ir5 | # generated using pymatgen
data_Sc2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 3.14290000
_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_Sc2VB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33016800
_cell_length_b 9.33016800
_cell_length_c 3.14290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1428999999999996,
7.691949112056,
3.026865112056001
],
[
3.1429,
1.638218887944,
6.303302887944001
],
[
3.1429,
3.0268651120560004,
1.6382188879440003
],
[
3.1428999999999996,
6.303302887944,
7.691949112056
],
[
3.1428999999999996,
4.665084... | [
[
3.1429,
0,
1.9244712125201083e-16
],
[
-5.713080188353531e-16,
9.330168,
5.713080188353531e-16
],
[
0,
0,
9.330168
]
] | [
21,
21,
21,
21,
23,
23,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.767007 | 0 | 0.02784 | 127 | 127 | [
"B",
"Ir",
"Sc",
"V"
] |
mp-25247 | mp-25247 | FeMoClO4 | # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60218814
_cell_length_b 6.77966775
_cell_length_c 6.78393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.36821572
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60218814
_cell_length_b 6.78393500
_cell_length_c 6.77966775
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.36821572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.458709158697807,
1.757974962544705,
1.6959837500000001
],
[
3.981596788797237,
5.019759832808374,
5.087951250000001
],
[
-0.039765197893570275,
1.6928138202221805,
5.08795125
],
[
5.480071145388615,
5.084920975130899,
1.6959837500000006
],
[
3.... | [
[
5.60218814,
0,
3.430350886936132e-16
],
[
-0.16188219250495584,
6.777734795353079,
4.151349204660019e-16
],
[
0,
0,
6.783935
]
] | [
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.745763 | 1.5822 | 0.018071 | 11 | 11 | [
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1226475 | mp-1226475 | CeUN2 | # generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48743800
_cell_length_b 3.48743800
_cell_length_c 4.93138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48743800
_cell_length_b 3.48743800
_cell_length_c 4.93138700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.743719,
1.743719,
2.4656935
],
[
0,
0,
0
],
[
0,
0,
2.4656935
],
[
1.743719,
1.743719,
2.1354398919624236e-16
]
] | [
[
3.487438,
0,
2.1354398919624236e-16
],
[
-2.1354398919624236e-16,
3.487438,
2.1354398919624236e-16
],
[
0,
0,
4.931387
]
] | [
58,
92,
7,
7
] | [
1,
1,
1
] | -1.555944 | 0 | 0.054907 | 123 | 123 | [
"Ce",
"N",
"U"
] |
mp-560259 | mp-560259 | NaVCdO4 | # generated using pymatgen
data_NaVCdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68292250
_cell_length_b 5.68292250
_cell_length_c 6.87477300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.68339147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaVCdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21659600
_cell_length_b 9.51506000
_cell_length_c 6.87477300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7000964647715813,
2.6021507378113298,
3.4373864999999997
],
[
1.7000964647715813,
2.6021507378113298,
3.479786424713737e-16
],
[
-1.1688048192720826,
4.476526752970111,
5.156079750000001
],
[
4.568997748815245,
0.7277747226525486,
1.7186932499999996
... | [
[
5.6829225,
0,
3.479786424713737e-16
],
[
-2.2827295704568376,
5.2043014756226595,
3.479786424713737e-16
],
[
0,
0,
6.874773
]
] | [
11,
11,
23,
23,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.080976 | 2.7104 | 0.048491 | 63 | 63 | [
"Cd",
"Na",
"O",
"V"
] |
mp-1209315 | mp-1209315 | Rb3DyV2O8 | # generated using pymatgen
data_Rb3DyV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08471632
_cell_length_b 6.08471632
_cell_length_c 7.88796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3DyV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08471632
_cell_length_b 6.08471632
_cell_length_c 7.88796700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-6.275588197260778e-16,
3.513012666889541,
5.451736840182001
],
[
3.042357999971408,
1.7565063334447706,
2.436230159818
],
[
0,
0,
0
],
[
0,
0,
3.9439835
],
[
-6.275588197260778e-16,
3.513012666889541,
1.9902839454730004
],
[
3.04... | [
[
6.084715999942814,
0,
1.7236597589408518e-15
],
[
-3.0423579999714074,
5.269519000334312,
3.7258141825038315e-16
],
[
0,
0,
7.887967
]
] | [
37,
37,
37,
66,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.718324 | 3.392 | 0 | 164 | 164 | [
"Dy",
"O",
"Rb",
"V"
] |
mp-1183083 | mp-1183083 | Ac3Y | # generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75176240
_cell_length_b 6.75176240
_cell_length_c 6.75176240
_cell_angle_alpha 131.76859954
_cell_angle_beta 131.76859954
_cell_angle_gamma 70.59474519
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51727800
_cell_length_b 5.51727800
_cell_length_c 11.02109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.524527465588868,
1.2333993606843772,
1.1216285514517963
],
[
0.5020975914743215,
3.7001980820531313,
1.1216285512670499
],
[
2.0133125285315945,
2.4667987213687543,
-2.254252648640576
],
[
0,
0,
0
]
] | [
[
5.03574240264614,
0,
-2.2542526484558305
],
[
-1.0091173455829512,
4.933597442737508,
-2.2542526488253234
],
[
0,
0,
6.7517624
]
] | [
89,
89,
89,
39
] | [
1,
1,
1
] | 0.057438 | 0 | 0.057438 | 139 | 139 | [
"Ac",
"Y"
] |
mp-755552 | mp-755552 | LiYS2 | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92365900
_cell_length_b 3.92365900
_cell_length_c 5.32056500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92365900
_cell_length_b 3.92365900
_cell_length_c 5.32056500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.9618294999999997,
1.9618295,
2.6602825000000005
],
[
0,
0,
0
],
[
1.9618294999999997,
1.9618295,
2.402548217647852e-16
],
[
0,
0,
2.6602825
]
] | [
[
3.923659,
0,
2.402548217647852e-16
],
[
-2.402548217647852e-16,
3.923659,
2.402548217647852e-16
],
[
0,
0,
5.320565
]
] | [
3,
39,
16,
16
] | [
1,
1,
1
] | -2.023575 | 0.3793 | 0.077335 | 123 | 123 | [
"Li",
"Y",
"S"
] |
mp-1079896 | mp-1079896 | Ca2H6Ru | # generated using pymatgen
data_Ca2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10424606
_cell_length_b 5.10424606
_cell_length_c 5.10424606
_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_Ca2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21849400
_cell_length_b 7.21849400
_cell_length_c 7.21849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4734689183755432,
1.0418998640509545,
2.5521230300000006
],
[
4.4204067551266295,
3.1256995921528636,
7.65636909
],
[
4.493296315580831,
3.1772402946277363,
5.104246060000001
],
[
2.1737585973362137,
3.1772402946277363,
6.4434317860240204
],
[
... | [
[
4.42040675512663,
0,
2.5521230299999997
],
[
1.4734689183755427,
4.167599456203818,
2.5521230299999997
],
[
0,
0,
5.10424606
]
] | [
20,
20,
1,
1,
1,
1,
1,
1,
44
] | [
1,
1,
1
] | -0.721157 | 2.5372 | 0 | 225 | 225 | [
"Ca",
"H",
"Ru"
] |
mp-1186362 | mp-1186362 | NpCo3 | # generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21481271
_cell_length_b 5.21952391
_cell_length_c 4.36855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.06302057
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21716831
_cell_length_b 5.21716831
_cell_length_c 4.36855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0921377500000007,
1.5057890159609502,
2.6094502599516787
],
[
3.276413250000002,
3.0115780319219003,
0.004692728177716228
],
[
3.276413250000001,
0.732965390354232,
1.270382819426283
],
[
3.2764132500000005,
0.7328298693427955,
3.9469112971201237
],
... | [
[
4.368551,
0,
2.6749659995309845e-16
],
[
1.729505008108832e-15,
4.517367047882851,
-2.600080448034376
],
[
0,
0,
5.21481271
]
] | [
93,
93,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | 0.022887 | 0 | 0.07755 | 194 | 194 | [
"Co",
"Np"
] |
mp-776095 | mp-776095 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54696400
_cell_length_b 5.45334602
_cell_length_c 7.53652180
_cell_angle_alpha 86.42265089
_cell_angle_beta 89.95481883
_cell_angle_gamma 89.89016460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54696400
_cell_length_b 5.45334602
_cell_length_c 7.53652180
_cell_angle_alpha 86.42265089
_cell_angle_beta 89.95481883
_cell_angle_gamma 89.89016460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2877491589357772,
2.662644731970855,
0.1723252123193591
],
[
2.399619375673036,
4.582773126652243,
5.278698693868126
],
[
2.2538730964137055,
0.9077896843408062,
2.5985328662928584
],
[
4.514984956855892,
1.7621265088584153,
5.156099906358145
],
[
... | [
[
4.546962586287236,
0,
0.003585554362340414
],
[
0.010185682291682758,
5.442710500274634,
0.34026677170471964
],
[
0,
0,
7.5365218
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.937364 | 0 | 0.062215 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-754294 | mp-754294 | Li2VCo3O8 | # generated using pymatgen
data_Li2VCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69089062
_cell_length_b 5.69089062
_cell_length_c 5.69089127
_cell_angle_alpha 61.07587008
_cell_angle_beta 61.07587008
_cell_angle_gamma 61.07586544
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2VCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78318237
_cell_length_b 5.78318237
_cell_length_c 13.82535886
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.779535525804624,
4.1205706731033676,
9.796865855153225
],
[
0.8252252275695879,
0.5883515822761376,
1.3988357401197933
],
[
3.302380376687106,
2.3544611276897527,
5.597850797636509
],
[
2.490507070332059,
6.128187442588481e-17,
4.221648216318254
],
... | [
[
4.981014140664118,
0,
2.7524051626365083
],
[
1.6237466127100937,
4.7089222553795045,
2.7524051626365083
],
[
0,
0,
5.69089127
]
] | [
3,
3,
23,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.803732 | 0.2413 | 0.020204 | 166 | 166 | [
"Co",
"Li",
"O",
"V"
] |
mp-19215 | mp-19215 | CaCrO4 | # generated using pymatgen
data_CaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08409919
_cell_length_b 6.08409919
_cell_length_c 6.08409919
_cell_angle_alpha 105.69545123
_cell_angle_beta 105.69545123
_cell_angle_gamma 117.31950056
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34880600
_cell_length_b 7.34880600
_cell_length_c 6.32891400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5521927640298054,
1.1989008361302236,
1.3961546479875027
],
[
0,
0,
0
],
[
1.2471427655907348,
2.3978016722604476,
-1.645894946983042
],
[
-1.0579072328483354,
3.5967025083906714,
1.3961546480464124
],
[
-0.854794363883285,
1.96522865937797... | [
[
5.857242762468877,
0,
-1.6458949470419502
],
[
-3.3629572312874063,
4.795603344520895,
-1.6458949469241353
],
[
0,
0,
6.084099189999999
]
] | [
20,
20,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.432014 | 2.3714 | 0 | 141 | 141 | [
"Ca",
"Cr",
"O"
] |
mp-1223639 | mp-1223639 | K2MgCuF6 | # generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777300
_cell_length_b 4.06777300
_cell_length_c 8.12882200
_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_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777300
_cell_length_b 4.06777300
_cell_length_c 8.12882200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0338865,
2.0338865,
2.021946926636
],
[
2.0338865,
2.0338865,
6.106875073364
],
[
0,
0,
4.064411
],
[
0,
0,
0
],
[
0,
0,
2.0448458182099998
],
[
0,
0,
6.08397618179
],
[
-1.2453962960270065e-16,
2.0338865,
... | [
[
4.067773,
0,
2.490792592054013e-16
],
[
-2.490792592054013e-16,
4.067773,
2.490792592054013e-16
],
[
0,
0,
8.128822
]
] | [
19,
19,
12,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.946168 | 0 | 0.007694 | 123 | 123 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-30898 | mp-30898 | Ce2B2Ir5 | # generated using pymatgen
data_Ce2B2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05070167
_cell_length_b 11.05070167
_cell_length_c 11.05070159
_cell_angle_alpha 28.86666069
_cell_angle_beta 28.86666069
_cell_angle_gamma 28.86666298
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2B2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50884777
_cell_length_b 5.50884777
_cell_length_c 31.74932838
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1907295182865574,
0.7178423941384167,
6.4242906383984755
],
[
7.424469122397167,
4.475910446645806,
4.305381202490884
],
[
6.635037090017852,
3.9999939841496226,
7.372607591066717
],
[
0.40129748590724174,
0.24192593164223228,
9.491517026974305
],
... | [
[
5.334979132353793,
0,
1.3730983197325959
],
[
2.4907874759506154,
4.717836378288038,
1.3730983197325959
],
[
0,
0,
11.05070159
]
] | [
58,
58,
58,
58,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.758975 | 0 | 0 | 166 | 166 | [
"B",
"Ce",
"Ir"
] |
mp-863684 | mp-863684 | Pm2GeAu | # generated using pymatgen
data_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21733930
_cell_length_b 5.21733930
_cell_length_c 5.21733930
_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_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37843200
_cell_length_b 7.37843200
_cell_length_c 7.37843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.518348373962921,
3.1949547749923917,
7.8260089499999985
],
[
1.5061161246543087,
1.0649849249974639,
2.6086696500000013
],
[
0,
0,
0
],
[
3.012232249308614,
2.1299698499949278,
5.2173393
]
] | [
[
4.518348373962921,
0,
2.6086696499999995
],
[
1.5061161246543058,
4.2599396999898556,
2.60866965
],
[
0,
0,
5.217339299999999
]
] | [
61,
61,
32,
79
] | [
1,
1,
1
] | -0.731967 | 0 | 0 | 225 | 225 | [
"Pm",
"Ge",
"Au"
] |
mp-570300 | mp-570300 | MnTlCl3 | # generated using pymatgen
data_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86639400
_cell_length_b 9.18479300
_cell_length_c 14.80879200
_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_MnTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86639400
_cell_length_b 9.18479300
_cell_length_c 14.80879200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8997955,
3.101484161068,
6.607919931072001
],
[
0.9665984999999997,
6.083308838932001,
8.200872068928001
],
[
0.9665984999999999,
1.490912338932,
14.012315931072
],
[
2.8997954999999997,
7.693880661068,
0.7964760689280006
],
[
2.8997955,
0.... | [
[
3.866394,
0,
2.367483518171266e-16
],
[
-5.624063674140508e-16,
9.184793,
5.624063674140508e-16
],
[
0,
0,
14.808792
]
] | [
25,
25,
25,
25,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.441908 | 1.9565 | 0 | 62 | 62 | [
"Cl",
"Mn",
"Tl"
] |
mp-5682 | mp-5682 | Th(SiNi)2 | # generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57488343
_cell_length_b 5.57488343
_cell_length_c 5.57488343
_cell_angle_alpha 137.20164561
_cell_angle_beta 137.20164561
_cell_angle_gamma 62.12794243
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06814200
_cell_length_b 4.06814200
_cell_length_c 9.55079800
_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
],
[
2.0168469725882714,
2.3545020575460076,
-0.42827897305874724
],
[
1.1891690516951632,
1.3882565296429559,
3.0345300484829245
],
[
0.5106677262994804,
2.8070689403917233,
1.3031255377503648
],
[
2.695348297983953,
0.93568964679724... | [
[
3.78768858382619,
0,
-1.484316177364463
],
[
-0.581672559542756,
3.7427585871889644,
-1.4843161772113593
],
[
0,
0,
5.57488343
]
] | [
90,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.827619 | 0 | 0 | 139 | 139 | [
"Ni",
"Si",
"Th"
] |
mp-554461 | mp-554461 | K(OsO3)2 | # generated using pymatgen
data_K(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68626100
_cell_length_b 6.52279870
_cell_length_c 7.35605874
_cell_angle_alpha 65.48243867
_cell_angle_beta 70.50012282
_cell_angle_gamma 75.77238739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68626100
_cell_length_b 6.52279870
_cell_length_c 7.35605874
_cell_angle_alpha 65.48243867
_cell_angle_beta 70.50012282
_cell_angle_gamma 75.77238739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.54922528304561,
1.7597513492918293,
3.1488712722818555
],
[
1.5530554849866065,
4.1283237787478315,
8.812068566876558
],
[
4.847840112374442,
3.7831942551177873,
7.308554612198495
],
[
1.2544406556577756,
2.1048808729218744,
4.652385226959919
],
[
... | [
[
5.3601096165872635,
0,
1.898101435195111
],
[
0.7421711514449536,
5.888075128039661,
2.7067796639633026
],
[
0,
0,
7.35605874
]
] | [
19,
19,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.658272 | 0 | 0 | 2 | 2 | [
"K",
"O",
"Os"
] |
mp-1187452 | mp-1187452 | ThPt3 | # generated using pymatgen
data_ThPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145100
_cell_length_b 4.24145100
_cell_length_c 4.24145100
_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_ThPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24145100
_cell_length_b 4.24145100
_cell_length_c 4.24145100
_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
],
[
-1.298569847722585e-16,
2.1207255,
2.1207255
],
[
2.1207255,
0,
2.1207255
],
[
2.1207255,
2.1207255,
2.59713969544517e-16
]
] | [
[
4.241451,
0,
2.59713969544517e-16
],
[
-2.59713969544517e-16,
4.241451,
2.59713969544517e-16
],
[
0,
0,
4.241451
]
] | [
90,
78,
78,
78
] | [
1,
1,
1
] | -1.074249 | 0 | 0.008219 | 221 | 221 | [
"Pt",
"Th"
] |
mp-1018076 | mp-1018076 | Ga2BiAs | # generated using pymatgen
data_Ga2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30014100
_cell_length_b 4.30014100
_cell_length_c 6.14586100
_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_Ga2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30014100
_cell_length_b 4.30014100
_cell_length_c 6.14586100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1500705,
0,
4.460272578696
],
[
-1.3165384778830746e-16,
2.1500705,
1.6855884213040002
],
[
0,
0,
0
],
[
2.1500705,
2.1500705,
3.0729305000000005
]
] | [
[
4.300141,
0,
2.633076955766149e-16
],
[
-2.633076955766149e-16,
4.300141,
2.633076955766149e-16
],
[
0,
0,
6.145861
]
] | [
31,
31,
83,
33
] | [
1,
1,
1
] | -0.111871 | 0 | 0.064387 | 115 | 115 | [
"As",
"Bi",
"Ga"
] |
mp-1100947 | mp-1100947 | V2Bi4O11 | # generated using pymatgen
data_V2Bi4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03349563
_cell_length_b 5.96735023
_cell_length_c 8.13041471
_cell_angle_alpha 93.49417196
_cell_angle_beta 111.75539427
_cell_angle_gamma 80.34768152
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V2Bi4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03349563
_cell_length_b 15.10264774
_cell_length_c 5.96735023
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65231848
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0000529348265985,
2.8246345666221657,
1.3094759174974269
],
[
6.717656030654613,
5.240652439992105,
2.494220090325025
],
[
2.7938669148959865,
0.6100746633677375,
5.784102831580141
],
[
5.866608619029906,
1.4234226822790976,
3.7436922944835653
],
[... | [
[
5.956256943963231,
0,
0.36369215687288337
],
[
0.8769657314124171,
5.534711671076393,
2.2362842711086954
],
[
0,
0,
8.13041471
]
] | [
23,
23,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.952676 | 2.4101 | 0.04857 | 8 | 8 | [
"Bi",
"O",
"V"
] |
mp-1215463 | mp-1215463 | YbPaO4 | # generated using pymatgen
data_YbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76724700
_cell_length_b 3.76724700
_cell_length_c 5.54592800
_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_YbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76724700
_cell_length_b 3.76724700
_cell_length_c 5.54592800
_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
],
[
1.8836234999999997,
1.8836235,
2.7729640000000004
],
[
1.8836235,
0,
4.06943558856
],
[
-1.1533867450368672e-16,
1.8836235,
1.4764924114400002
],
[
1.8836235,
0,
1.4764924114400002
],
[
-1.1533867450368672e-16,
1.... | [
[
3.767247,
0,
2.3067734900737343e-16
],
[
-2.3067734900737343e-16,
3.767247,
2.3067734900737343e-16
],
[
0,
0,
5.545928
]
] | [
70,
91,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.678398 | 0 | 0 | 123 | 123 | [
"O",
"Pa",
"Yb"
] |
mp-542426 | mp-542426 | CuHgSI | # generated using pymatgen
data_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468100
_cell_length_b 7.21020300
_cell_length_c 8.51179500
_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_CuHgSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08468100
_cell_length_b 7.21020300
_cell_length_c 8.51179500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.097887398996,
0.586636536486,
3.066620990805
],
[
5.640227898996,
6.623566463514,
5.445174009195
],
[
5.640227898996,
3.018464963514,
7.322518490805
],
[
2.0978873989959994,
4.191738036486,
1.1892765091950004
],
[
1.307924213453,
0.23084185... | [
[
7.084681,
0,
4.3381159548150344e-16
],
[
-4.414976012576322e-16,
7.210203,
4.414976012576322e-16
],
[
0,
0,
8.511795
]
] | [
29,
29,
29,
29,
80,
80,
80,
80,
16,
16,
16,
16,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.424905 | 0.4529 | 0.020995 | 33 | 33 | [
"Cu",
"Hg",
"I",
"S"
] |
mp-777801 | mp-777801 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94635500
_cell_length_b 6.09077653
_cell_length_c 6.21172077
_cell_angle_alpha 119.33664500
_cell_angle_beta 109.11647554
_cell_angle_gamma 89.75315082
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83021166
_cell_length_b 6.09077653
_cell_length_c 4.94635500
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.91579704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3200044527176638,
0.0199308162758911,
7.02112946154211
],
[
-0.49271229455201315,
2.6121672938055496,
7.692117436431395
],
[
2.663722232204011,
4.378387956119839,
6.827186045103827
],
[
0.9915538546600315,
0.8905524552047083,
4.025969904779144
],
[... | [
[
4.673587169250412,
0,
1.6198798589534071
],
[
-1.0065312675615186,
5.213396880954855,
2.984115699410804
],
[
0,
0,
6.21172077
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.775442 | 3.8624 | 0.055782 | 15 | 15 | [
"Li",
"Fe",
"F"
] |
mp-21007 | mp-21007 | SmSnPt | # generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59803137
_cell_length_b 7.59803137
_cell_length_c 4.10880000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999449
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59803137
_cell_length_b 7.59803137
_cell_length_c 4.10880000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4911788297585712e-15,
3.8948728546428084,
-2.2487061407945554
],
[
1.0280532763077612e-15,
2.6852156958706224,
1.550309660535315
],
[
2.5192321060663314e-15,
6.580088550513429,
0.698395214676083
],
[
2.0544000000000024,
6.580088550513429,
-1.8568379311... | [
[
4.1088,
0,
2.5159143841683224e-16
],
[
2.519232106066332e-15,
6.5800885505134294,
-3.799016317791579
],
[
0,
0,
7.59803137
]
] | [
62,
62,
62,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.067 | 0 | 0 | 189 | 189 | [
"Sm",
"Sn",
"Pt"
] |
mp-19117 | mp-19117 | Li4MoO5 | # generated using pymatgen
data_Li4MoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13460210
_cell_length_b 5.18051687
_cell_length_c 7.81392823
_cell_angle_alpha 108.43907856
_cell_angle_beta 101.82195630
_cell_angle_gamma 101.38362981
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4MoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13460210
_cell_length_b 5.18051687
_cell_length_c 7.85570154
_cell_angle_alpha 102.46461281
_cell_angle_beta 108.64301014
_cell_angle_gamma 101.38362981
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.005324886064292,
3.8005776884525724,
0.5628462277539608
],
[
2.632720020046299,
0.9140012810879035,
4.560572664325955
],
[
0,
0,
3.906964115
],
[
2.5128459042347306,
0,
-0.525965914201519
],
[
0.5343710626223447,
1.8974577395550771,
6.1... | [
[
5.025691808469461,
0,
-1.051931828403038
],
[
-1.3876469023588704,
4.714578969540476,
-1.6385775095170472
],
[
0,
0,
7.81392823
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.261948 | 2.8472 | 0 | 2 | 2 | [
"Li",
"Mo",
"O"
] |
mp-1184251 | mp-1184251 | ErTmZn2 | # generated using pymatgen
data_ErTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00457229
_cell_length_b 5.00457229
_cell_length_c 5.00457229
_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_ErTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07753401
_cell_length_b 7.07753401
_cell_length_c 7.07753401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.889391158810441,
2.0431080818953196,
5.004572289999998
],
[
0,
0,
0
],
[
4.334086738215662,
3.0646621228429796,
7.506858434999998
],
[
1.444695579405221,
1.0215540409476607,
2.5022861450000002
]
] | [
[
4.334086738215663,
0,
2.5022861449999994
],
[
1.4446955794052196,
4.086216163790639,
2.502286145
],
[
0,
0,
5.004572289999999
]
] | [
68,
69,
30,
30
] | [
1,
1,
1
] | -0.355097 | 0 | 0.000842 | 225 | 225 | [
"Er",
"Tm",
"Zn"
] |
mp-1094322 | mp-1094322 | MgTi5 | # generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999614
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgTi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95874583
_cell_length_b 2.95874583
_cell_length_c 14.32339500
_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
],
[
1.4793730013123547,
0.8541163340962703,
2.5696457097899983
],
[
0,
0,
4.816270215539999
],
[
1.4793730013123547,
0.8541163340962703,
7.161697500000001
],
[
0,
0,
9.50712478446
],
[
1.4793730013123547,
0.8541163340... | [
[
2.9587460026247085,
0,
8.381445283065379e-16
],
[
-1.4793730013123536,
2.5623490022888116,
1.8117093051000392e-16
],
[
0,
0,
14.323395
]
] | [
12,
22,
22,
22,
22,
22
] | [
1,
1,
1
] | 0.06162 | 0 | 0.065039 | 187 | 187 | [
"Mg",
"Ti"
] |
mp-674514 | mp-674514 | In5CuS8 | # generated using pymatgen
data_In5CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53400921
_cell_length_b 7.53400921
_cell_length_c 7.53400921
_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_In5CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65469800
_cell_length_b 10.65469800
_cell_length_c 10.65469800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.318616307083846,
2.346616094895244,
5.7480120546958196
],
[
4.349762245470619,
5.26313723660026,
7.534009210000001
],
[
0,
0,
0
],
[
3.318616307083846,
2.346616094895244,
9.32000636530418
],
[
6.412054122244169,
2.346616094895244,
7.534... | [
[
6.524643368205931,
0,
3.7670046049999995
],
[
2.174881122735308,
6.151492760642998,
3.7670046050000003
],
[
0,
0,
7.534009209999999
]
] | [
49,
49,
49,
49,
49,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.794924 | 0.1642 | 0.009971 | 216 | 216 | [
"Cu",
"In",
"S"
] |
mp-2898 | mp-2898 | Ca(AuO2)2 | # generated using pymatgen
data_Ca(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69014664
_cell_length_b 6.69014664
_cell_length_c 6.69014664
_cell_angle_alpha 125.70676334
_cell_angle_beta 125.70676334
_cell_angle_gamma 80.37063082
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10501400
_cell_length_b 6.10501400
_cell_length_c 10.22202800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.7173006653899403,
1.3103438501598985,
0.5595442474401691
],
[
0,
0,
0
],
[
1.1445061550043303,
3.2758596253997463,
-1.1129924125474553
],
[
1.1445061550043303,
3.2758596253997463,
2.232080907452544
],
[
3.8607546578278376,
3.275859625399746... | [
[
5.432497005647014,
0,
-2.7855290725680804
],
[
-1.4282883553812797,
5.241375400639594,
-2.7855290725350796
],
[
0,
0,
6.690146639999999
]
] | [
20,
20,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.466216 | 1.6124 | 0 | 88 | 88 | [
"Au",
"Ca",
"O"
] |
mp-1104501 | mp-1104501 | K3YbV2O8 | # generated using pymatgen
data_K3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00707908
_cell_length_b 6.00898926
_cell_length_c 7.79382306
_cell_angle_alpha 89.98795825
_cell_angle_beta 90.00213073
_cell_angle_gamma 120.03519368
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00803417
_cell_length_b 6.00803417
_cell_length_c 7.79382306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0012740453765086959,
3.4693547951157204,
2.4061914128412787
],
[
3.0030560412651166,
1.7346773975578602,
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],
[
0,
0,
0
],
[
0,
0,
3.8969115299999997
],
[
0.0007259525908821594,
3.4703053983295815,
5.893974035936052
],... | [
[
6.004838037153726,
0,
0.001039505575974058
],
[
-3.000507950512099,
5.20403219267358,
0.0002233927824006584
],
[
0,
0,
7.79382306
]
] | [
19,
19,
19,
70,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.505986 | 0 | 0 | 164 | 164 | [
"K",
"O",
"V",
"Yb"
] |
mp-29538 | mp-29538 | BaGdCl5 | # generated using pymatgen
data_BaGdCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12929801
_cell_length_b 10.12929801
_cell_length_c 6.93225315
_cell_angle_alpha 89.10018262
_cell_angle_beta 89.10018262
_cell_angle_gamma 148.05071930
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaGdCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57540600
_cell_length_b 19.47628200
_cell_length_c 6.93225315
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.27118672
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.888452807001399,
5.190718502970807,
7.753253059905003
],
[
1.851943682510639,
1.7302395009902687,
4.019327843101913
],
[
5.234905546698401,
5.190718502970807,
3.049758236741893
],
[
0.5054909428136373,
1.7302395009902687,
8.722822666265024
],
[
... | [
[
5.360103900481299,
0,
1.5344178856797586
],
[
0.3802925890307387,
6.920958003961076,
0.10886500732715672
],
[
0,
0,
10.129298010000001
]
] | [
56,
56,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.813935 | 1.9502 | 0.009633 | 15 | 15 | [
"Ba",
"Cl",
"Gd"
] |
mp-1078810 | mp-1078810 | Sc2SnAu2 | # generated using pymatgen
data_Sc2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75400700
_cell_length_b 7.75400700
_cell_length_c 3.47308300
_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_Sc2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75400700
_cell_length_b 7.75400700
_cell_length_c 3.47308300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.961189286455532e-17,
1.300160877732,
2.5768426222679994
],
[
-3.951840997912531e-16,
6.453846122268,
5.177164377732
],
[
-3.1700988919245953e-16,
5.177164377731999,
1.3001608777320002
],
[
-1.5778610346334883e-16,
2.5768426222679994,
6.453846122268
... | [
[
3.473083,
0,
2.1266499895615435e-16
],
[
-4.747959926558085e-16,
7.754007,
4.747959926558085e-16
],
[
0,
0,
7.754007
]
] | [
21,
21,
21,
21,
50,
50,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.756179 | 0 | 0.02356 | 127 | 127 | [
"Au",
"Sc",
"Sn"
] |
mp-1102319 | mp-1102319 | Lu2Pt | # generated using pymatgen
data_Lu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68892800
_cell_length_b 7.01589300
_cell_length_c 8.63389800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Lu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68892800
_cell_length_b 7.01589300
_cell_length_c 8.63389800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.1722319999999995,
5.998721816967,
7.949109014028001
],
[
1.1722319999999997,
2.490775316967,
5.001737985972
],
[
3.5166959999999996,
1.017171183033,
0.6847889859720002
],
[
3.516695999999999,
4.525117683033001,
3.632160014028001
],
[
1.17223199... | [
[
4.688928,
0,
2.8711403333162003e-16
],
[
-4.295995452805161e-16,
7.015893,
4.295995452805161e-16
],
[
0,
0,
8.633898
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.016918 | 0 | 0 | 62 | 62 | [
"Lu",
"Pt"
] |
mp-5586 | mp-5586 | NaErO2 | # generated using pymatgen
data_NaErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36751479
_cell_length_b 7.36751479
_cell_length_c 5.91776868
_cell_angle_alpha 75.97047563
_cell_angle_beta 75.97047563
_cell_angle_gamma 126.51525601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63046200
_cell_length_b 13.15895400
_cell_length_c 5.91776868
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.59788680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9720077601001228,
4.215411829130144,
2.6252140184719783
],
[
4.469519298074027,
0.28644870531215594,
-0.4212854102128644
],
[
1.9643923698213248,
0.9264630081879794,
1.7587284555142857
],
[
-1.533119168152579,
4.8554261320059675,
4.8052278841991285
]... | [
[
5.741247177648309,
0,
-1.434596457243034
],
[
-2.8048470477268626,
5.141874837318123,
-1.5489758587707023
],
[
0,
0,
7.36751479
]
] | [
11,
11,
11,
11,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.190189 | 4.0546 | 0 | 15 | 15 | [
"Er",
"Na",
"O"
] |
mp-528 | mp-528 | U2Zn17 | # generated using pymatgen
data_U2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77990199
_cell_length_b 6.77990199
_cell_length_c 6.77990267
_cell_angle_alpha 82.48444664
_cell_angle_beta 82.48444664
_cell_angle_gamma 82.48444435
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93921632
_cell_length_b 8.93921632
_cell_length_c 13.18995434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5369558819709987,
2.2586745955925327,
2.893636060350807
],
[
4.962174718002393,
4.4178686961382745,
5.659825542814453
],
[
4.8433434945152145,
4.312072191137508,
2.232319208637535
],
[
4.465843477855847,
1.0702899489241988,
5.093713393810432
],
[
... | [
[
6.721658513466254,
0,
0.8867794665826297
],
[
0.777472086507137,
6.676543291730805,
0.8867794665826298
],
[
0,
0,
6.77990267
]
] | [
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.019792 | 0 | 0.045032 | 166 | 166 | [
"U",
"Zn"
] |
mp-1105868 | mp-1105868 | KCO3 | # generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31926500
_cell_length_b 4.49373600
_cell_length_c 7.77697004
_cell_angle_alpha 63.69828552
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49373600
_cell_length_b 10.31926500
_cell_length_c 7.77697004
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.30171448
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8649093414203373,
0.5945240822822913,
8.404742083815
],
[
0.581050657504749,
6.377320916630538,
1.9145229161850004
],
[
3.3518066580422063,
2.891398417174123,
3.245109583815
],
[
0.09415334088288055,
4.0804465817387054,
7.074155416185
],
[
1.51... | [
[
4.493736,
0,
2.751619704306615e-16
],
[
-1.0477760010749138,
6.971844998912829,
4.316964963476371e-16
],
[
0,
0,
10.319265
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.803689 | 0.0964 | 0.011834 | 14 | 14 | [
"C",
"K",
"O"
] |
mp-1187993 | mp-1187993 | Zn3Co | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32192230
_cell_length_b 5.32192230
_cell_length_c 4.27672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000378
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32192230
_cell_length_b 5.32192230
_cell_length_c 4.27672300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.207542250000001,
3.8205640128478477,
-1.2954833618994226
],
[
3.20754225,
1.5767160496522847,
0.0000027649825422867094
],
[
3.207542250000001,
3.8205640128478477,
1.2954891879332775
],
[
1.0691807500000001,
0.788355720366277,
3.9564448159657437
],
... | [
[
4.276723,
0,
2.618737566394933e-16
],
[
1.7645565826450339e-15,
4.608919733214123,
-2.6609608459336784
],
[
0,
0,
5.3219223
]
] | [
30,
30,
30,
30,
30,
30,
27,
27
] | [
1,
1,
1
] | -0.051971 | 0 | 0.035434 | 194 | 194 | [
"Co",
"Zn"
] |
mp-862925 | mp-862925 | PmInPt2 | # generated using pymatgen
data_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89481234
_cell_length_b 4.89481234
_cell_length_c 4.89481234
_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_PmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92231000
_cell_length_b 6.92231000
_cell_length_c 6.92231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8260212221317014,
1.9982987699464219,
4.89481234
],
[
0,
0,
0
],
[
1.4130106110658507,
0.9991493849732109,
2.4474061700000007
],
[
4.239031833197552,
2.9974481549196317,
7.3422185099999995
]
] | [
[
4.2390318331975525,
0,
2.4474061700000003
],
[
1.41301061106585,
3.996597539892842,
2.4474061700000003
],
[
0,
0,
4.894812339999999
]
] | [
61,
49,
78,
78
] | [
1,
1,
1
] | -0.816578 | 0 | 0 | 225 | 225 | [
"In",
"Pm",
"Pt"
] |
mp-601846 | mp-601846 | Yb2In8Ir | # generated using pymatgen
data_Yb2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68026900
_cell_length_b 4.68026900
_cell_length_c 12.20059700
_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_Yb2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68026900
_cell_length_b 4.68026900
_cell_length_c 12.20059700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3401345,
2.3401345,
2.3585096066670004
],
[
2.3401345,
2.3401345,
9.842087393333001
],
[
-1.4329191124996458e-16,
2.3401345,
7.611757258748
],
[
0,
0,
2.3662935875530002
],
[
-1.4329191124996458e-16,
2.3401345,
4.588839741252
],
[
... | [
[
4.680269,
0,
2.8658382249992917e-16
],
[
-2.8658382249992917e-16,
4.680269,
2.8658382249992917e-16
],
[
0,
0,
12.200597
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
77
] | [
1,
1,
1
] | -0.332104 | 0 | 0 | 123 | 123 | [
"In",
"Ir",
"Yb"
] |
mp-1218029 | mp-1218029 | Ta2Ni3Ge | # generated using pymatgen
data_Ta2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89334965
_cell_length_b 4.89334965
_cell_length_c 7.74251700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta2Ni3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89334965
_cell_length_b 4.89334965
_cell_length_c 7.74251700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4466750025110886,
1.4125883346712045,
4.323676995861001
],
[
4.0954276820856457e-17,
2.825176669342409,
3.418840004139001
],
[
4.0954276820856457e-17,
2.825176669342409,
0.45241849586099947
],
[
2.4466750025110886,
1.4125883346712045,
7.290098504139002... | [
[
4.893350005022176,
0,
1.3861732396629539e-15
],
[
-2.446675002511088,
4.237765004013613,
2.9963124929906614e-16
],
[
0,
0,
7.742517
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.327474 | 0 | 0.055819 | 194 | 194 | [
"Ge",
"Ni",
"Ta"
] |
mp-582406 | mp-582406 | Gd2(Zn2Ge)3 | # generated using pymatgen
data_Gd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63156957
_cell_length_b 7.63156957
_cell_length_c 4.05307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Gd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63156957
_cell_length_b 7.63156957
_cell_length_c 4.05307300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.053073000000001,
2.2030444544829813,
3.8157846435026066
],
[
4.053073000000002,
4.406088908965962,
-2.829947870048046e-7
],
[
2.0265365000000015,
4.719304551237625,
-2.724691955119567
],
[
4.053073000000002,
5.347185439032001,
3.0871984947124567
],
... | [
[
4.053073,
0,
2.4817914380802804e-16
],
[
2.5303521122334405e-15,
6.609133363448941,
-3.8157852094921805
],
[
0,
0,
7.63156957
]
] | [
64,
64,
30,
30,
30,
30,
30,
30,
32,
32,
32
] | [
1,
1,
1
] | -0.397638 | 0 | 0 | 189 | 189 | [
"Gd",
"Ge",
"Zn"
] |
mp-636284 | mp-636284 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88515371
_cell_length_b 3.88515371
_cell_length_c 7.68169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.01716443
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49361401
_cell_length_b 5.49526001
_cell_length_c 7.68169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
2.0743336822667318,
2.0737123551202736,
5.7612682500000005
],
[
1.8119839258155304,
1.811441180541865,
1.92042275
],
[
1.9431588040411312,
1.9425767678310693,
3.8408455000000004
],
[
1.9431588040411312,
1.9425767678310693,
2.3789705275734824e-16
],
[... | [
[
3.8851537099999995,
0,
2.378970527573482e-16
],
[
0.0011638980822628214,
3.8851535356621385,
2.378970527573482e-16
],
[
0,
0,
7.681691
]
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.182815 | 1.3085 | 0.002133 | 63 | 63 | [
"O",
"W"
] |
mp-1025029 | mp-1025029 | PrHSe | # generated using pymatgen
data_PrHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06276638
_cell_length_b 4.06276638
_cell_length_c 8.02577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06276638
_cell_length_b 4.06276638
_cell_length_c 8.02577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0313830017823564,
1.1728196677962814,
6.019328250000001
],
[
1.1079002158811151e-15,
2.3456393355925633,
2.0064427500000006
],
[
2.0313830017823564,
1.1728196677962814,
2.006442750000001
],
[
1.1079002158811151e-15,
2.3456393355925633,
6.01932825000000... | [
[
4.062766003564711,
0,
1.150887941261885e-15
],
[
-2.0313830017823538,
3.5184590033888443,
2.48772692147524e-16
],
[
0,
0,
8.025771
]
] | [
59,
59,
1,
1,
34,
34
] | [
1,
1,
1
] | -1.637594 | 1.9162 | 0 | 194 | 194 | [
"H",
"Pr",
"Se"
] |
mp-1112139 | mp-1112139 | Cs2NaTlI6 | # generated using pymatgen
data_Cs2NaTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76386165
_cell_length_b 8.76386165
_cell_length_c 8.76386165
_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_Cs2NaTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.39397200
_cell_length_b 12.39397200
_cell_length_c 12.39397200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5299089413840683,
1.7889157682371533,
4.381930824999999
],
[
7.589726824152207,
5.366747304711463,
13.145792475
],
[
5.059817882768138,
3.577831536474308,
8.763861649999997
],
[
0,
0,
0
],
[
3.7679401211218932,
5.404822587922623,
6.5262... | [
[
7.589726824152208,
0,
4.3819308249999995
],
[
2.5299089413840674,
7.155663072948619,
4.381930825
],
[
0,
0,
8.763861649999999
]
] | [
55,
55,
11,
81,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.183193 | 0.7006 | 0.076597 | 225 | 225 | [
"Cs",
"I",
"Na",
"Tl"
] |
mp-1021504 | mp-1021504 | Ba2NbFeO6 | # generated using pymatgen
data_Ba2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80921314
_cell_length_b 5.80925698
_cell_length_c 10.06197764
_cell_angle_alpha 106.77538230
_cell_angle_beta 73.22434014
_cell_angle_gamma 119.99681908
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21566717
_cell_length_b 8.21566717
_cell_length_c 8.21566717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.03385180222081,
1.8577416925900807,
10.062355594383634
],
[
7.079054284820601,
4.3347306160435215,
6.7083635755200515
],
[
1.0113193295999128,
0.6192620929157976,
6.708070218555063
],
[
5.056510182000516,
3.096260924404197,
3.3541972698885707
],
[
... | [
[
5.562192114762635,
0,
1.6770438331819262
],
[
2.5281885784086557,
4.954017479046714,
1.6771793688369545
],
[
0,
0,
10.06224748765171
]
] | [
56,
56,
56,
56,
41,
41,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.895556 | 1.7475 | 0 | 225 | 225 | [
"Ba",
"Fe",
"Nb",
"O"
] |
mp-1220531 | mp-1220531 | Nd(VFe5)2 | # generated using pymatgen
data_Nd(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67705200
_cell_length_b 6.49151416
_cell_length_c 6.49151416
_cell_angle_alpha 97.26539020
_cell_angle_beta 111.11515303
_cell_angle_gamma 68.88484697
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67705200
_cell_length_b 8.54769801
_cell_length_c 8.58027201
_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
],
[
3.5756495635431595,
2.177382596751991,
3.723807712740014
],
[
2.960592981237635,
3.8782364217036687,
5.3165098177209265
],
[
3.8560761129538883,
4.666133012194935,
2.997637200049314
],
[
2.6801664318269074,
1.389486006260725,
... | [
[
4.363026749450276,
0,
1.6848777386758256
],
[
2.1732157953305182,
6.055619018455659,
0.8639256332142022
],
[
0,
0,
6.491514158570913
]
] | [
60,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.030018 | 0 | 0.048946 | 71 | 71 | [
"Fe",
"Nd",
"V"
] |
mp-1183166 | mp-1183166 | AgBiPd2 | # generated using pymatgen
data_AgBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73548704
_cell_length_b 4.73548704
_cell_length_c 4.73548704
_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_AgBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69699000
_cell_length_b 6.69699000
_cell_length_c 6.69699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.734034717287984,
1.9332544885937772,
4.735487039999999
],
[
0,
0,
0
],
[
4.1010520759319755,
2.899881732890667,
7.103230559999999
],
[
1.3670173586439913,
0.9666272442968882,
2.3677435199999994
]
] | [
[
4.101052075931975,
0,
2.36774352
],
[
1.3670173586439918,
3.8665089771875563,
2.36774352
],
[
0,
0,
4.735487039999999
]
] | [
47,
83,
46,
46
] | [
1,
1,
1
] | -0.207919 | 0 | 0.005826 | 225 | 225 | [
"Ag",
"Bi",
"Pd"
] |
mp-20397 | mp-20397 | Sr(InTe2)2 | # generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98096410
_cell_length_b 6.98096410
_cell_length_c 12.04430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.44009393
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(InTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24931400
_cell_length_b 11.93243000
_cell_length_c 12.04430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8819948320745066,
3.097778851232366,
9.033229500000001
],
[
1.8819948320745066,
3.097778851232366,
3.0110765000000006
],
[
4.5860653026278,
1.4331997766380589,
6.022153
],
[
-0.8220756384787848,
4.762357925826672,
6.022153
],
[
-0.8413999614145... | [
[
6.9809641,
0,
4.274607670013791e-16
],
[
-3.2169744358509855,
6.19555770246473,
4.274607670013791e-16
],
[
0,
0,
12.044306
]
] | [
38,
38,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.968575 | 0.892 | 0 | 66 | 66 | [
"In",
"Sr",
"Te"
] |
mp-8954 | mp-8954 | TaSe2 | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59547675
_cell_length_b 12.35322555
_cell_length_c 3.47549016
_cell_angle_alpha 85.96963334
_cell_angle_beta 78.05350047
_cell_angle_gamma 15.97686619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47424200
_cell_length_b 6.02044600
_cell_length_c 24.46095600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7198601386022703,
2.519351954540748,
12.597500965375287
],
[
3.675619728440885,
1.5157496273027204,
11.180888567039432
],
[
3.203820816689121,
1.5157496273027211,
2.1494386550810094
]
] | [
[
3.4397202705688428,
0,
0.4885508378860372
],
[
1.719860139248721,
3.0102229984523814,
0.24427541844986572
],
[
0,
0,
12.353225546845007
]
] | [
73,
34,
34
] | [
1,
1,
1
] | -1.133138 | 0 | 0 | 42 | 42 | [
"Se",
"Ta"
] |
mp-318 | mp-318 | SrIr2 | # generated using pymatgen
data_SrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48626050
_cell_length_b 5.48626050
_cell_length_c 5.48626050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75874401
_cell_length_b 7.75874401
_cell_length_c 7.75874401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.751240964779116,
3.3596347052466276,
8.22939075
],
[
0,
0,
0
],
[
2.375620482389558,
1.6798173526233138,
4.114695375
],
[
3.167493976519411,
3.919573822787732,
5.486260500000001
],
[
2.375620482389558,
1.6798173526233138,
6.857825625
... | [
[
4.751240964779116,
0,
2.7431302500000005
],
[
1.5837469882597055,
4.479512940328837,
2.7431302500000005
],
[
0,
0,
5.4862605
]
] | [
38,
38,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.277447 | 0 | 0 | 227 | 227 | [
"Sr",
"Ir"
] |
mp-978261 | mp-978261 | MnBe2Co | # generated using pymatgen
data_MnBe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75263407
_cell_length_b 3.75263407
_cell_length_c 3.75263407
_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_MnBe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30702600
_cell_length_b 5.30702600
_cell_length_c 5.30702600
_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
],
[
3.2498764357269914,
2.2980096657209224,
5.6289511050000005
],
[
1.0832921452423308,
0.7660032219069748,
1.876317035000001
],
[
2.1665842904846615,
1.5320064438139487,
3.7526340700000005
]
] | [
[
3.249876435726992,
0,
1.8763170350000007
],
[
1.0832921452423305,
3.0640128876278965,
1.8763170350000002
],
[
0,
0,
3.7526340699999996
]
] | [
25,
4,
4,
27
] | [
1,
1,
1
] | -0.241909 | 0 | 0.004892 | 225 | 225 | [
"Mn",
"Be",
"Co"
] |
mp-11225 | mp-11225 | TbAl | # generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846400
_cell_length_b 5.86336000
_cell_length_c 11.48366100
_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_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846400
_cell_length_b 5.86336000
_cell_length_c 11.48366100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.409616,
0.9539159017600001,
0.17083094103600013
],
[
4.228848,
4.90944409824,
11.312830058964
],
[
4.228848,
0.9539159017600001,
5.570999558964
],
[
1.4096159999999998,
4.90944409824,
5.9126614410360006
],
[
1.4096159999999998,
2.3528080572... | [
[
5.638464,
0,
3.452563444853791e-16
],
[
-3.5902725281243126e-16,
5.86336,
3.5902725281243126e-16
],
[
0,
0,
11.483661
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.416178 | 0 | 0 | 57 | 57 | [
"Al",
"Tb"
] |
mp-1079053 | mp-1079053 | B2Mo3 | # generated using pymatgen
data_B2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06520900
_cell_length_b 6.06520900
_cell_length_c 3.14376400
_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_B2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06520900
_cell_length_b 6.06520900
_cell_length_c 3.14376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-4.160759298185463e-17,
0.679503559897,
3.7121080598970004
],
[
-3.297793464186313e-16,
5.385705440103,
2.3531009401030003
],
[
-2.2730106268209757e-16,
3.712108059897,
5.385705440103
],
[
-1.4408587671838835e-16,
2.3531009401030003,
0.6795035598970002
... | [
[
3.143764,
0,
1.92500025993734e-16
],
[
-3.71386939400486e-16,
6.065209,
3.71386939400486e-16
],
[
0,
0,
6.065209
]
] | [
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.370319 | 0 | 0.031352 | 127 | 127 | [
"B",
"Mo"
] |
mp-22531 | mp-22531 | Ba2GdNbO6 | # generated using pymatgen
data_Ba2GdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07866274
_cell_length_b 6.07866274
_cell_length_c 6.07866274
_cell_angle_alpha 120.11617042
_cell_angle_beta 120.11617042
_cell_angle_gamma 89.79890443
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2GdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06798600
_cell_length_b 6.06798600
_cell_length_c 8.61160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.006144393791584379,
3.720207036560599,
0.010667362070559072
],
[
3.507450212369024,
1.2400690121868663,
0.010667361869737046
],
[
0,
0,
0
],
[
1.7567973030803041,
2.4801380243737325,
-3.0286640080298515
],
[
3.293677278607711,
1.16821445334... | [
[
5.258103121657744,
0,
-3.0286640082306735
],
[
-1.7445085154971354,
4.960276048747465,
-3.02866400782903
],
[
0,
0,
6.0786627399999995
]
] | [
56,
56,
64,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.423957 | 2.7024 | 0 | 87 | 87 | [
"Ba",
"Gd",
"Nb",
"O"
] |
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