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-1220328 | mp-1220328 | Nd2Al3Ga | # generated using pymatgen
data_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85105300
_cell_length_b 4.51183900
_cell_length_c 7.84166800
_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_Nd2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85105300
_cell_length_b 4.51183900
_cell_length_c 7.84166800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3813522974045488e-16,
2.2559195,
0.01649102780400014
],
[
0,
0,
3.9049154139600004
],
[
1.9255265,
0,
6.530925352132
],
[
1.9255265,
0,
1.3168120989
],
[
1.9255264999999997,
2.2559195,
5.2097140774840005
],
[
1.9255264999999997... | [
[
3.851053,
0,
2.358089864898406e-16
],
[
-2.7627045948090977e-16,
4.511839,
2.7627045948090977e-16
],
[
0,
0,
7.841668
]
] | [
60,
60,
13,
13,
13,
31
] | [
1,
1,
1
] | -0.523077 | 0 | 0.026606 | 25 | 25 | [
"Al",
"Ga",
"Nd"
] |
mp-15822 | mp-15822 | LiSmGe | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSmGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22309545
_cell_length_b 7.22309545
_cell_length_c 4.33438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.167192000000002,
4.798248955273787,
2.7702697676645736
],
[
2.167192,
1.4571355135529747,
6.381817784231717
],
[
2.167192,
1.448447672407695e-16,
1.68255507721845
],
[
1.5742846948053946e-31,
2.8487237020883367e-16,
4.1857404747023
],
[
4.33438... | [
[
4.334384,
0,
2.6540447459377506e-16
],
[
2.3949169177103924e-15,
6.255384468826763,
-3.611548270885259
],
[
0,
0,
7.22309545
]
] | [
3,
3,
3,
62,
62,
62,
32,
32,
32
] | [
1,
1,
1
] | -0.699879 | 0 | 0 | 189 | 189 | [
"Ge",
"Li",
"Sm"
] |
mp-20790 | mp-20790 | InPS4 | # generated using pymatgen
data_InPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17524968
_cell_length_b 6.17524968
_cell_length_c 6.17524968
_cell_angle_alpha 124.27386462
_cell_angle_beta 124.27386462
_cell_angle_gamma 82.74426091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77213000
_cell_length_b 5.77213000
_cell_length_c 9.26821800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
0
],
[
3.4706841897582263,
1.2249056040105022,
0.38996187222312406
],
[
2.4466374904713843,
2.7579925583676315,
1.311150449663351
],
[
0.26098501781290523,
0.8500893888057044,
3.8106330850242163
],
[
0.9464776967890952,
4.41146323548691... | [
[
5.102950055043144,
0,
-2.697662967895718
],
[
-1.4261134060965275,
4.8996224160420105,
-2.697662967420351
],
[
0,
0,
6.17524968
]
] | [
49,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.695512 | 2.4231 | 0 | 82 | 82 | [
"In",
"P",
"S"
] |
mp-1079994 | mp-1079994 | Y(NiB)2 | # generated using pymatgen
data_Y(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97716012
_cell_length_b 4.97716012
_cell_length_c 6.88260798
_cell_angle_alpha 59.26100500
_cell_angle_beta 59.26100500
_cell_angle_gamma 64.16886104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43396000
_cell_length_b 5.28742000
_cell_length_c 6.88260798
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.10425747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5711401192767294,
3.6679397155603537,
0.3929220155800649
],
[
3.897908852830632,
0.4889405733411762,
3.4058499571995062
],
[
0.9790598447856123,
2.2175958690020328,
0.06749641973706066
],
[
3.324933361799518,
1.1551180515602466,
0.5215618857355917
]... | [
[
4.832306214470073,
0,
-1.1920316731162477
],
[
-2.50553748091617,
4.1568802889015295,
-1.1021574549875344
],
[
0,
0,
6.092961100883353
]
] | [
39,
39,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.557552 | 0 | 0 | 15 | 15 | [
"B",
"Ni",
"Y"
] |
mp-1104279 | mp-1104279 | Tb3GaCo3 | # generated using pymatgen
data_Tb3GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42605111
_cell_length_b 5.42605111
_cell_length_c 13.03244400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.26153476
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb3GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04229400
_cell_length_b 10.07114600
_cell_length_c 13.03244400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.6624683695965623e-16,
2.0932071274651856,
7.879220155740001
],
[
2.021147000365209,
2.942365873817485,
5.15322384426
],
[
2.6624683695965623e-16,
2.0932071274651856,
11.66944584426
],
[
2.021147000365209,
2.942365873817485,
1.3629981557400015
],
[
... | [
[
4.0422940007304184,
0,
1.1450886948433629e-15
],
[
-2.0211470003652092,
5.03557300128267,
3.3224980619357215e-16
],
[
0,
0,
13.032444
]
] | [
65,
65,
65,
65,
65,
65,
31,
31,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.338138 | 0 | 0 | 63 | 63 | [
"Co",
"Ga",
"Tb"
] |
mp-1222048 | mp-1222048 | MgFe(CO3)2 | # generated using pymatgen
data_MgFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71419514
_cell_length_b 4.74660683
_cell_length_c 5.83431969
_cell_angle_alpha 65.73428412
_cell_angle_beta 114.16667909
_cell_angle_gamma 120.08887282
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MgFe(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73040099
_cell_length_b 4.73040099
_cell_length_c 15.41745112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.0153098151375173,
1.982538526233548,
4.805850009332838
],
[
4.511455960833358,
2.970562367292034,
7.2277601488624015
],
[
1.5191714108081187,
0.9945226153450276,
2.383928161443519
],
[
2.0632079449001104,
0.07232711516828264,
... | [
[
4.319879661551596,
0,
1.8873991437193383
],
[
1.7107433902102196,
3.965084982637061,
1.9154240726136869
],
[
0,
0,
5.808869015442767
]
] | [
12,
26,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.120664 | 3.9978 | 0 | 148 | 148 | [
"C",
"Fe",
"Mg",
"O"
] |
mp-1216320 | mp-1216320 | UCoCuSi2 | # generated using pymatgen
data_UCoCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58980419
_cell_length_b 5.58980419
_cell_length_c 5.58980419
_cell_angle_alpha 138.69325879
_cell_angle_beta 138.69325879
_cell_angle_gamma 59.84288232
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_UCoCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94319800
_cell_length_b 3.94319800
_cell_length_c 9.68948000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.5292533805333046,
2.739255414478339,
1.4040832102414043
],
[
2.6362672280657313,
0.9130851381594463,
1.4040832105096646
],
[
1.963955461507623,
2.2659887780080874,
-0.37952686570721134
],
[
1.2015651470914135,
1.386351774629697... | [
[
3.689774151831945,
0,
-1.3908188843562055
],
[
-0.5242535432329087,
3.6523405526377855,
-1.3908188848927263
],
[
0,
0,
5.589804190000001
]
] | [
92,
27,
29,
14,
14
] | [
1,
1,
1
] | -0.358232 | 0 | 0.04457 | 119 | 119 | [
"Co",
"Cu",
"Si",
"U"
] |
mp-1014265 | mp-1014265 | Zr2N | # generated using pymatgen
data_Zr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43712500
_cell_length_b 5.43712500
_cell_length_c 3.32149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_Zr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43712500
_cell_length_b 5.43712500
_cell_length_c 3.32149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
3.321494,
1.6073228925,
1.6073228925000003
],
[
-2.34507744615883e-16,
3.8298021074999995,
3.8298021075000004
],
[
1.660747,
1.1112396075,
4.3258853925
],
[
1.6607469999999998,
4.3258853925,
1.1112396075000002
],
[
0,
0,
0
],
[
1.... | [
[
3.321494,
0,
2.0338284977435693e-16
],
[
-3.329278863907026e-16,
5.437125,
3.329278863907026e-16
],
[
0,
0,
5.437125
]
] | [
40,
40,
40,
40,
7,
7
] | [
1,
1,
1
] | -1.334977 | 0 | 0 | 136 | 136 | [
"Zr",
"N"
] |
mp-5288 | mp-5288 | Y(FeSi)2 | # generated using pymatgen
data_Y(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52996739
_cell_length_b 5.52996739
_cell_length_c 5.52996739
_cell_angle_alpha 137.95180984
_cell_angle_beta 137.95180984
_cell_angle_gamma 60.97681203
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96786800
_cell_length_b 3.96786800
_cell_length_c 9.53069800
_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
],
[
2.6410134521507254,
0.9157728871009194,
1.3414692906892562
],
[
0.5155891854349209,
2.7473186613027587,
1.3414692905802257
],
[
2.0044268918536967,
2.3260448177785933,
-0.3148131627737356
],
[
1.1521725891293113,
1.33704306753353... | [
[
3.703725585508627,
0,
-1.4235144042562284
],
[
-0.547122947922981,
3.663091548403678,
-1.4235144044742898
],
[
0,
0,
5.52996739
]
] | [
39,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.648507 | 0 | 0 | 139 | 139 | [
"Y",
"Fe",
"Si"
] |
mp-2154 | mp-2154 | CeP | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10135934
_cell_length_b 4.10135934
_cell_length_c 4.10135934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP... | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80019800
_cell_length_b 5.80019800
_cell_length_c 5.80019800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP... | [
[
0,
0,
0
],
[
2.3679209189923855,
1.6743729391329973,
4.10135934
]
] | [
[
3.551881378488579,
0,
2.0506796699999996
],
[
1.183960459496192,
3.3487458782659947,
2.05067967
],
[
0,
0,
4.101359339999999
]
] | [
58,
15
] | [
1,
1,
1
] | -1.500615 | 0 | 0 | 225 | 225 | [
"Ce",
"P"
] |
mp-1206218 | mp-1206218 | NdInNi4 | # generated using pymatgen
data_NdInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05631836
_cell_length_b 5.05631836
_cell_length_c 5.05631836
_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_NdInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15071400
_cell_length_b 7.15071400
_cell_length_c 7.15071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.37890014938167,
3.096349989766565,
7.584477539999999
],
[
0,
0,
0
],
[
4.396100469168441,
1.5420937635033811,
5.056318359999999
],
[
2.919269685521213,
3.6306478870673784,
5.05631836
],
[
2.180854293697598,
1.5420937635033816,
3.7773453... | [
[
4.37890014938167,
0,
2.5281591799999994
],
[
1.4596333831272226,
4.1284666530220875,
2.5281591799999994
],
[
0,
0,
5.05631836
]
] | [
60,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.314281 | 0 | 0 | 216 | 216 | [
"In",
"Nd",
"Ni"
] |
mp-13993 | mp-13993 | Ti3NiS6 | # generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61346226
_cell_length_b 6.61346226
_cell_length_c 6.61346318
_cell_angle_alpha 52.69995225
_cell_angle_beta 52.69995225
_cell_angle_gamma 52.69995345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87081014
_cell_length_b 5.87081014
_cell_length_c 17.03648283
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3872281224764533,
1.6051052723496506,
1.793861902542277
],
[
4.858675381378211,
3.2668371312564157,
10.031156038448124
],
[
0,
0,
0
],
[
3.622951751927331,
2.435971201803033,
5.9125089704952005
],
[
5.94596490631531,
2.845175388166713,
... | [
[
5.260830504482338,
0,
2.605777380495201
],
[
1.9850729993723248,
4.871942403606066,
2.605777380495201
],
[
0,
0,
6.61346318
]
] | [
22,
22,
22,
28,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.49452 | 0 | 0 | 148 | 148 | [
"Ti",
"Ni",
"S"
] |
mp-1189474 | mp-1189474 | Y7Rh3 | # generated using pymatgen
data_Y7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82810063
_cell_length_b 9.82810063
_cell_length_c 6.22047300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82810063
_cell_length_b 9.82810063
_cell_length_c 6.22047300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.386705422485002,
5.674256301348536,
4.208964437847647e-7
],
[
0.27646892248500016,
2.837128150674269,
4.914050525448221
],
[
4.640236480026003,
7.450908506223022,
3.0772525706900034
],
[
4.640236480026001,
2.1209604029840157,
0.000005071375723526106
... | [
[
6.220473,
0,
3.8089411743162668e-16
],
[
3.2586420097548008e-15,
8.511384452022803,
-4.914049683655332
],
[
0,
0,
9.828100629999998
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.596353 | 0 | 0 | 186 | 186 | [
"Rh",
"Y"
] |
mp-622209 | mp-622209 | Al3Ni | # generated using pymatgen
data_Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80688500
_cell_length_b 6.55681600
_cell_length_c 7.29431300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80688500
_cell_length_b 6.55681600
_cell_length_c 7.29431300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
4.3991361729900005,
0.056172242672,
1.8235782500000002
],
[
1.7355594774450003,
1.124054637328,
3.249011013521
],
[
1.7355594774450003,
1.124054637328,
0.39814548647900017
],
[
4.139001977445,
2.154353362672,
4.045301986479001
],
[
0.667883022554... | [
[
4.806885,
0,
2.943368164559713e-16
],
[
-4.014891863499076e-16,
6.556816,
4.014891863499076e-16
],
[
0,
0,
7.294313
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.404916 | 0 | 0 | 62 | 62 | [
"Al",
"Ni"
] |
mp-555911 | mp-555911 | TlAsF6 | # generated using pymatgen
data_TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15695934
_cell_length_b 5.15695934
_cell_length_c 5.15695933
_cell_angle_alpha 96.82164368
_cell_angle_beta 96.82164368
_cell_angle_gamma 96.82164498
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71402196
_cell_length_b 7.71402196
_cell_length_c 7.79933732
_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
],
[
2.215135038641201,
2.536861998020401,
1.9659409026403336
],
[
1.6210173718147047,
3.940279423945267,
2.8810916870359806
],
[
3.2984944924441737,
2.137331601952168,
3.3175196007344354
],
[
1.1317755848382278,
2.9363923940886343,
... | [
[
5.120451728023625,
0,
-0.612538762359666
],
[
-0.690181650741223,
5.073723996040802,
-0.612538762359666
],
[
0,
0,
5.15695933
]
] | [
81,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.472709 | 4.6652 | 0 | 148 | 148 | [
"As",
"F",
"Tl"
] |
mp-1535 | mp-1535 | TbSi2 | # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08984777
_cell_length_b 4.08984777
_cell_length_c 3.99743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08984777
_cell_length_b 4.08984777
_cell_length_c 3.99743000
_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
],
[
1.998715000000001,
2.36127479946691,
-1.533087103949809e-7
],
[
1.9987150000000005,
1.180637399733455,
2.0449238083456454
]
] | [
[
3.99743,
0,
2.447719927157802e-16
],
[
1.3560454180206029e-15,
3.541912199200364,
-2.0449241149630657
],
[
0,
0,
4.08984777
]
] | [
65,
14,
14
] | [
1,
1,
1
] | -0.491594 | 0 | 0.042322 | 191 | 191 | [
"Tb",
"Si"
] |
mp-1220221 | mp-1220221 | NdAlNi4 | # generated using pymatgen
data_NdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14069795
_cell_length_b 5.14069795
_cell_length_c 3.87767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999932
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14069795
_cell_length_b 5.14069795
_cell_length_c 3.87767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8776780000000004,
1.4839916827960342,
2.570348957387633
],
[
0,
0,
0
],
[
1.1363128212441654e-15,
2.967983365592068,
-3.522473464243252e-8
],
[
1.9388390000000006,
1.5044425721766461,
0.0000025524938920785915
],
[
1.9388390000000013,
3.6997... | [
[
3.877678,
0,
2.374392975412055e-16
],
[
1.704469231866248e-15,
4.451975048388102,
-2.570349027837102
],
[
0,
0,
5.14069795
]
] | [
60,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.419613 | 0 | 0.049779 | 187 | 187 | [
"Al",
"Nd",
"Ni"
] |
mp-35185 | mp-35185 | NbBi3O7 | # generated using pymatgen
data_NbBi3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93893548
_cell_length_b 3.93893548
_cell_length_c 12.86905725
_cell_angle_alpha 80.84491300
_cell_angle_beta 80.84491300
_cell_angle_gamma 57.49692302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbBi3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90684199
_cell_length_b 3.78898200
_cell_length_c 12.86905725
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.45575335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8004248807114642,
1.6623192332351076,
6.910318071801287
],
[
3.7695824847090225,
0.28666405853942667,
13.256176576443742
],
[
1.3680126436339535,
1.0839790015629198,
3.67109428920539
],
[
4.223866986636226,
2.8936000514669913,
10.209696505663517
],
... | [
[
3.7475456237331493,
0,
0.5588258769377348
],
[
1.828951971390633,
3.440023742852989,
0.5799862503170711
],
[
0,
0,
12.845132227382797
]
] | [
41,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.09708 | 0 | 0.022627 | 8 | 8 | [
"Bi",
"Nb",
"O"
] |
mp-542172 | mp-542172 | YbMgGe | # generated using pymatgen
data_YbMgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43347500
_cell_length_b 7.47782300
_cell_length_c 8.33072500
_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_YbMgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43347500
_cell_length_b 7.47782300
_cell_length_c 8.33072500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3251062499999993,
7.3244154611550005,
5.66557611945
],
[
1.10836875,
0.153407538845,
2.66514888055
],
[
3.3251062499999997,
3.5855039611549997,
6.83051138055
],
[
1.1083687499999997,
3.8923190388449997,
1.5002136194500002
],
[
3.325106249999999... | [
[
4.433475,
0,
2.714720483924906e-16
],
[
-4.578846000770229e-16,
7.477823,
4.578846000770229e-16
],
[
0,
0,
8.330725
]
] | [
70,
70,
70,
70,
12,
12,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.598967 | 0 | 0 | 62 | 62 | [
"Yb",
"Mg",
"Ge"
] |
mp-9567 | mp-9567 | Ba(MgSb)2 | # generated using pymatgen
data_Ba(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82395065
_cell_length_b 4.82395065
_cell_length_c 8.21505700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000895
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82395065
_cell_length_b 4.82395065
_cell_length_c 8.21505700
_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
],
[
-1.2321921257285285e-15,
2.7851093319240796,
5.127271740467
],
[
2.4119749987098933,
1.3925546659620394,
3.087785259533001
],
[
-1.2321921257285285e-15,
2.7851093319240796,
2.201857082539001
],
[
2.4119749987098933,
1.39255466596... | [
[
4.823949997419788,
0,
1.366513817534534e-15
],
[
-2.411974998709895,
4.177663997886118,
2.9538178613836465e-16
],
[
0,
0,
8.215057
]
] | [
56,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.845527 | 0.8448 | 0 | 164 | 164 | [
"Ba",
"Mg",
"Sb"
] |
mp-686040 | mp-686040 | MgU2O6 | # generated using pymatgen
data_MgU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42025019
_cell_length_b 6.42025019
_cell_length_c 6.55675625
_cell_angle_alpha 80.40494200
_cell_angle_beta 80.40494200
_cell_angle_gamma 120.25552072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39543800
_cell_length_b 11.13448799
_cell_length_c 6.55675625
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.55190998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.013334283910343,
0.8649826997016214,
2.709340117967729
],
[
6.0266685678206855,
4.702261296575791,
7.057869298435458
],
[
6.026668567820686,
2.832491265938029,
3.779491173435458
],
[
3.0133342839103427,
2.734752730339383,
5.987718242967729
],
[
... | [
[
6.026668567820686,
0,
2.140302110935458
],
[
3.0133342839103423,
5.567243996277412,
1.0701510554677287
],
[
0,
0,
6.55675625
]
] | [
12,
12,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.539583 | 0 | 0.02928 | 15 | 15 | [
"Mg",
"O",
"U"
] |
mp-22081 | mp-22081 | HoMnO3 | # generated using pymatgen
data_HoMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31208200
_cell_length_b 5.85681000
_cell_length_c 7.47783700
_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_HoMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31208200
_cell_length_b 5.85681000
_cell_length_c 7.47783700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10254443092799968,
5.371421014440001,
5.608377750000001
],
[
2.758585430928,
3.41379398556,
1.8694592500000005
],
[
2.553496569072,
2.44301601444,
5.608377750000001
],
[
5.209537569072,
0.48538898556000004,
1.8694592500000005
],
[
2.656041,
... | [
[
5.312082,
0,
3.252712109054135e-16
],
[
-3.586261809857105e-16,
5.85681,
3.586261809857105e-16
],
[
0,
0,
7.477837
]
] | [
67,
67,
67,
67,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.042738 | 1.9915 | 0.028599 | 62 | 62 | [
"Ho",
"Mn",
"O"
] |
mp-1216210 | mp-1216210 | Y(AlCu)6 | # generated using pymatgen
data_Y(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61462799
_cell_length_b 6.61462799
_cell_length_c 6.61462799
_cell_angle_alpha 134.76621354
_cell_angle_beta 99.14377727
_cell_angle_gamma 97.86687524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08754200
_cell_length_b 8.57908600
_cell_length_c 8.69076600
_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
],
[
3.1480279168600473,
3.974257518834056,
5.672885093278063
],
[
3.8660446887685924,
2.131174210200131,
3.949393061253517
],
[
1.5155304688279432,
3.992170855527042,
2.976823429479895
],
[
5.498542136800697,
2.113260873507145,
6... | [
[
4.696294097253999,
0,
1.9565033459977452
],
[
2.3177785083746407,
6.105431729034187,
1.0511468186274844
],
[
0,
0,
6.614627989906351
]
] | [
39,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.361441 | 0 | 0 | 71 | 71 | [
"Al",
"Cu",
"Y"
] |
mp-11122 | mp-11122 | CsDyCdSe3 | # generated using pymatgen
data_CsDyCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47040954
_cell_length_b 8.47040954
_cell_length_c 11.20570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.55935005
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsDyCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30468000
_cell_length_b 16.38478200
_cell_length_c 11.20570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-9.79550507654628e-16,
4.1932097942777675,
8.404278750000001
],
[
2.1523400002455135,
3.999181205831186,
2.80142625
],
[
0,
0,
5.6028525
],
[
0,
0,
0
],
[
-1.290762009617879e-15,
7.5407682199602855,
2.80142625
],
[
2.1523400002455... | [
[
4.304680000491029,
0,
1.2194165992354625e-15
],
[
-2.152340000245516,
8.192391000108952,
5.186629965314102e-16
],
[
0,
0,
11.205705
]
] | [
55,
55,
66,
66,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.590286 | 2.0718 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Dy",
"Se"
] |
mp-1183820 | mp-1183820 | DyHoHg2 | # generated using pymatgen
data_DyHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25943054
_cell_length_b 5.25943054
_cell_length_c 5.25943054
_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_DyHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43795800
_cell_length_b 7.43795800
_cell_length_c 7.43795800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0365336380531387,
2.1471535267684323,
5.259430539999999
],
[
0,
0,
0
],
[
4.5548004570797085,
3.2207302901526482,
7.88914581
],
[
1.5182668190265691,
1.0735767633842157,
2.6297152699999984
]
] | [
[
4.5548004570797085,
0,
2.6297152699999997
],
[
1.5182668190265687,
4.294307053536865,
2.6297152699999997
],
[
0,
0,
5.25943054
]
] | [
66,
67,
80,
80
] | [
1,
1,
1
] | -0.47902 | 0 | 0.007157 | 225 | 225 | [
"Dy",
"Hg",
"Ho"
] |
mp-5273 | mp-5273 | KPrTe2 | # generated using pymatgen
data_KPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69158865
_cell_length_b 8.69158865
_cell_length_c 8.69158889
_cell_angle_alpha 31.06537616
_cell_angle_beta 31.06537616
_cell_angle_gamma 31.06537626
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65500802
_cell_length_b 4.65500802
_cell_length_c 24.79689764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2771311216512164,
1.9895564517454516,
5.592350418177084
],
[
0,
0,
0
],
[
1.7135069953155284,
1.0402754028112409,
2.526542568978376
],
[
4.8407552479869045,
2.938837500679662,
8.658158267375796
]
] | [
[
4.484997004261218,
0,
1.2465559731770852
],
[
2.0692652390412154,
3.9791129034909023,
1.2465559731770852
],
[
0,
0,
8.69158889
]
] | [
19,
59,
52,
52
] | [
1,
1,
1
] | -1.624519 | 1.3402 | 0 | 166 | 166 | [
"K",
"Pr",
"Te"
] |
mp-1112537 | mp-1112537 | Cs2NaMoF6 | # generated using pymatgen
data_Cs2NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37927000
_cell_length_b 6.37927101
_cell_length_c 6.37926946
_cell_angle_alpha 59.99986579
_cell_angle_beta 59.99986129
_cell_angle_gamma 59.99986976
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02164121
_cell_length_b 9.02164121
_cell_length_c 9.02164121
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.524606622844985,
3.9064820013818227,
9.568888382044268
],
[
1.8415355409483285,
1.3021606671272752,
3.1896294606814237
],
[
3.6830710818966566,
2.6043213342545495,
6.379258921362846
],
[
0,
0,
0
],
[
2.6963558445463547,
3.999747957004147,
... | [
[
5.524613940145897,
0,
3.1896299834576496
],
[
1.841528223647416,
5.208642668509096,
3.189629912356719
],
[
0,
0,
6.379257946911321
]
] | [
55,
55,
11,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.977191 | 4.3824 | 0 | 225 | 225 | [
"Cs",
"F",
"Mo",
"Na"
] |
mp-973019 | mp-973019 | LiSm(CuP)2 | # generated using pymatgen
data_LiSm(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01217347
_cell_length_b 4.01217347
_cell_length_c 6.66571300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999131
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiSm(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01217347
_cell_length_b 4.01217347
_cell_length_c 6.66571300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.3328565
],
[
0,
0,
0
],
[
2.0060869984980902,
1.1582146657597518,
2.271068410517002
],
[
5.91668418074521e-16,
2.316429331519504,
4.3946445894830015
],
[
2.0060869984980902,
1.1582146657597518,
4.883627963737002
],
[
5.916... | [
[
4.0121739969961805,
0,
1.1365563922056815e-15
],
[
-2.0060869984980894,
3.474643997279256,
2.4567476988297143e-16
],
[
0,
0,
6.665713
]
] | [
3,
62,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.800239 | 0 | 0 | 164 | 164 | [
"Cu",
"Li",
"P",
"Sm"
] |
mp-1207784 | mp-1207784 | Y5(CoTe)2 | # generated using pymatgen
data_Y5(CoTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80324977
_cell_length_b 7.80324977
_cell_length_c 15.02106900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.76661590
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y5(CoTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93832000
_cell_length_b 15.10140601
_cell_length_c 15.02106900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
8.348898862514098e-17,
0.5923224479003671,
13.153364301609
],
[
1.9691600008729633,
6.95838055671894,
1.8677046983910013
],
[
1.9691600008729633,
6.95838055671894,
5.642829801609002
],
[
8.348898862514098e-17,
0.5923224479003671,
9.378239198391
],
[
... | [
[
3.9383200017459306,
0,
1.1156352580638314e-15
],
[
-1.9691600008729668,
7.550703004619307,
4.77811242688891e-16
],
[
0,
0,
15.021069
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.834316 | 0 | 0 | 63 | 63 | [
"Co",
"Te",
"Y"
] |
mp-1099299 | mp-1099299 | Mg6CdSn | # generated using pymatgen
data_Mg6CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40733727
_cell_length_b 6.40733727
_cell_length_c 5.20960200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.50504437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg6CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26103000
_cell_length_b 11.18102799
_cell_length_c 5.20960200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.209602000000002,
4.5580341844457735,
-1.4556207108942545
],
[
5.209602000000001,
1.8398961505660831,
0.06645255230890815
],
[
5.209602000000001,
1.8179846257786856,
3.246580355756498
],
[
2.6048010000000015,
3.624595580500933,
3.311283441477486
],
... | [
[
5.209602,
0,
3.189961207065825e-16
],
[
2.0914928433506696e-15,
5.462858336424424,
-3.0590317750235925
],
[
0,
0,
6.40733727
]
] | [
12,
12,
12,
12,
12,
12,
48,
50
] | [
1,
1,
1
] | -0.054947 | 0 | 0.060059 | 38 | 38 | [
"Cd",
"Mg",
"Sn"
] |
mp-13119 | mp-13119 | CdO | # generated using pymatgen
data_CdO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68416793
_cell_length_b 3.68416793
_cell_length_c 5.82527500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68416793
_cell_length_b 3.68416793
_cell_length_c 5.82527500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | [
[
9.738814199873748e-16,
2.1270553328364423,
2.9146938220750003
],
[
1.842083999525432,
1.0635276664182212,
0.0020563220750004023
],
[
9.738814199873748e-16,
2.1270553328364423,
0.6684328304250001
],
[
1.842083999525432,
1.0635276664182212,
3.5810703304250... | [
[
3.684167999050862,
0,
1.0436398552046291e-15
],
[
-1.8420839995254297,
3.190582999254663,
2.255902231497915e-16
],
[
0,
0,
5.825275
]
] | [
48,
48,
8,
8
] | [
1,
1,
1
] | -1.357491 | 0 | 0.007221 | 186 | 186 | [
"Cd",
"O"
] |
mp-1222191 | mp-1222191 | Mn4Cr(GaCo2)5 | # generated using pymatgen
data_Mn4Cr(GaCo2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.67475323
_cell_length_b 16.67475323
_cell_length_c 16.67475261
_cell_angle_alpha 13.92934787
_cell_angle_beta 13.92934787
_cell_angle_gamma 13.92934404
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Mn4Cr(GaCo2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04387251
_cell_length_b 4.04387251
_cell_length_c 49.53148268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.5930792785361017,
2.095102863040246,
3.936316529554907
],
[
1.1979327369073234,
0.6985073560210214,
6.8683946374389455
],
[
4.793168812001032,
2.794867834129722,
10.787055485279632
],
[
2.398022270372254,
1.3982723271104973,
13.71913359316367
],
[
... | [
[
4.014033779585712,
0,
0.4903487563592897
],
[
1.9770677693226433,
3.4933751901507435,
0.4903487563592897
],
[
0,
0,
16.67475261
]
] | [
25,
25,
25,
25,
24,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.21661 | 0 | 0.005772 | 166 | 166 | [
"Co",
"Cr",
"Ga",
"Mn"
] |
mp-1190011 | mp-1190011 | Ho3Os | # generated using pymatgen
data_Ho3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30145100
_cell_length_b 7.37379100
_cell_length_c 9.05026600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Ho3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30145100
_cell_length_b 7.37379100
_cell_length_c 9.05026600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.092491326315,
4.986046867335,
0.5715242979000005
],
[
1.058234173685,
1.299151367335,
3.9536087021000004
],
[
4.2089596736849995,
2.387744132665,
5.096657297900001
],
[
5.243216826315001,
6.074639632665,
8.4787417021
],
[
4.2089596736849995,
... | [
[
6.301451,
0,
3.858525898566944e-16
],
[
-4.51514477286578e-16,
7.373791,
4.51514477286578e-16
],
[
0,
0,
9.050266
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.275004 | 0 | 0 | 62 | 62 | [
"Ho",
"Os"
] |
mp-1103373 | mp-1103373 | KSn2 | # generated using pymatgen
data_KSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69068150
_cell_length_b 6.69068150
_cell_length_c 9.89046200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999503
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69068150
_cell_length_b 6.69068150
_cell_length_c 9.89046200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.3453410013070912,
1.93143333417945,
5.6032236559360005
],
[
3.445139728085029e-16,
3.8628666683589,
4.287238344064001
],
[
3.445139728085029e-16,
3.8628666683589,
0.6579926559360001
],
[
3.3453410013070912,
1.93143333417945,
9.232469344064
],
[
... | [
[
6.690682002614182,
0,
1.8953159568801965e-15
],
[
-3.3453410013070912,
5.79430000253835,
4.096860841544706e-16
],
[
0,
0,
9.890462
]
] | [
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.157984 | 0 | 0.07402 | 194 | 194 | [
"K",
"Sn"
] |
mp-1102172 | mp-1102172 | Ce2In8Pd | # generated using pymatgen
data_Ce2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73287300
_cell_length_b 4.73287300
_cell_length_c 12.19914700
_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_Ce2In8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73287300
_cell_length_b 4.73287300
_cell_length_c 12.19914700
_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,
8.435441769266001
],
[
0,
0,
3.763705230734
],
[
2.3664365,
0,
10.674912378938
],
[
-1.4490244425552327e-16,
2.3664365,
10.674912378938
],
[
2.3664365,
0,
1.5242346210620001
],
[
-1.4490244425552327e-16,
2.3664365,
1... | [
[
4.732873,
0,
2.8980488851104654e-16
],
[
-2.8980488851104654e-16,
4.732873,
2.8980488851104654e-16
],
[
0,
0,
12.199147
]
] | [
58,
58,
49,
49,
49,
49,
49,
49,
49,
49,
46
] | [
1,
1,
1
] | -0.417019 | 0 | 0 | 123 | 123 | [
"Ce",
"In",
"Pd"
] |
mp-1105762 | mp-1105762 | UIr | # generated using pymatgen
data_UIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63033500
_cell_length_b 5.59781100
_cell_length_c 5.61447109
_cell_angle_alpha 81.61245021
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI... | # generated using pymatgen
data_UIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59781100
_cell_length_b 10.63033500
_cell_length_c 5.61447109
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.38754979
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UI... | [
[
4.311644135763196,
4.825190442652452,
5.35617933243
],
[
0.46719486374779934,
0.7292285623255521,
0.0410118324299992
],
[
1.6227193357226328,
2.150943205258727,
5.398328610705001
],
[
3.156119663788361,
3.403475799719277,
0.08316111070499951
],
[
... | [
[
5.597811000000001,
0,
3.427670661690923e-16
],
[
-0.8189720004890063,
5.554419004978003,
3.437872024636926e-16
],
[
0,
0,
10.630335
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.496966 | 0 | 0 | 4 | 4 | [
"Ir",
"U"
] |
mp-1220348 | mp-1220348 | Nb6AlGa | # generated using pymatgen
data_Nb6AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20022900
_cell_length_b 5.20022900
_cell_length_c 5.20022900
_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_Nb6AlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20022900
_cell_length_b 5.20022900
_cell_length_c 5.20022900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5921109499208105e-16,
2.6001145,
3.8766043121720006
],
[
2.6001145,
1.323624687828,
2.402597318531298e-16
],
[
3.876604312172,
0,
2.6001145000000006
],
[
-1.5921109499208105e-16,
2.6001145,
1.323624687828
],
[
2.6001144999999997,
3.8766043... | [
[
5.200229,
0,
3.184221899841621e-16
],
[
-3.184221899841621e-16,
5.200229,
3.184221899841621e-16
],
[
0,
0,
5.200229
]
] | [
41,
41,
41,
41,
41,
41,
13,
31
] | [
1,
1,
1
] | -0.174357 | 0 | 0.049075 | 200 | 200 | [
"Al",
"Ga",
"Nb"
] |
mp-1185198 | mp-1185198 | LaEuAg2 | # generated using pymatgen
data_LaEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42414682
_cell_length_b 5.42414682
_cell_length_c 5.42414682
_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_LaEuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67090200
_cell_length_b 7.67090200
_cell_length_c 7.67090200
_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
],
[
3.1316326266510526,
2.214398666489998,
5.424146819999999
],
[
1.5658163133255276,
1.1071993332449985,
2.7120734100000004
],
[
4.697448939976579,
3.3215979997349976,
8.13622023
]
] | [
[
4.697448939976579,
0,
2.7120734099999995
],
[
1.5658163133255252,
4.428797332979998,
2.71207341
],
[
0,
0,
5.424146819999999
]
] | [
57,
63,
47,
47
] | [
1,
1,
1
] | -0.283475 | 0 | 0 | 225 | 225 | [
"Ag",
"Eu",
"La"
] |
mp-755311 | mp-755311 | NaLuO2 | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88324823
_cell_length_b 5.88324823
_cell_length_c 5.88324817
_cell_angle_alpha 32.90924654
_cell_angle_beta 32.90924654
_cell_angle_gamma 32.90925163
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33292974
_cell_length_b 3.33292974
_cell_length_c 16.67897555
_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
],
[
2.3276117450867617,
1.4220637103947522,
3.885695956421811
],
[
1.0963144423828453,
0.66979769585077,
2.171359666133139
],
[
3.558909047790679,
2.174329724938735,
5.600032246710485
]
] | [
[
3.196427259826446,
0,
0.9440718714218111
],
[
1.4587962303470772,
2.844127420789505,
0.9440718714218114
],
[
0,
0,
5.88324817
]
] | [
11,
71,
8,
8
] | [
1,
1,
1
] | -3.245642 | 4.0586 | 0 | 166 | 166 | [
"Lu",
"Na",
"O"
] |
mp-567537 | mp-567537 | TaI4 | # generated using pymatgen
data_TaI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64861000
_cell_length_b 11.11984648
_cell_length_c 11.26941701
_cell_angle_alpha 98.15319544
_cell_angle_beta 88.41856234
_cell_angle_gamma 105.53493133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64861000
_cell_length_b 11.11984648
_cell_length_c 11.26941701
_cell_angle_alpha 98.15319544
_cell_angle_beta 88.41856234
_cell_angle_gamma 105.53493133
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.527564400289702,
9.640802136476879,
10.903422998518106
],
[
7.053910242587097,
0.9679301225845011,
2.1540991971274885
],
[
3.415403657704505,
7.147750055597454,
9.253861447441599
],
[
7.166070985172296,
3.460982203463925,
3.803660748203997
],
[
... | [
[
7.64569670919405,
0,
0.21108472971602052
],
[
2.9357779336827505,
10.608732259061378,
1.5770204559295753
],
[
0,
0,
11.26941701
]
] | [
73,
73,
73,
73,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.757976 | 0.5979 | 0.005036 | 2 | 2 | [
"I",
"Ta"
] |
mp-9930 | mp-9930 | UPSe | # generated using pymatgen
data_UPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87558500
_cell_length_b 3.87558500
_cell_length_c 8.31763400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | # generated using pymatgen
data_UPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87558500
_cell_length_b 3.87558500
_cell_length_c 8.31763400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | [
[
-1.1865556912683737e-16,
1.9377925,
6.1967288239739995
],
[
1.9377925,
0,
2.1209051760260005
],
[
1.9377924999999998,
1.9377925,
2.3731113825367475e-16
],
[
0,
0,
0
],
[
1.9377925,
0,
5.273654437922
],
[
-1.1865556912683737e-16,
... | [
[
3.875585,
0,
2.3731113825367475e-16
],
[
-2.3731113825367475e-16,
3.875585,
2.3731113825367475e-16
],
[
0,
0,
8.317634
]
] | [
92,
92,
15,
15,
34,
34
] | [
1,
1,
1
] | -1.131857 | 0 | 0 | 129 | 129 | [
"U",
"P",
"Se"
] |
mp-1023366 | mp-1023366 | CaYMg6 | # generated using pymatgen
data_CaYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74032000
_cell_length_b 6.74032000
_cell_length_c 4.63006600
_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_CaYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74032000
_cell_length_b 6.74032000
_cell_length_c 4.63006600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.315033,
3.37016,
3.3701600000000003
],
[
2.315033,
0,
1.4175488766852474e-16
],
[
2.315033,
3.37016,
3.4811767049924694e-16
],
[
2.3150329999999997,
6.74032,
3.3701600000000003
],
[
4.630066,
1.6461142100800001,
5.09420578992
],
[
... | [
[
4.630066,
0,
2.835097753370495e-16
],
[
-4.1272556566144435e-16,
6.74032,
4.1272556566144435e-16
],
[
0,
0,
6.74032
]
] | [
20,
39,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.051665 | 0 | 0.036594 | 123 | 123 | [
"Ca",
"Y",
"Mg"
] |
mp-22062 | mp-22062 | Yb4As6Rh7 | # generated using pymatgen
data_Yb4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23334035
_cell_length_b 7.23334035
_cell_length_c 7.23334035
_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_Yb4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35234200
_cell_length_b 8.35234200
_cell_length_c 8.35234200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.440892098500626e-16,
5.905997664297901,
3.616670175
],
[
5.1147440131074005,
2.9529988321489506,
-3.6166701758017594
],
[
3.4098293420716,
5.905997664297901,
-1.2055567255345068
],
[
1.7049146710358,
2.9529988321489506,
1.2055567247327468
],
[
... | [
[
6.819658684143201,
0,
-2.4111134510690126
],
[
-3.409829342071601,
5.905997664297901,
-2.4111134494654936
],
[
0,
0,
7.23334035
]
] | [
70,
70,
70,
70,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.955487 | 0 | 0 | 229 | 229 | [
"As",
"Rh",
"Yb"
] |
mp-1395 | mp-1395 | VRu | # generated using pymatgen
data_VRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01469400
_cell_length_b 3.01469400
_cell_length_c 3.01469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRu... | # generated using pymatgen
data_VRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01469400
_cell_length_b 3.01469400
_cell_length_c 3.01469400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRu... | [
[
1.507347,
1.507347,
1.5073470000000002
],
[
0,
0,
0
]
] | [
[
3.014694,
0,
1.8459676787543655e-16
],
[
-1.8459676787543655e-16,
3.014694,
1.8459676787543655e-16
],
[
0,
0,
3.014694
]
] | [
23,
44
] | [
1,
1,
1
] | -0.233706 | 0 | 0 | 221 | 221 | [
"V",
"Ru"
] |
mp-1215799 | mp-1215799 | Yb5Se7 | # generated using pymatgen
data_Yb5Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82297855
_cell_length_b 7.82297855
_cell_length_c 11.77883842
_cell_angle_alpha 64.02848343
_cell_angle_beta 64.02848343
_cell_angle_gamma 31.04630332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.07522999
_cell_length_b 4.18729200
_cell_length_c 11.77883842
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.03299153
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.227538711098369,
1.9751018213153229,
11.11862411660767
],
[
1.6423299141265157,
5.404318396563706,
2.5127686770243898
],
[
4.3823031498520555,
6.6506434360017295,
10.326422955573607
],
[
1.487565475372829,
0.7287767818772971,
3.3049698380584513
],
... | [
[
4.109603690498879,
0,
0.802852280385374
],
[
1.7602649347260046,
7.379420217879027,
1.9090882644059224
],
[
0,
0,
10.91945224884076
]
] | [
70,
70,
70,
70,
70,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.85831 | 1.048 | 0.076498 | 12 | 12 | [
"Se",
"Yb"
] |
mp-762019 | mp-762019 | LiV(CO3)2 | # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76796134
_cell_length_b 5.76796134
_cell_length_c 5.76796132
_cell_angle_alpha 48.00555963
_cell_angle_beta 48.00555963
_cell_angle_gamma 48.00556224
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiV(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69259388
_cell_length_b 4.69259388
_cell_length_c 15.27622633
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.002606391680969,
1.9636555888123428,
4.792838458141018
],
[
1.4707306575603887,
0.9618338532008841,
2.465077312210197
],
[
4.534482125801549,
2.965477324423802,
7.120599604071839
],
[
1.4335107630111523,
2.9158361111386255,
... | [
[
4.286805107222652,
0,
1.9088577981410184
],
[
1.7184076761392857,
3.9273111776246856,
1.9088577981410184
],
[
0,
0,
5.76796132
]
] | [
3,
23,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.141903 | 1.9881 | 0 | 148 | 148 | [
"C",
"Li",
"O",
"V"
] |
mp-1104965 | mp-1104965 | Y3Ga8Rh3 | # generated using pymatgen
data_Y3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17850664
_cell_length_b 8.17850664
_cell_length_c 8.17850664
_cell_angle_alpha 150.07435315
_cell_angle_beta 105.89536918
_cell_angle_gamma 81.92003617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22325400
_cell_length_b 9.85582000
_cell_length_c 12.35228000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.833581504745772,
3.8520037611131728,
5.754429817190023
],
[
2.0192830227749736,
6.368440778173187,
8.801339745341672
],
[
3.647879986716571,
1.335566744053158,
2.7075198890383745
],
[
2.0757793141441927,
2.6108727412674644,
8.589935972700601
],
[
... | [
[
4.080058485475013,
0,
1.0904114358655561
],
[
1.587104524016531,
7.7040075222263456,
2.239941559025647
],
[
0,
0,
8.178506639488843
]
] | [
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45
] | [
1,
1,
1
] | -0.71088 | 0 | 0.038484 | 71 | 71 | [
"Ga",
"Rh",
"Y"
] |
mp-864735 | mp-864735 | Mn3Ir | # generated using pymatgen
data_Mn3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17394765
_cell_length_b 5.17394765
_cell_length_c 4.05103300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17394765
_cell_length_b 5.17394765
_cell_length_c 4.05103300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0382747500000016,
3.779041348708847,
-1.3715439698673628
],
[
3.0382747500000007,
1.403457913541747,
-1.0998237423646918e-7
],
[
3.0382747500000016,
3.779041348708847,
1.3715433775760877
],
[
1.0127582500000003,
0.701728956770873,
3.9585174437305377
... | [
[
4.051033,
0,
2.48054229834515e-16
],
[
1.7154936938641002e-15,
4.48077030547972,
-2.586974176136825
],
[
0,
0,
5.17394765
]
] | [
25,
25,
25,
25,
25,
25,
77,
77
] | [
1,
1,
1
] | -0.150072 | 0 | 0 | 194 | 194 | [
"Mn",
"Ir"
] |
mp-1371 | mp-1371 | Sn3Pd | # generated using pymatgen
data_Sn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33708146
_cell_length_b 9.33708146
_cell_length_c 6.59959000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.78866043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57207800
_cell_length_b 17.47947801
_cell_length_c 6.59959000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9853922889307177,
2.22971767863,
-0.37049590284734485
],
[
4.061206006064506,
1.0700773213700001,
7.810115800974307
],
[
2.0904214282030718,
5.529512678630001,
8.551107606668998
],
[
5.166235145336859,
4.36987232137,
7.39463785049065
],
[
0.994... | [
[
6.151627434267576,
0,
-2.3129395123566963
],
[
1.0612950157579433e-15,
6.59959,
4.0410833845924404e-16
],
[
0,
0,
9.33708146
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.292651 | 0 | 0.001153 | 64 | 64 | [
"Sn",
"Pd"
] |
mp-1216747 | mp-1216747 | Tl2Co3NiSe4 | # generated using pymatgen
data_Tl2Co3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39066149
_cell_length_b 7.39066149
_cell_length_c 5.44867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.71402189
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tl2Co3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45167800
_cell_length_b 13.73924001
_cell_length_c 5.44867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.081749556725,
2.5336674068237413,
2.689981187023678
],
[
1.366925443275,
1.2492329871583073e-16,
3.6953307449999997
],
[
2.7243375000000003,
2.5336674068237417,
-1.0053495579763223
],
[
5.448675,
2.5336674068237417,
-1.005349557976322
],
[
2.72... | [
[
5.448675,
0,
3.336351199172102e-16
],
[
8.148895887321455e-16,
5.067334813647483,
-2.010699115952645
],
[
0,
0,
7.390661489999999
]
] | [
81,
81,
27,
27,
27,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.42231 | 0 | 0.043124 | 21 | 21 | [
"Co",
"Ni",
"Se",
"Tl"
] |
mp-1216047 | mp-1216047 | Y2AsS | # generated using pymatgen
data_Y2AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92792654
_cell_length_b 6.92792654
_cell_length_c 6.92792673
_cell_angle_alpha 33.89921821
_cell_angle_beta 33.89921821
_cell_angle_gamma 33.89921606
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y2AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03940415
_cell_length_b 4.03940415
_cell_length_c 19.57077270
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4003235592150203,
0.8585869676981155,
2.333225894965522
],
[
4.216135116068326,
2.5850587465227433,
6.949920571672489
],
[
0,
0,
0
],
[
2.8082293376416736,
1.7218228571104295,
4.641573233319006
]
] | [
[
3.863938681436803,
0,
1.1776098683190042
],
[
1.7525199938465437,
3.443645714220859,
1.1776098683190042
],
[
0,
0,
6.92792673
]
] | [
39,
39,
33,
16
] | [
1,
1,
1
] | -1.929753 | 0 | 0 | 166 | 166 | [
"As",
"S",
"Y"
] |
mp-5468 | mp-5468 | Na3AlF6 | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69065143
_cell_length_b 5.69065143
_cell_length_c 5.69065143
_cell_angle_alpha 121.69408005
_cell_angle_beta 118.46547661
_cell_angle_gamma 89.88467009
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3AlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54432000
_cell_length_b 5.82212800
_cell_length_c 8.05589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7257099741062873,
1.031504333933912,
2.596895424423287
],
[
4.777588325643866,
3.687266064124203,
8.506962027925866
],
[
3.2516491498750772,
2.3593851990290573,
5.551928726174577
],
[
0,
0,
0
],
[
4.999940944780733,
3.6904134839797083,
... | [
[
4.841978394059724,
0,
2.7008756968789283
],
[
1.6613199056904306,
4.718770398058115,
2.712330326329783
],
[
0,
0,
5.690651429140441
]
] | [
11,
11,
11,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.335136 | 5.893 | 0.059732 | 71 | 71 | [
"Al",
"F",
"Na"
] |
mp-9062 | mp-9062 | RbS | # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96560552
_cell_length_b 8.96560552
_cell_length_c 6.19737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96560552
_cell_length_b 8.96560552
_cell_length_c 6.19737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
3.0986850000000032,
7.764442419163196,
-1.7546322419363323
],
[
3.098685000000001,
2.362665477054427,
7.601519872950126
],
[
3.0986850000000024,
5.4017769421087705,
3.118716924118825
],
[
2.9726701210628854e-15,
7.764442419163196,
1.2574705197739093
],... | [
[
6.19737,
0,
3.794794666815916e-16
],
[
2.9726701210628854e-15,
7.764442419163196,
-4.482803242433692
],
[
0,
0,
8.965605520000002
]
] | [
37,
37,
37,
37,
37,
37,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.159939 | 1.5781 | 0 | 189 | 189 | [
"Rb",
"S"
] |
mp-972479 | mp-972479 | Sm3Sc | # generated using pymatgen
data_Sm3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11136037
_cell_length_b 6.11136037
_cell_length_c 6.11136037
_cell_angle_alpha 131.39488832
_cell_angle_beta 131.39488832
_cell_angle_gamma 71.18643058
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03032200
_cell_length_b 5.03032200
_cell_length_c 9.93914601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.2047030062116226,
1.1220575654075395,
0.9854259427630138
],
[
0.44498979406390105,
3.3661726962226193,
0.9854259426436053
],
[
1.8248464001377616,
2.244115130815079,
4.041106127703309
],
[
0,
0,
0
]
] | [
[
4.584559612285482,
0,
-2.0702542421772807
],
[
-0.9348668120099594,
4.488230261630159,
-2.070254242416098
],
[
0,
0,
6.111360369999999
]
] | [
62,
62,
62,
21
] | [
1,
1,
1
] | 0.043623 | 0 | 0.043623 | 139 | 139 | [
"Sc",
"Sm"
] |
mp-1184521 | mp-1184521 | GdErZn2 | # generated using pymatgen
data_GdErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04593945
_cell_length_b 5.04593945
_cell_length_c 5.04593945
_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_GdErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13603601
_cell_length_b 7.13603601
_cell_length_c 7.13603601
_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
],
[
2.913274499772054,
2.0599961542466643,
5.0459394500000005
],
[
4.36991174965808,
3.0899942313699973,
7.568909175
],
[
1.456637249886028,
1.0299980771233321,
2.522969725000001
]
] | [
[
4.369911749658079,
0,
2.522969725
],
[
1.456637249886026,
4.11999230849333,
2.5229697250000003
],
[
0,
0,
5.04593945
]
] | [
64,
68,
30,
30
] | [
1,
1,
1
] | -0.841229 | 0 | 0 | 225 | 225 | [
"Er",
"Gd",
"Zn"
] |
mp-22649 | mp-22649 | VCdO3 | # generated using pymatgen
data_VCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32223400
_cell_length_b 5.40324600
_cell_length_c 7.60305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32223400
_cell_length_b 5.40324600
_cell_length_c 7.60305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.661117,
0,
3.8015295
],
[
-1.654266979726435e-16,
2.701623,
3.8015295
],
[
-1.654266979726435e-16,
2.701623,
1.654266979726435e-16
],
[
2.661117,
0,
1.6294642081033037e-16
],
[
0.047224182281999684,
5.214634891878,
5.7022942500000005
... | [
[
5.322234,
0,
3.2589284162066073e-16
],
[
-3.30853395945287e-16,
5.403246,
3.30853395945287e-16
],
[
0,
0,
7.603059
]
] | [
23,
23,
23,
23,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.008933 | 0.3733 | 0.07018 | 62 | 62 | [
"Cd",
"O",
"V"
] |
mp-1284172 | mp-1284172 | Mn2CuO4 | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95877980
_cell_length_b 5.95877906
_cell_length_c 6.10117745
_cell_angle_alpha 120.79781246
_cell_angle_beta 120.79763494
_cell_angle_gamma 87.22966134
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10072373
_cell_length_b 6.10072373
_cell_length_c 8.22081515
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.000019358611741706133,
0.0002939584678925443,
2.9793451783124687
],
[
-0.93025486156998,
2.4496147046442327,
4.541056106313512
],
[
-0.930294731059621,
2.449526517103865,
1.5621982564755985
],
[
1.6894727315029152,
2.4495314164116637,
3.123423935418339... | [
[
5.240293248976908,
0,
-2.8358604144419006
],
[
-1.8608119913807692,
4.899307798213237,
-2.8349147691754144
],
[
0,
0,
5.958779060000001
]
] | [
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.656861 | 0 | 0.051023 | 141 | 141 | [
"Cu",
"Mn",
"O"
] |
mp-1216617 | mp-1216617 | Tl2GaCu3Se4 | # generated using pymatgen
data_Tl2GaCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54454038
_cell_length_b 7.54454038
_cell_length_c 5.65248500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.84755474
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tl2GaCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67107600
_cell_length_b 13.98282000
_cell_length_c 5.65248500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.247350711305001,
2.627649629329513,
2.706562360605628
],
[
1.405134288695,
3.073231842183627e-16,
3.7722701900000004
],
[
0,
0,
0
],
[
2.8262425000000007,
2.627649629329513,
6.478832550605628
],
[
5.652485,
2.627649629329513,
6.47883255... | [
[
5.652485,
0,
3.4611488312392136e-16
],
[
8.451165768678415e-16,
5.255299258659026,
-2.131415658788745
],
[
0,
0,
7.544540380000001
]
] | [
81,
81,
31,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.502177 | 0.2924 | 0.043878 | 21 | 21 | [
"Cu",
"Ga",
"Se",
"Tl"
] |
mp-676241 | mp-676241 | FeCl3 | # generated using pymatgen
data_FeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75502200
_cell_length_b 7.59163815
_cell_length_c 8.87734118
_cell_angle_alpha 95.03394140
_cell_angle_beta 94.08800204
_cell_angle_gamma 102.73573096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75502200
_cell_length_b 7.59163815
_cell_length_c 8.87734118
_cell_angle_alpha 95.03394140
_cell_angle_beta 94.08800204
_cell_angle_gamma 102.73573096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7120668566940161,
3.631767342471462,
0.8110025850673102
],
[
0.9407404264871675,
5.813291365791784,
5.173881666946774
],
[
0.26849659265257037,
1.7046527248212744,
1.6168873299541704
],
[
0.815313370098437,
7.314191262114531,
3.6830814936471197
],
... | [
[
3.7454682210882506,
0,
-0.26769016661434275
],
[
-1.7254889070887722,
7.362874588896313,
-0.6661348363762155
],
[
0,
0,
8.87734118
]
] | [
26,
26,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.140333 | 0.6658 | 0.024356 | 1 | 1 | [
"Fe",
"Cl"
] |
mp-1068053 | mp-1068053 | Ca2AgPd2 | # generated using pymatgen
data_Ca2AgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63318097
_cell_length_b 5.63318097
_cell_length_c 5.63318097
_cell_angle_alpha 132.56841973
_cell_angle_beta 117.31982841
_cell_angle_gamma 82.21667667
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2AgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53133200
_cell_length_b 5.85982400
_cell_length_c 8.48883999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2374135788454361,
1.4364102363457292,
2.8163835912198363
],
[
4.250144956335143,
3.3860239150869207,
7.224687730517365
],
[
0,
0,
0
],
[
3.053102893337972,
3.525344037721811,
4.316404080959256
],
[
2.4344556418426073,
1.2970901137108404,
... | [
[
4.148669102000118,
0,
1.8225022218220477
],
[
1.3388894331804622,
4.82243415143265,
2.585388129775468
],
[
0,
0,
5.633180970139685
]
] | [
20,
20,
47,
46,
46
] | [
1,
1,
1
] | -0.613281 | 0 | 0 | 71 | 71 | [
"Ag",
"Ca",
"Pd"
] |
mp-1228257 | mp-1228257 | Ba2YCu3PbO7 | # generated using pymatgen
data_Ba2YCu3PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53451165
_cell_length_b 14.53451165
_cell_length_c 3.90516777
_cell_angle_alpha 83.01371135
_cell_angle_beta 83.01371135
_cell_angle_gamma 15.35656404
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2YCu3PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 28.80838800
_cell_length_b 3.88392800
_cell_length_c 3.90516777
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.04981446
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.1591312103660343,
2.2086558778487664,
1.480483908955119
],
[
1.1759697896081205,
1.235625068503754,
8.722559734962415
],
[
1.6696795779137747,
1.7082482272615012,
12.384569727299706
],
[
0.5752370821207773,
0.7044448045636679,
4.2667250935383345
],
... | [
[
3.8491043735804626,
0,
-0.5189337302255376
],
[
-0.06403819733172567,
3.875643999095893,
-0.47499264562861543
],
[
0,
0,
14.53451165
]
] | [
56,
56,
39,
29,
29,
29,
82,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.135405 | 0 | 0 | 8 | 8 | [
"Ba",
"Cu",
"O",
"Pb",
"Y"
] |
mp-1069613 | mp-1069613 | Er2BiO2 | # generated using pymatgen
data_Er2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27260001
_cell_length_b 7.27260001
_cell_length_c 7.27260001
_cell_angle_alpha 149.27612760
_cell_angle_beta 149.27612760
_cell_angle_gamma 44.00501820
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85325000
_cell_length_b 3.85325000
_cell_length_c 13.48583600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.299453733949066,
2.4800846244130406,
1.0972286489667376
],
[
1.1356840238207704,
1.2248963499831884,
4.133799497579409
],
[
0,
0,
0
],
[
2.7165742310145093,
0.926245243599057,
2.6155140733489954
],
[
0.7185635267553271,
2.778735730797171,
... | [
[
3.715579583144101,
0,
-1.0207859315750802
],
[
-0.28044182537426426,
3.704980974396228,
-1.0207859318787758
],
[
0,
0,
7.27260001
]
] | [
68,
68,
83,
8,
8
] | [
1,
1,
1
] | -2.987058 | 0 | 0 | 139 | 139 | [
"Bi",
"Er",
"O"
] |
mp-1112901 | mp-1112901 | Cs2InHgI6 | # generated using pymatgen
data_Cs2InHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65423888
_cell_length_b 8.65423888
_cell_length_c 8.65423888
_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_Cs2InHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23894200
_cell_length_b 12.23894200
_cell_length_c 12.23894200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4982635734996617,
1.7665391140129478,
4.32711944
],
[
7.494790720498985,
5.299617342038843,
12.98135832
],
[
0,
0,
0
],
[
4.996527146999323,
3.5330782280258948,
8.65423888
],
[
3.7267646996595314,
5.328793502045881,
6.4549458076644814
... | [
[
7.494790720498987,
0,
4.327119440000001
],
[
2.4982635734996603,
7.066156456051791,
4.3271194400000015
],
[
0,
0,
8.654238879999998
]
] | [
55,
55,
49,
80,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.096361 | 0.3802 | 0.043728 | 225 | 225 | [
"Cs",
"Hg",
"I",
"In"
] |
mp-1216882 | mp-1216882 | U5SiS4 | # generated using pymatgen
data_U5SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75963416
_cell_length_b 6.75963416
_cell_length_c 6.75963416
_cell_angle_alpha 99.58599060
_cell_angle_beta 99.58599060
_cell_angle_gamma 131.83169011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U5SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72737801
_cell_length_b 8.72737801
_cell_length_c 5.51691600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5396660415946104,
1.2547568346357756,
5.600371173184785
],
[
0,
0,
0
],
[
4.015312372537515,
4.916431335219263,
4.536261076558878
],
[
5.548690938120148,
3.6683825821241194,
7.865439649785861
],
[
2.006287476011976,
2.502805587730919,
2... | [
[
5.036652276155989,
0,
2.2513320598594624
],
[
2.5183261379761355,
6.171188169855039,
1.125666029884201
],
[
0,
0,
6.75963416
]
] | [
92,
92,
92,
92,
92,
14,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.310643 | 0 | 0.043278 | 87 | 87 | [
"S",
"Si",
"U"
] |
mp-10798 | mp-10798 | HgSeO3 | # generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42747400
_cell_length_b 5.03819900
_cell_length_c 7.22977438
_cell_angle_alpha 89.64550569
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03819900
_cell_length_b 9.42747400
_cell_length_c 7.22977438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35449431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0690084716969133,
0.265197507830196,
6.349677135746002
],
[
3.991556028438212,
3.3496204932356677,
1.6359401357460006
],
[
4.013921528573337,
6.96443849430153,
3.077796864254
],
[
1.0913739718320388,
3.880015508896059,
7.791533864254
],
[
1.255... | [
[
5.038199,
0,
3.085007139408698e-16
],
[
0.044731000270250836,
7.229636002131726,
4.42696002651227e-16
],
[
0,
0,
9.427474
]
] | [
80,
80,
80,
80,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.041979 | 2.3238 | 0.006998 | 14 | 14 | [
"Hg",
"O",
"Se"
] |
mp-9808 | mp-9808 | Rb3NbO8 | # generated using pymatgen
data_Rb3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55767881
_cell_length_b 6.55767881
_cell_length_c 6.55767881
_cell_angle_alpha 113.33714786
_cell_angle_beta 113.33714786
_cell_angle_gamma 101.98866679
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20664200
_cell_length_b 7.20664200
_cell_length_c 8.25477000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7084528827746233,
2.7144269968390096,
2.597764761549382
],
[
0.44791736139857263,
4.071640495258515,
-0.6810746432998301
],
[
2.1563702441731962,
1.3572134984195046,
3.278839405150788
],
[
0,
0,
0
],
[
4.227524087312405,
0.2487283745743523... | [
[
6.021193371121015,
0,
-2.5977647612478054
],
[
-3.4169057655492465,
5.428853993678019,
-1.3621492869012357
],
[
0,
0,
6.55767881
]
] | [
37,
37,
37,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.679306 | 2.664 | 0 | 121 | 121 | [
"Rb",
"Nb",
"O"
] |
mp-1186682 | mp-1186682 | Pr2CdHg | # generated using pymatgen
data_Pr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48670880
_cell_length_b 5.48670880
_cell_length_c 5.48670880
_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_Pr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75937800
_cell_length_b 7.75937800
_cell_length_c 7.75937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.751629203967632,
3.3599092318095494,
8.2300632
],
[
1.583876401322544,
1.1199697439365162,
2.7433544
],
[
3.167752802645088,
2.2399394878730323,
5.4867088
],
[
0,
0,
0
]
] | [
[
4.751629203967632,
0,
2.7433544000000003
],
[
1.5838764013225444,
4.479878975746066,
2.7433544000000003
],
[
0,
0,
5.4867088
]
] | [
59,
59,
48,
80
] | [
1,
1,
1
] | -0.386298 | 0 | 0.009528 | 225 | 225 | [
"Cd",
"Hg",
"Pr"
] |
mp-1186000 | mp-1186000 | MnTc2As | # generated using pymatgen
data_MnTc2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24556669
_cell_length_b 4.24556669
_cell_length_c 4.24556669
_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_MnTc2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00413799
_cell_length_b 6.00413799
_cell_length_c 6.00413799
_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
],
[
3.676768607001012,
2.5998680148642324,
6.368350035
],
[
1.2255895356670043,
0.866622671621411,
2.1227833449999998
],
[
2.451179071334008,
1.733245343242822,
4.2455666899999995
]
] | [
[
3.6767686070010135,
0,
2.1227833449999998
],
[
1.2255895356670035,
3.466490686485643,
2.122783345
],
[
0,
0,
4.2455666899999995
]
] | [
25,
43,
43,
33
] | [
1,
1,
1
] | -0.128674 | 0 | 0.00661 | 225 | 225 | [
"As",
"Mn",
"Tc"
] |
mp-1224663 | mp-1224663 | GdAlGa | # generated using pymatgen
data_GdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44992603
_cell_length_b 4.44992603
_cell_length_c 3.71448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000050
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44992603
_cell_length_b 4.44992603
_cell_length_c 3.71448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7144840000000006,
1.2845829891750564,
2.2249630262101023
],
[
1.857242,
0,
1.1372327352710144e-16
],
[
1.857242000000001,
2.569165978350113,
2.2420202994149964e-8
]
] | [
[
3.714484,
0,
2.274465470542029e-16
],
[
1.475434267058891e-15,
3.853748967525169,
-2.2249629813696954
],
[
0,
0,
4.449926030000001
]
] | [
64,
13,
31
] | [
1,
1,
1
] | -0.568699 | 0 | 0.024129 | 187 | 187 | [
"Al",
"Ga",
"Gd"
] |
mp-867868 | mp-867868 | Sm2AgIr | # generated using pymatgen
data_Sm2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08386158
_cell_length_b 5.08386158
_cell_length_c 5.08386158
_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_Sm2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18966600
_cell_length_b 7.18966600
_cell_length_c 7.18966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.402753277603694,
3.11321669848487,
7.625792369999997
],
[
1.4675844258678974,
1.0377388994949555,
2.541930789999999
],
[
2.935168851735796,
2.0754777989899127,
5.083861579999999
],
[
0,
0,
0
]
] | [
[
4.402753277603694,
0,
2.5419307899999994
],
[
1.467584425867897,
4.150955597979827,
2.541930789999999
],
[
0,
0,
5.083861579999999
]
] | [
62,
62,
47,
77
] | [
1,
1,
1
] | -0.510667 | 0 | 0.028993 | 225 | 225 | [
"Sm",
"Ag",
"Ir"
] |
mp-1225559 | mp-1225559 | Eu(AlZn)2 | # generated using pymatgen
data_Eu(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24001100
_cell_length_b 4.24001100
_cell_length_c 6.26969382
_cell_angle_alpha 70.23668122
_cell_angle_beta 70.23668122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(AlZn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24001100
_cell_length_b 4.24001100
_cell_length_c 11.01275800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.863916015414504,
0.9892184201252511,
1.7011486294648224
],
[
0.6112211161438565,
2.967655260375753,
1.7011489681670011
],
[
1.3475127389851405,
1.534305467730028,
3.750387080787726
],
[
2.12762439257322,
2.422568212770977,
... | [
[
3.990263465049828,
0,
-1.4336982805351821
],
[
-0.5151263334914673,
3.9568736805010043,
-1.4336976031308246
],
[
0,
0,
6.26969348129783
]
] | [
63,
13,
13,
30,
30
] | [
1,
1,
1
] | -0.335661 | 0 | 0 | 139 | 139 | [
"Al",
"Eu",
"Zn"
] |
mp-1177011 | mp-1177011 | Li6Mn2OF11 | # generated using pymatgen
data_Li6Mn2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10698400
_cell_length_b 5.54054491
_cell_length_c 8.86631894
_cell_angle_alpha 85.94374385
_cell_angle_beta 73.26179623
_cell_angle_gamma 117.44350677
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li6Mn2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83408694
_cell_length_b 5.10698400
_cell_length_c 8.73374313
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.28370627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.015956771332161317,
1.873014691034393,
-0.12879133529831358
],
[
0.015956771465981887,
0.44757144878743643,
5.867181759979991
],
[
2.55633658967842,
4.362794766310632,
1.4216998361183881
],
[
0.0028496968280092923,
2.598963653154856,
2.692856739731635
... | [
[
5.106984,
0,
1.7002816228322582e-9
],
[
-2.553492000435713,
4.6411722796436585,
-1.623833850523208
],
[
0,
0,
8.733743132676782
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.881532 | 0 | 0.05183 | 5 | 5 | [
"F",
"Li",
"Mn",
"O"
] |
mp-1225744 | mp-1225744 | CuTeSe | # generated using pymatgen
data_CuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40034300
_cell_length_b 6.40034300
_cell_length_c 6.40034300
_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_CuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40034300
_cell_length_b 6.40034300
_cell_length_c 6.40034300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.26519898488,
3.1351440151200003,
6.335315515120001
],
[
3.13514401512,
6.3353155151200005,
3.2651989848800005
],
[
6.3353155151200005,
3.26519898488,
3.1351440151200007
],
[
0.06502748488000001,
0.06502748488000001,
0.06502748488000001
],
[
5.6... | [
[
6.400343,
0,
3.9190797841975843e-16
],
[
-3.9190797841975843e-16,
6.400343,
3.9190797841975843e-16
],
[
0,
0,
6.400343
]
] | [
29,
29,
29,
29,
52,
52,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.336751 | 0 | 0.003266 | 198 | 198 | [
"Cu",
"Se",
"Te"
] |
mp-569915 | mp-569915 | Er5Rh3 | # generated using pymatgen
data_Er5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18503814
_cell_length_b 8.18503814
_cell_length_c 6.25882100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18503814
_cell_length_b 8.18503814
_cell_length_c 6.25882100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.694115750000002,
5.332046166752133,
3.0784584299189093
],
[
1.56470525,
6.16038879426666e-16,
6.156916649518238
],
[
1.5647052500000007,
1.7564047127188334,
1.0140607798810821
],
[
4.69411575,
7.687852037544281e-18,
2.0281214904817597
],
[
6.25... | [
[
6.258821,
0,
3.8324225520431185e-16
],
[
2.713862116102375e-15,
7.088450879470967,
-4.092518930200008
],
[
0,
0,
8.185038139999998
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.757713 | 0 | 0.009829 | 193 | 193 | [
"Er",
"Rh"
] |
mp-865740 | mp-865740 | YbCdAu2 | # generated using pymatgen
data_YbCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94232850
_cell_length_b 4.94232850
_cell_length_c 4.94232850
_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_YbCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98950799
_cell_length_b 6.98950799
_cell_length_c 6.98950799
_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
],
[
2.853454689898559,
2.0176971610358287,
4.9423285
],
[
1.4267273449492792,
1.0088485805179135,
2.4711642499999993
],
[
4.280182034847838,
3.0265457415537433,
7.41349275
]
] | [
[
4.280182034847839,
0,
2.4711642499999997
],
[
1.426727344949279,
4.0353943220716575,
2.4711642499999997
],
[
0,
0,
4.9423285
]
] | [
70,
48,
79,
79
] | [
1,
1,
1
] | -0.667478 | 0 | 0 | 225 | 225 | [
"Au",
"Cd",
"Yb"
] |
mp-1187410 | mp-1187410 | Th3Hg | # generated using pymatgen
data_Th3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12214551
_cell_length_b 6.12214551
_cell_length_c 6.12214551
_cell_angle_alpha 133.16322894
_cell_angle_beta 133.16322894
_cell_angle_gamma 68.39792279
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86640000
_cell_length_b 4.86640000
_cell_length_c 10.12714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.139729874973535,
1.0965658931007038,
1.1269592213126856
],
[
0.488108210243671,
3.289697679302111,
1.1269592214160655
],
[
1.813919042608603,
2.1931317862014073,
-1.934113533635625
],
[
0,
0,
0
]
] | [
[
4.465540707338467,
0,
-1.9341135337390056
],
[
-0.8377026221212609,
4.3862635724028145,
-1.9341135335322441
],
[
0,
0,
6.12214551
]
] | [
90,
90,
90,
80
] | [
1,
1,
1
] | -0.057219 | 0 | 0.045871 | 139 | 139 | [
"Hg",
"Th"
] |
mp-973372 | mp-973372 | MgIn5 | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36111391
_cell_length_b 3.36111391
_cell_length_c 16.41064900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999814
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36111391
_cell_length_b 3.36111391
_cell_length_c 16.41064900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.456881363357426e-16,
1.940540002530119,
8.2053245
],
[
0,
0,
5.6333819461240005
],
[
2.456881363357426e-16,
1.940540002530119,
2.8361375921269993
],
[
0,
0,
0
],
[
2.456881363357426e-16,
1.940540002530119,
13.574511407873
],
[
0... | [
[
3.3611140044939862,
0,
9.521261065945023e-16
],
[
-1.6805570022469938,
2.910810003795178,
2.0580886957255724e-16
],
[
0,
0,
16.410649
]
] | [
12,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.000445 | 0 | 0.031159 | 187 | 187 | [
"In",
"Mg"
] |
mp-1227258 | mp-1227258 | CaLuMn2O6 | # generated using pymatgen
data_CaLuMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30593200
_cell_length_b 5.56098100
_cell_length_c 7.49695900
_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_CaLuMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30593200
_cell_length_b 5.56098100
_cell_length_c 7.49695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5944097344480004,
1.074398212143,
2.246496954239521e-16
],
[
5.247375734448,
4.4865827878569995,
3.7484795000000006
],
[
2.752786498716,
1.795935496893,
3.7484795000000006
],
[
0.09982049871599977,
3.765045503107,
2.366547889132983e-16
],
[
2.6... | [
[
5.305932,
0,
3.248946320146757e-16
],
[
-3.405118790884624e-16,
5.560981,
3.405118790884624e-16
],
[
0,
0,
7.496959
]
] | [
20,
20,
71,
71,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.794703 | 0 | 0.029601 | 31 | 31 | [
"Ca",
"Lu",
"Mn",
"O"
] |
mp-1867 | mp-1867 | Ta2Ni | # generated using pymatgen
data_Ta2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03258768
_cell_length_b 5.03258768
_cell_length_c 5.03258768
_cell_angle_alpha 103.53903838
_cell_angle_beta 103.53903838
_cell_angle_gamma 122.12609465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22859599
_cell_length_b 6.22859599
_cell_length_c 4.87000400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
5.327496152557024,
3.5997962298292605,
5.461714320957412
],
[
3.87274874310653,
2.20214123243036,
3.0603846483471537
],
[
2.5202466399718175,
2.2021412324303595,
5.5067076088072255
],
[
1.0654992305213242,
0.8044862350314589,
3.1053779361969664
],
[
... | [
[
4.261996921707674,
0,
2.3563363845790892
],
[
2.130998461370675,
4.40428246486072,
1.1781681925752903
],
[
0,
0,
5.03258768
]
] | [
73,
73,
73,
73,
28,
28
] | [
1,
1,
1
] | -0.235101 | 0 | 0 | 140 | 140 | [
"Ta",
"Ni"
] |
mp-571261 | mp-571261 | Pu | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51670797
_cell_length_b 3.96714963
_cell_length_c 3.33022654
_cell_angle_alpha 75.92014037
_cell_angle_beta 58.42337134
_cell_angle_gamma 45.65648830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_... | # generated using pymatgen
data_Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58553600
_cell_length_b 5.61298200
_cell_length_c 7.07792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu
_... | [
[
-0.42738640118208476,
2.0842505305456784,
1.1734170471620797
],
[
0,
0,
0
]
] | [
[
3.2301785156506946,
0,
-0.810157763794102
],
[
-1.6465747067930112,
2.7790007073942378,
-0.8101577691858598
],
[
0,
0,
3.96714963
]
] | [
94,
94
] | [
1,
1,
1
] | 0 | 0 | 0 | 70 | 70 | [
"Pu"
] |
mp-1221408 | mp-1221408 | Mn5In4SbPd10 | # generated using pymatgen
data_Mn5In4SbPd10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.71274393
_cell_length_b 18.71274393
_cell_length_c 18.71274458
_cell_angle_alpha 13.94779279
_cell_angle_beta 13.94779279
_cell_angle_gamma 13.94779454
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Mn5In4SbPd10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54409551
_cell_length_b 4.54409551
_cell_length_c 55.58376314
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.714889584806256,
2.7492976439972026,
17.593366516770384
],
[
3.3659846858789932,
1.9627381723718669,
9.908103978654053
],
[
0.6731969371757988,
0.39254763447437346,
13.209267543730808
],
[
2.0170797869517303,
1.1761787007465307,
2.222841440537717
],
... | [
[
4.51047626643996,
0,
0.5517316886540524
],
[
2.221493105318027,
3.9254763447437337,
0.5517316886540524
],
[
0,
0,
18.71274458
]
] | [
25,
25,
25,
25,
25,
49,
49,
49,
49,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.381716 | 0 | 0.006911 | 166 | 166 | [
"In",
"Mn",
"Pd",
"Sb"
] |
mp-866102 | mp-866102 | ErHg3 | # generated using pymatgen
data_ErHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64595760
_cell_length_b 6.64595760
_cell_length_c 4.99209900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64595760
_cell_length_b 6.64595760
_cell_length_c 4.99209900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2480247500000015,
3.8370455628813476,
-2.6586723494441104e-7
],
[
3.7440742500000006,
1.9185227814406745,
3.322978667066383
],
[
3.7440742500000015,
4.794940965381298,
-1.659130417291395
],
[
3.7440742500000006,
1.9212490023131006,
-0.00000345610131664... | [
[
4.992099,
0,
3.0567790306883513e-16
],
[
2.2035588807606095e-15,
5.755568344322021,
-3.3229791988008532
],
[
0,
0,
6.645957600000001
]
] | [
68,
68,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.325622 | 0 | 0 | 194 | 194 | [
"Er",
"Hg"
] |
mp-1102532 | mp-1102532 | NbGeRh | # generated using pymatgen
data_NbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87668200
_cell_length_b 6.50736000
_cell_length_c 7.50787800
_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_NbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87668200
_cell_length_b 6.50736000
_cell_length_c 7.50787800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9691704999999997,
6.32490664032,
2.4149314823340005
],
[
0.9691704999999998,
3.07122664032,
1.3390075176660003
],
[
2.9075115,
0.18245335968,
5.092946517666
],
[
2.9075115,
3.4361333596800003,
6.168870482334
],
[
0.9691704999999997,
4.81236... | [
[
3.876682,
0,
2.37378310130608e-16
],
[
-3.98460879744976e-16,
6.50736,
3.98460879744976e-16
],
[
0,
0,
7.507878
]
] | [
41,
41,
41,
41,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.608416 | 0 | 0 | 62 | 62 | [
"Ge",
"Nb",
"Rh"
] |
mp-774736 | mp-774736 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07670857
_cell_length_b 6.98766041
_cell_length_c 6.07262523
_cell_angle_alpha 64.37470551
_cell_angle_beta 89.77187120
_cell_angle_gamma 115.89405815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57375708
_cell_length_b 8.60796247
_cell_length_c 6.96750604
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.80044444
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.388398020830991,
2.5863209218364345,
3.5676883437310014
],
[
5.094566449786516,
1.2496607537462832,
0.08559837772210556
],
[
-0.8677196205576323,
4.08942285226685,
1.6551965008282192
],
[
0.7736198598665953,
2.7537820451072452,
-1.806080848395335
],
... | [
[
5.469863415214767,
0,
-2.6376829610337174
],
[
-1.2889713036200638,
5.330549236768589,
-2.617285780640175
],
[
0,
0,
6.967506037931235
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.903836 | 1.6984 | 0.005219 | 9 | 9 | [
"Li",
"Cu",
"S"
] |
mp-1206010 | mp-1206010 | K2CeF6 | # generated using pymatgen
data_K2CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76416400
_cell_length_b 6.63236202
_cell_length_c 6.63236202
_cell_angle_alpha 120.00000018
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63236201
_cell_length_b 6.63236201
_cell_length_c 3.76416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8820819999999998,
1.9145979953323293,
3.3161810160148875
],
[
1.8820819999999998,
3.8291959906646573,
1.2029774759124922e-8
],
[
0,
0,
0
],
[
1.8820819999999998,
4.435920607797501,
-2.5610799477251227
],
[
1.882082,
1.3078733781994856,
... | [
[
3.764164,
0,
2.304885697032849e-16
],
[
-3.517059459956513e-16,
5.743793985996986,
-3.3161809919553376
],
[
0,
0,
6.6323620199999995
]
] | [
19,
19,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.665695 | 2.1176 | 0 | 189 | 189 | [
"Ce",
"F",
"K"
] |
mp-1220385 | mp-1220385 | NbSiGe | # generated using pymatgen
data_NbSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91592617
_cell_length_b 4.91592617
_cell_length_c 6.72432400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91592617
_cell_length_b 4.91592617
_cell_length_c 6.72432400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.673177446343974,
2.1207100874380624,
3.3621620000000014
],
[
2.4579629980640876,
0.015896821665084535,
5.603601091892001
],
[
1.2427485497842001,
2.1207100874380624,
1.120722908108001
],
[
1.1969222876482937,
0.6910434375615729,
3.3621620000000005
],... | [
[
4.915925996128175,
0,
1.3925684974511535e-15
],
[
-2.457962998064088,
4.25731699654121,
3.0101366244676034e-16
],
[
0,
0,
6.724324
]
] | [
41,
41,
41,
14,
14,
14,
32,
32,
32
] | [
1,
1,
1
] | -0.397759 | 0 | 0.024876 | 153 | 153 | [
"Ge",
"Nb",
"Si"
] |
mp-1222750 | mp-1222750 | Li2GeSb2Te5 | # generated using pymatgen
data_Li2GeSb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.14034464
_cell_length_b 18.14034464
_cell_length_c 18.14034399
_cell_angle_alpha 13.72567977
_cell_angle_beta 13.72567977
_cell_angle_gamma 13.72567851
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Li2GeSb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33528616
_cell_length_b 4.33528616
_cell_length_c 53.90050781
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.645579988611704,
1.5421767205380938,
14.29927013495192
],
[
5.054546938191235,
2.9464256059164295,
12.424150853548081
],
[
0.036218641748339844,
0.021112779199357938,
17.8394129648647
],
[
1.2574171771214484,
0.7329808612511529,
7.692800353131297
],
... | [
[
4.304224283237686,
0,
0.5180354869245959
],
[
2.1209383472998065,
3.745392797473469,
0.5180354869245959
],
[
0,
0,
18.14034399
]
] | [
3,
3,
32,
51,
51,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.542883 | 0.0333 | 0.062785 | 160 | 160 | [
"Ge",
"Li",
"Sb",
"Te"
] |
mp-1247422 | mp-1247422 | Zn4SnN4 | # generated using pymatgen
data_Zn4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99202675
_cell_length_b 5.86591487
_cell_length_c 9.02746014
_cell_angle_alpha 67.65494897
_cell_angle_beta 89.58079297
_cell_angle_gamma 88.98494778
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86591487
_cell_length_b 5.99202675
_cell_length_c 8.69708454
_cell_angle_alpha 89.75054119
_cell_angle_beta 106.25086921
_cell_angle_gamma 91.01505222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.394654170259186,
3.930481447516523,
8.639722170689964
],
[
1.3398539634753521,
2.0606038235606317,
1.7249894414021318
],
[
1.2192144272684027,
5.211249665682124,
8.593628438708976
],
[
4.515293706466138,
0.7798356053950289,
1.7710831733831207
],
[
... | [
[
5.631545814252656,
0,
1.6415386087632862
],
[
0.10296231948188433,
5.991085271077154,
0.02608846804345337
],
[
0,
0,
8.697084535285358
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.044137 | 0.2091 | 0.035929 | 2 | 2 | [
"N",
"Sn",
"Zn"
] |
mp-1213226 | mp-1213226 | CsPO3 | # generated using pymatgen
data_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39177500
_cell_length_b 6.94380100
_cell_length_c 14.08548147
_cell_angle_alpha 65.66202136
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94380100
_cell_length_b 4.39177500
_cell_length_c 14.08548147
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.33797864
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.78806565745,
5.005411553974656,
4.8168215543777055
],
[
1.6037093425499998,
1.911206938443469,
7.453515721836548
],
[
0.5921781574499997,
5.3695161846525306,
0.7045385159001492
],
[
3.7995968425499997,
1.5471023077655934,
11.565798760314104
],
[
... | [
[
4.391775,
0,
2.6891865981626836e-16
],
[
-4.235207348831624e-16,
6.916618492418125,
-0.6138085678292727
],
[
0,
0,
12.884145844043525
]
] | [
55,
55,
55,
55,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.676932 | 5.1789 | 0 | 14 | 14 | [
"Cs",
"O",
"P"
] |
mp-1180113 | mp-1180113 | NaVCu3Se4 | # generated using pymatgen
data_NaVCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87704800
_cell_length_b 5.87704800
_cell_length_c 5.87704800
_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_NaVCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87704800
_cell_length_b 5.87704800
_cell_length_c 5.87704800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.938524,
2.938524,
2.9385240000000006
],
[
0,
0,
0
],
[
-1.7993270054088386e-16,
2.938524,
1.7993270054088386e-16
],
[
0,
0,
2.938524
],
[
2.938524,
0,
1.7993270054088386e-16
],
[
1.359102612288,
1.359102612288,
1.3591026... | [
[
5.877048,
0,
3.5986540108176773e-16
],
[
-3.5986540108176773e-16,
5.877048,
3.5986540108176773e-16
],
[
0,
0,
5.877048
]
] | [
11,
23,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.702743 | 0 | 0.071432 | 215 | 215 | [
"Cu",
"Na",
"Se",
"V"
] |
mp-1232237 | mp-1232237 | ScSe2 | # generated using pymatgen
data_ScSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95085200
_cell_length_b 3.95085200
_cell_length_c 7.93330900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95085200
_cell_length_b 3.95085200
_cell_length_c 7.93330900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.2095995639262295e-16,
1.975426,
5.765738581784
],
[
1.975426,
0,
2.1675704182160005
],
[
-1.2095995639262295e-16,
1.975426,
2.96158358279
],
[
1.975426,
0,
4.97172541721
],
[
0,
0,
0
],
[
1.9754259999999997,
1.975426,
2... | [
[
3.950852,
0,
2.419199127852459e-16
],
[
-2.419199127852459e-16,
3.950852,
2.419199127852459e-16
],
[
0,
0,
7.933309
]
] | [
21,
21,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.584431 | 0 | 0.073452 | 129 | 129 | [
"Sc",
"Se"
] |
mp-1220197 | mp-1220197 | NdAlCu4 | # generated using pymatgen
data_NdAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33828935
_cell_length_b 5.33828935
_cell_length_c 4.05475900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999192
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33828935
_cell_length_b 5.33828935
_cell_length_c 4.05475900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.054759000000001,
1.541031522087201,
2.6691444576797307
],
[
0,
0,
0
],
[
1.1799890099045623e-15,
3.0820630441744017,
-4.3464053721545127e-7
],
[
2.0273795000000012,
3.848078993173508,
-1.3267843160044466
],
[
2.0273795000000003,
1.550026523... | [
[
4.054759,
0,
2.482823815331961e-16
],
[
1.7699835148568434e-15,
4.623094566261603,
-2.6691453269608063
],
[
0,
0,
5.33828935
]
] | [
60,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.222215 | 0 | 0.018005 | 187 | 187 | [
"Al",
"Cu",
"Nd"
] |
mp-1183060 | mp-1183060 | AcHgRh2 | # generated using pymatgen
data_AcHgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92155371
_cell_length_b 4.92155371
_cell_length_c 4.92155371
_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_AcHgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96012800
_cell_length_b 6.96012800
_cell_length_c 6.96012800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8414603592997016,
2.0092158885335816,
4.9215537099999995
],
[
0,
0,
0
],
[
4.262190538949552,
3.013823832800373,
7.382330565
],
[
1.4207301796498504,
1.0046079442667908,
2.460776855
]
] | [
[
4.262190538949553,
0,
2.4607768549999998
],
[
1.4207301796498495,
4.018431777067165,
2.460776855
],
[
0,
0,
4.9215537099999995
]
] | [
89,
80,
45,
45
] | [
1,
1,
1
] | -0.3135 | 0 | 0 | 225 | 225 | [
"Ac",
"Hg",
"Rh"
] |
mp-22583 | mp-22583 | KInP2S7 | # generated using pymatgen
data_KInP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75797018
_cell_length_b 6.75797018
_cell_length_c 6.52557194
_cell_angle_alpha 84.12245043
_cell_angle_beta 84.12245043
_cell_angle_gamma 97.82257425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KInP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88303800
_cell_length_b 10.18686800
_cell_length_c 6.52557194
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.96380004
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5209721539894834,
6.095475168884442,
-0.6155268056508636
],
[
6.095228300267068,
3.331272795144258,
2.242602672879702
],
[
5.168554146149846,
6.3936365628434775,
2.818829221841583
],
[
0.2767368424114757,
2.404571120511054,
-0.13176331219520954
],
... | [
[
6.491267128112582,
0,
-0.668236646406338
],
[
-0.7903799196236776,
6.6482651168175915,
-0.9197996917434164
],
[
0,
0,
6.757970180000001
]
] | [
19,
49,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.82332 | 2.1283 | 0 | 5 | 5 | [
"In",
"K",
"P",
"S"
] |
mp-1184647 | mp-1184647 | HfZrCo2 | # generated using pymatgen
data_HfZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47341206
_cell_length_b 4.47341206
_cell_length_c 4.47341206
_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_HfZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32636001
_cell_length_b 6.32636001
_cell_length_c 6.32636001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.582725657037119,
1.8262628260354266,
4.473412059999999
],
[
0,
0,
0
],
[
1.291362828518559,
0.9131314130177133,
2.2367060299999997
],
[
3.8740884855556774,
2.7393942390531407,
6.71011809
]
] | [
[
3.8740884855556774,
0,
2.2367060300000006
],
[
1.291362828518559,
3.652525652070855,
2.23670603
],
[
0,
0,
4.473412059999999
]
] | [
72,
40,
27,
27
] | [
1,
1,
1
] | -0.343115 | 0 | 0.001979 | 225 | 225 | [
"Co",
"Hf",
"Zr"
] |
mp-12803 | mp-12803 | BaEr2F8 | # generated using pymatgen
data_BaEr2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33111509
_cell_length_b 6.33111509
_cell_length_c 4.29229545
_cell_angle_alpha 84.96977683
_cell_angle_beta 84.96977683
_cell_angle_gamma 112.86232445
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaEr2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00143400
_cell_length_b 10.55045000
_cell_length_c 4.29229545
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.12408902
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6150273596625706,
3.9071522889178363,
0.20277286602119393
],
[
1.8869625427670238,
1.8750537859620495,
3.2922355441846167
],
[
4.072929983086845,
1.5157243716447135,
3.6503584054561418
],
[
-0.5709400806572507,
4.26648170323517... | [
[
4.275764040559725,
0,
-0.37635368942933695
],
[
-0.7737741381301306,
5.782206074879886,
-2.4597529903648514
],
[
0,
0,
6.331115089999999
]
] | [
56,
68,
68,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.420433 | 7.2197 | 0 | 12 | 12 | [
"Ba",
"Er",
"F"
] |
mp-632403 | mp-632403 | CdCl2 | # generated using pymatgen
data_CdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20160666
_cell_length_b 4.20160666
_cell_length_c 4.99535630
_cell_angle_alpha 88.92565617
_cell_angle_beta 88.92565617
_cell_angle_gamma 89.79916471
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95237400
_cell_length_b 5.93154600
_cell_length_c 4.99535630
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.51678404
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0.6794605448019242,
3.532534374406868,
0.07877902561424162
],
[
0.7264760859394863,
1.3885102083541365,
1.3953650524128836
],
[
2.8233257174550097,
3.4787551292306227,
3.757549298815599
]
] | [
[
4.200868052019681,
0,
0.07877902561424162
],
[
0.013252840858252724,
4.200847147027468,
0.07877902561424162
],
[
0,
0,
4.9953563
]
] | [
48,
17,
17
] | [
1,
1,
1
] | -1.431837 | 2.8987 | 0.064165 | 5 | 5 | [
"Cd",
"Cl"
] |
mp-30711 | mp-30711 | Nd2Zn17 | # generated using pymatgen
data_Nd2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85813125
_cell_length_b 6.85813125
_cell_length_c 6.85813199
_cell_angle_alpha 82.65474357
_cell_angle_beta 82.65474357
_cell_angle_gamma 82.65474520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05767818
_cell_length_b 9.05767818
_cell_length_c 13.31093925
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.54169346651311,
2.2681977529593627,
2.8903633065716168
],
[
5.0311870675052335,
4.489812540962722,
5.721365963286103
],
[
4.921917974279882,
4.39230121043172,
2.244927844391217
],
[
4.5450476275855625,
1.0890601168758383,
5.16853779123914
],
[
... | [
[
6.801851835143533,
0,
0.8767986399288595
],
[
0.7710286988748111,
6.758010293922085,
0.8767986399288596
],
[
0,
0,
6.85813199
]
] | [
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.267604 | 0 | 0 | 166 | 166 | [
"Nd",
"Zn"
] |
mp-1205995 | mp-1205995 | HoMgGa | # generated using pymatgen
data_HoMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28809439
_cell_length_b 7.28809439
_cell_length_c 4.39894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000354
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28809439
_cell_length_b 7.28809439
_cell_length_c 4.39894400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0228836570224529e-15,
2.6717129493043736,
1.5425144105727842
],
[
4.398944,
8.668422943961837e-17,
4.2030658989961704
],
[
1.3935843477648544e-15,
3.6399617124682666,
-2.1015327246042985
],
[
2.199472000000002,
4.766728184762581,
2.752072193307346
],... | [
[
4.398944,
0,
2.6935763446142275e-16
],
[
2.4164680047873073e-15,
6.31167466177264,
-3.6440468050353463
],
[
0,
0,
7.28809439
]
] | [
67,
67,
67,
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.487204 | 0 | 0 | 189 | 189 | [
"Ga",
"Ho",
"Mg"
] |
mp-1222802 | mp-1222802 | LaNdCuO4 | # generated using pymatgen
data_LaNdCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86113394
_cell_length_b 6.86113394
_cell_length_c 6.86113394
_cell_angle_alpha 146.18699007
_cell_angle_beta 146.18699007
_cell_angle_gamma 48.56910345
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaNdCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99058400
_cell_length_b 3.99058400
_cell_length_c 12.50804199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2122283728545602,
1.3299061894876538,
3.9882854122772504
],
[
2.250868883540605,
2.469373368069946,
0.5443250759727473
],
[
0.005444113460567319,
0.0059726041310453485,
0.017911376093626443
],
[
2.7672928673354575,
0.9415500567120884,
2.243383015207417... | [
[
3.8181132462634007,
0,
-1.1605050114025104
],
[
-0.3527323038271699,
3.8017849338289933,
-1.1605050114196123
],
[
0,
0,
6.86113394
]
] | [
57,
60,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.006573 | 0 | 0.022152 | 107 | 107 | [
"Cu",
"La",
"Nd",
"O"
] |
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