positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.21161094,
0.030037506606374997,
2.4956170740242976,
3.6348328199999993,
4.008890368393625,
6.751339194024298,
3.6348328199999993,
8.047818243393625,
6.015827165975703,
1.2116109399999997,
4.068965381606374,
1.7601050459757026,
3.6348328199999997,
2.7578874693100324,
3.61364889704701,
... | [
4.84644376,
0,
2.9675909189658317e-16,
-4.946260094105771e-16,
8.07785575,
4.946260094105771e-16,
0,
0,
8.51144424
] | [
38,
38,
38,
38,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | mp-7756 | SrLiSb | Pnma | Li-Sb-Sr | 12 | # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84644376
_cell_length_b 8.07785575
_cell_length_c 8.51144424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.6858 | null | null | 3,263.650778 | 31.213249 |
[
-1.4586798640814103e-16,
2.382205,
5.062607428500001,
2.382205,
0,
2.3770425715000005,
0,
0,
0,
2.382205,
2.382205,
2.9173597281628206e-16,
-1.4586798640814103e-16,
2.382205,
1.6490728190000001,
2.382205,
0,
5.790577181000001
] | [
4.76441,
0,
2.9173597281628206e-16,
-2.9173597281628206e-16,
4.76441,
2.9173597281628206e-16,
0,
0,
7.43965
] | [
38,
38,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm002096148> | SrLiSb | P4/nmm | Li-Sb-Sr | 6 | # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76441000
_cell_length_b 4.76441000
_cell_length_c 7.43965000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010078 | null | null | 0.000011 | 3,263.650778 | 27.832087 |
[
0,
0,
4.237055345,
0,
0,
0,
2.4061900199999995,
1.3892144557683905,
2.118527672500001,
-1.2883168620803076e-15,
2.7784289115367815,
6.355583017500001,
2.4061900199999995,
1.3892144557683905,
6.355583017500001,
-1.2883168620803076e-15,
2.7784289115367815,
2.1185276725000004
] | [
4.81238004,
0,
1.363236315344237e-15,
-2.4061900200000017,
4.167643367305172,
2.946732906133306e-16,
0,
0,
8.47411069
] | [
38,
38,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm002159170> | SrLiSb | P6_3/mmc | Li-Sb-Sr | 6 | # generated using pymatgen
data_SrLiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81238004
_cell_length_b 4.81238004
_cell_length_c 8.47411069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010618 | null | null | 0.000003 | 3,263.650778 | 31.375589 |
[
0,
0,
0,
0,
0,
3.81957753,
2.3382126099999994,
1.3499676798060771,
4.912928313125825,
-1.2092706547228717e-15,
2.6999353596121547,
2.7262267468741763,
-1.2092706547228717e-15,
2.6999353596121547,
5.569073598809818,
2.3382126099999994,
1.3499676798060771,
2.070081461190183
] | [
4.6764252200000005,
0,
1.3247234492926007e-15,
-2.338212610000002,
4.049903039418232,
2.8634845885624787e-16,
0,
0,
7.63915506
] | [
38,
3,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm002157025> | SrLi3Sb2 | P-3m1 | Li-Sb-Sr | 6 | # generated using pymatgen
data_SrLi3Sb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67642522
_cell_length_b 4.67642522
_cell_length_c 7.63915506
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.048328 | null | null | -0.000002 | 3,347.751326 | 31.868925 |
[
0.21563134520556923,
0.13139958716896397,
7.685274771145975,
1.419081470576351,
0.8647477444204282,
3.511338044926188,
2.995575532832519,
1.8254182293042436,
6.476720783954652,
5.191694009482545,
3.163670146857528,
7.293054554603321
] | [
4.489738115339928,
0,
1.2945035730280823,
2.058250210697906,
3.990157191702872,
1.2945035730280823,
0,
0,
8.43315086
] | [
38,
38,
3,
51
] | [
1,
1,
1
] | alex<agm003182513> | Sr2LiSb | R3m | Li-Sb-Sr | 4 | # generated using pymatgen
data_Sr2LiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67263179
_cell_length_b 4.67263179
_cell_length_c 8.43315086
_cell_angle_alpha 73.91640803
_cell_angle_beta 73.91640803
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085536 | null | null | 0 | 3,187.645629 | 26.121803 |
[
4.295406702754509,
0,
4.726397169622356,
1.151065256909687,
2.390022545,
3.047235976944049,
2.495856496162805,
2.390022545,
-0.0375848017956049,
3.040781613139654,
0,
1.405005365203573
] | [
4.393244027586662,
0,
-1.6595073720102511,
-2.926933459624261e-16,
4.78004509,
2.926933459624261e-16,
0,
0,
6.64491107
] | [
38,
38,
3,
51
] | [
1,
1,
1
] | alex<agm003182512> | Sr2LiSb | Amm2 | Li-Sb-Sr | 4 | # generated using pymatgen
data_Sr2LiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69622804
_cell_length_b 4.78004509
_cell_length_c 6.64491107
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.69359503
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079654 | null | null | 0.000013 | 3,187.645629 | 29.412397 |
[
0,
0,
0,
2.8609134814743853,
1.7354981873284858,
7.389582554016882,
0.9085946546451372,
0.5511751356214878,
5.587694367766903,
3.7943557167765762,
2.3017464565728716,
4.003791958005725,
5.746674543605826,
3.486069508279871,
5.805680144255703,
5.004506009562515,
3.0358524171776917,
... | [
4.552178928526443,
0,
1.255008596011303,
2.1030902697245195,
4.037244643901358,
1.255008596011303,
0,
0,
8.88335732
] | [
38,
3,
3,
3,
3,
51,
51
] | [
1,
1,
1
] | alex<agm002219560> | Sr(Li2Sb)2 | R-3m | Li-Sb-Sr | 7 | # generated using pymatgen
data_Sr(Li2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72201012
_cell_length_b 4.72201012
_cell_length_c 8.88335732
_cell_angle_alpha 74.58678563
_cell_angle_beta 74.58678563
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000013 | 3,364.233333 | 30.576872 |
[
3.348956274993636,
0.7871614934836034,
3.305155563684533,
2.3583843701035017,
6.1393320166024825,
6.913357275809379,
4.800503537957779,
5.285194863388036,
5.769769015492715,
0.9068371071393593,
1.6412986466980493,
4.448743824001197,
3.382846385276013,
4.44328497990201,
3.1817094296971757... | [
3.9580214254221286,
0,
1.0866091496066466,
1.7493192196750091,
6.926493510086086,
1.3799658998872657,
0,
0,
7.75193779
] | [
52,
52,
33,
33,
53,
53
] | [
1,
1,
1
] | alex<agm002136519> | TeAsI | C2/m | As-I-Te | 6 | # generated using pymatgen
data_TeAsI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10446745
_cell_length_b 7.27603848
_cell_length_c 7.75193779
_cell_angle_alpha 79.06711776
_cell_angle_beta 74.64860535
_cell_angle_gamma 73.61718451
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.017717 | null | null | -0 | 4,656.789476 | 9.22725 |
[
0.36792743119235993,
2.7822798510529827,
0.814862474861673,
1.5083816669920072,
1.8548532340353219,
3.340668609861672,
2.648835902791655,
0.9274266170176608,
0.8148624765191471,
1.1221182646883632,
3.7097064680706437,
2.485196779792509,
2.281336285743258,
2.805353631731347,
0.00094749494... | [
3.7892901385913023,
0,
-1.7109436568233796,
-0.7725268046072878,
3.7097064680706437,
-1.710943660138327,
0,
0,
5.0516122683425255
] | [
22,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1217157 | Ti3O4 | I4/mmm | O-Ti | 7 | # generated using pymatgen
data_Ti3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15764933
_cell_length_b 4.15764933
_cell_length_c 5.05161227
_cell_angle_alpha 114.30017029
_cell_angle_beta 114.30017029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013688 | 0 | null | null | 1,260.89675 | 230.277878 |
[
-1.5160958266591262e-16,
2.3652499927240664,
2.1107840362807453,
2.04836658,
1.182624996362033,
0.5652448815821153,
0,
0,
5.857715397700142
] | [
4.096733160000001,
0,
1.1605100535632165e-15,
-2.0483665800000015,
3.547874989086099,
2.508525575677411e-16,
0,
0,
7.22769909
] | [
52,
33,
53
] | [
1,
1,
1
] | alex<agm002136521> | TeAsI | P3m1 | As-I-Te | 3 | # generated using pymatgen
data_TeAsI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09673316
_cell_length_b 4.09673316
_cell_length_c 7.22769909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008568 | null | null | -0 | 4,656.789476 | 9.512839 |
[
1.02464704,
0.660029717676297,
1.579863665765177,
3.0739411199999997,
6.487171279381539,
5.567520848440621,
1.0246470399999996,
5.511299602444259,
7.227044444531075,
3.07394112,
1.635901394613577,
-0.07965993032527739,
1.0246470399999998,
2.8228585057979627,
5.479606407319122,
3.073941... | [
4.09858816,
0,
2.5096614355836204e-16,
-4.3763984119548254e-16,
7.147200997057836,
-0.37920518579420226,
0,
0,
7.5265897
] | [
52,
52,
33,
33,
53,
53
] | [
1,
1,
1
] | alex<agm002136520> | TeAsI | P2_1/m | As-I-Te | 6 | # generated using pymatgen
data_TeAsI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09858816
_cell_length_b 7.15725357
_cell_length_c 7.52658970
_cell_angle_alpha 93.03706362
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | null | null | -0.000214 | 4,656.789476 | 9.778621 |
[
5.282945572180536,
4.481491896899523,
8.874412871079555,
2.0529173389372932,
4.479278698460515,
6.454885656802137,
3.099515314863282,
5.398590432218194,
10.592977102504939,
4.177180633099043,
6.281278853411506,
6.348860888207741,
3.648311378638898,
3.0948412504632596,
3.9293336739303233,... | [
7.679108071613786,
0,
2.210769442504939,
1.2521488792056468,
7.576333147362782,
2.210769442504939,
0,
0,
8.38220766
] | [
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
53,
53
] | [
1,
1,
1
] | alex<agm003757292> | Te4AsI | C2/m | As-I-Te | 12 | # generated using pymatgen
data_Te4AsI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99100759
_cell_length_b 7.99100759
_cell_length_c 8.38220766
_cell_angle_alpha 73.93920572
_cell_angle_beta 73.93920572
_cell_angle_gamma 76.87254897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062281 | null | null | -0 | 4,787.507787 | 11.225242 |
[
3.3606460073557556,
1.1463199691579609,
1.1938858286331888,
1.2382976059823307,
2.2926399383159217,
-1.6722862210957494,
0,
0,
0,
-0.8840507953910947,
3.438959907473882,
1.1938858291753114,
2.57512450032441,
2.8773823398632743,
2.254710614503666,
1.4554722922677783,
4.585046027358135... | [
5.48299440872918,
0,
-1.6722862216378718,
-3.0063991967645176,
4.585279876631843,
-1.6722862205536277,
0,
0,
5.732344099999999
] | [
21,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-546125 | ScAsO4 | I4_1/amd | As-O-Sc | 12 | # generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73234410
_cell_length_b 5.73234410
_cell_length_c 5.73234410
_cell_angle_alpha 106.96144705
_cell_angle_beta 106.96144705
_cell_angle_gamma 114.61656651
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.5491 | 140.686861 | -0 | 2,904.073304 | 141.029922 |
[
-1.5439031787300733e-16,
2.521385235,
4.333915870475464,
2.348473165,
2.521385235,
1.6384458304754652,
0,
0,
0.9186918245213224,
2.348473165,
0,
3.6141618645213227,
1.1899056893958064,
4.24086996713158,
4.830582640951857,
0.8848274707743348,
1.5137599184651647,
0.6295236315497498,
... | [
4.69694633,
0,
2.876050144400704e-16,
-3.0878063574601466e-16,
5.04277047,
3.0878063574601466e-16,
0,
0,
5.39094008
] | [
21,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003749514> | ScAsO4 | Pnc2 | As-O-Sc | 12 | # generated using pymatgen
data_ScAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69694633
_cell_length_b 5.04277047
_cell_length_c 5.39094008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096001 | null | null | -0 | 2,904.073304 | 161.196091 |
[
1.9533034377080796,
1.8448460343590927,
2.075316257614585,
0.33905205676865446,
0.32022615139861715,
0.3602308950089559,
1.6213125547671583,
1.5312889842800834,
4.06578145682728,
1.7547797852703786,
3.8663768737251503,
1.8643918536170117,
3.9602116447347475,
1.5312889842800834,
1.8643918... | [
4.223241949077547,
0,
0.25604936348677915,
0.24099560733772954,
4.21636024050273,
0.25604936348677915,
0,
0,
4.23099679
] | [
21,
33,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172186> | ScAsO3 | R3m | As-O-Sc | 5 | # generated using pymatgen
data_ScAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23099679
_cell_length_b 4.23099679
_cell_length_c 4.23099679
_cell_angle_alpha 86.53048248
_cell_angle_beta 86.53048248
_cell_angle_gamma 86.53048248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022491 | null | null | 0 | 3,133.193586 | 66.211578 |
[
0,
0,
0,
2.1096809824325597,
2.4580646743987917,
-0.5690320958184287,
1.3248830915317213,
1.5436686172557326,
3.4020769333383125,
2.8829226389759492,
1.000433322913631,
1.416522418879816,
0.5516414349883314,
3.001299968740893,
1.4165224186400678
] | [
4.0485632409697585,
0,
-1.576646585880436,
-0.6139991670054776,
4.001733291654524,
-1.576646586359932,
0,
0,
5.986338009760252
] | [
60,
14,
14,
79,
79
] | [
1,
1,
1
] | mp-5057 | Nd(SiAu)2 | I4/mmm | Au-Nd-Si | 5 | # generated using pymatgen
data_Nd(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34473000
_cell_length_b 4.34473000
_cell_length_c 5.98633801
_cell_angle_alpha 111.27761059
_cell_angle_beta 111.27761059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000014 | 1,509.64948 | 100.099083 |
[
2.201019345,
0,
7.564026167709745,
-1.3477356478578272e-16,
2.201019345,
2.5756148222902557,
2.201019345,
2.201019345,
5.069820495,
-1.3477356478578272e-16,
2.201019345,
8.808616502423703,
0,
0,
5.069820495,
2.201019345,
0,
1.3310244875762964,
0,
0,
0,
2.201019345,
0,
3... | [
4.40203869,
0,
2.6954712957156544e-16,
-2.6954712957156544e-16,
4.40203869,
2.6954712957156544e-16,
0,
0,
10.13964099
] | [
60,
60,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002316097> | Nd(SiAu)2 | P4/nmm | Au-Nd-Si | 10 | # generated using pymatgen
data_Nd(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40203869
_cell_length_b 4.40203869
_cell_length_c 10.13964099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.034887 | null | null | 0.000147 | 1,509.64948 | 93.815483 |
[
3.2644745100000003,
1.1904266184018206,
3.1069231501921197,
1.0881581699999998,
4.469706166379822,
3.139184543827564,
1.08815817,
1.629592981694685,
-0.03751576560415028,
3.26447451,
4.030539803086957,
6.283623459623835,
3.2644745100000003,
3.533157559069417,
1.1091042839365683,
1.0881... | [
4.35263268,
0,
2.665218839713083e-16,
-3.4658317488159166e-16,
5.660132784781642,
-2.128263395980316,
0,
0,
8.37437109
] | [
60,
60,
60,
60,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003629003> | Nd2SiAu | P2_1/m | Au-Nd-Si | 8 | # generated using pymatgen
data_Nd2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35263268
_cell_length_b 6.04703301
_cell_length_c 8.37437109
_cell_angle_alpha 110.60673482
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064867 | null | null | 0.001591 | 2,179.69591 | 83.583549 |
[
2.120187769750613,
1.7894526791064806,
5.3187139353406065,
0,
0,
0,
-5.170419783443903e-10,
3.7099948080527785,
2.0732564358794874,
2.1201877696583105,
2.4517652185706376,
-0.008066089645624944,
-4.247390217052667e-10,
3.0476822685886225,
7.400036460865719,
2.1201877905187696,
4.9015... | [
4.24037554,
0,
2.5964811661218644e-16,
-2.120187770766428,
5.49944748715926,
-1.0377254187799065,
0,
0,
8.42969579
] | [
60,
60,
60,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003338153> | Nd3(Si2Au)2 | C2/m | Au-Nd-Si | 9 | # generated using pymatgen
data_Nd3(Si2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24037554
_cell_length_b 5.98464643
_cell_length_c 8.42969579
_cell_angle_alpha 99.98544213
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.74878349
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | null | null | 0.000398 | 1,967.756655 | 97.816635 |
[
1.5130845,
0,
9.264970448822367e-17,
0,
0,
2.52352383,
-1.4662425943668535e-16,
2.394555875845523,
-0.7964136350110711,
-6.903920554983879e-17,
1.1274957905888714,
0.813223652192097,
1.5130845,
1.2316254474058899,
3.339457744496346,
-2.242093133235319e-16,
3.661615961102175,
2.6409... | [
3.026169,
0,
1.8529940897644734e-16,
-2.932485188733707e-16,
4.789111751691046,
-1.5928272700221422,
0,
0,
5.04704766
] | [
22,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-755875 | Ti3O4 | Cmmm | O-Ti | 7 | # generated using pymatgen
data_Ti3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02616900
_cell_length_b 5.04704766
_cell_length_c 5.04704766
_cell_angle_alpha 108.39678814
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044973 | 0 | 178.426684 | -0.000002 | 1,260.89675 | 185.036011 |
[
3.554197218755847,
1.4754586948844741,
4.662128157072145,
0.5572651771226013,
2.7619372835647535,
9.730885507415525,
0,
0,
0,
1.2126024257556387,
3.4352536569338854,
5.76638502880263,
1.8811770282915603,
1.922731222157192,
1.8696261319968759,
2.2302853675868883,
2.3146647562920357,
... | [
4.2247338075951415,
0,
0.7023186379140307,
-0.11327141171669292,
4.237395978449228,
0.7099197865736402,
0,
0,
12.98077524
] | [
60,
60,
60,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002241201> | Nd3(SiAu)4 | P-1 | Au-Nd-Si | 11 | # generated using pymatgen
data_Nd3(SiAu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28271260
_cell_length_b 4.29794616
_cell_length_c 12.98077524
_cell_angle_alpha 80.49251102
_cell_angle_beta 80.56147958
_cell_angle_gamma 89.93759475
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000105 | 1,681.747492 | 95.368019 |
[
2.823164077734668,
4.251704685124915,
7.284088690453988,
1.889893194935101,
3.8666265810361096,
1.5192688641343335,
3.5013721234276107,
1.2873576208412505,
4.274157767482083,
4.434643006227177,
1.672435724930056,
10.038977593801738,
5.467133056103412,
3.6143846628409158,
5.45672075427962... | [
4.248729391914473,
0,
0.9573384645684628,
2.075806809247805,
5.539062305966166,
0.6941722433676087,
0,
0,
9.90673575
] | [
60,
60,
60,
60,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003402928> | Nd2Si2Au | C2/m | Au-Nd-Si | 10 | # generated using pymatgen
data_Nd2Si2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35524952
_cell_length_b 5.95584253
_cell_length_c 9.90673575
_cell_angle_alpha 83.30678318
_cell_angle_beta 77.30197712
_cell_angle_gamma 68.55374366
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024014 | null | null | 0 | 2,118.523402 | 91.187355 |
[
0.7082429610319134,
0.6040709942103232,
5.8234887687816315,
6.254606739053917,
5.618208164895187,
6.846267156503112,
4.198229328071629,
3.2293124831145708,
4.490883106120316,
2.764620372014202,
2.9929666759909392,
8.178872819164427,
5.0287338799488,
5.286532623235856,
9.999851239042318,
... | [
5.163678607017574,
0,
2.007244181675929,
1.7991710930682567,
6.22227915910551,
3.0170528036088142,
0,
0,
7.64545894
] | [
81,
81,
81,
81,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-543045 | Tl2CO3 | C2/m | C-O-Tl | 12 | # generated using pymatgen
data_Tl2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54009079
_cell_length_b 7.14537488
_cell_length_c 7.64545894
_cell_angle_alpha 65.02400195
_cell_angle_beta 68.75771693
_cell_angle_gamma 67.19042068
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.9095 | null | null | 5,731.927863 | 24.511377 |
[
0,
0,
0,
-2.5857626658372843e-15,
3.389876696654878,
2.0027736438835717,
0,
0,
3.936187105,
2.935719335,
1.694938348327438,
5.86960056611643,
2.935719335,
1.694938348327438,
1.9686887827140203,
-2.5857626658372843e-15,
3.389876696654878,
5.903685427285983,
1.8051540323431816,
1... | [
5.87143867,
0,
1.663243208501976e-15,
-2.9357193350000017,
5.084815044982316,
3.5952192868027463e-16,
0,
0,
7.87237421
] | [
81,
81,
81,
81,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003417068> | Tl2CO3 | P6_3/mmc | C-O-Tl | 12 | # generated using pymatgen
data_Tl2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87143867
_cell_length_b 5.87143867
_cell_length_c 7.87237421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049 | null | null | -0.000078 | 5,731.927863 | 19.18219 |
[
3.3259570737132824,
1.3168077204353752,
5.443822901952443,
5.688106656286717,
1.3168077204353752,
1.9697403419524433,
0.32126916371328207,
5.404394144867768,
3.855197329703291,
2.6834187462867174,
5.404394144867768,
0.381114769703291,
2.4512734935784493,
2.885850989680481,
2.620056564192... | [
6.00937582,
0,
3.6796814314182505e-16,
-4.1155491753833574e-16,
6.721201865303144,
-1.123227448344266,
0,
0,
6.94816512
] | [
81,
81,
81,
81,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556745 | TlCO2 | P2_1/c | C-O-Tl | 16 | # generated using pymatgen
data_TlCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00937582
_cell_length_b 6.81441079
_cell_length_c 6.94816512
_cell_angle_alpha 99.48742817
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.045049 | 2.8853 | null | null | 5,436.937786 | 25.788391 |
[
3.1335454904316076,
0.6409332738858344,
2.0617169484720796,
0.07974951543160787,
2.1466002436497,
0.23147274386866132,
3.0948292818327987,
4.085657402612537,
2.0527245462585038,
0.04103330683279933,
2.8018191080653914,
3.613320378822567,
0.0797495154316076,
6.246543236792094,
3.604327976... | [
6.10759195,
0,
3.7398214660328206e-16,
-4.2173630315021535e-16,
6.887476510677929,
-1.3530838349189294,
0,
0,
7.01912876
] | [
81,
81,
81,
81,
81,
81,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003573736> | Tl3CO6 | Cmc2_1 | C-O-Tl | 20 | # generated using pymatgen
data_Tl3CO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10759195
_cell_length_b 7.01912876
_cell_length_c 7.01912876
_cell_angle_alpha 101.11453566
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063991 | null | null | -0.000008 | 5,601.384858 | 39.58532 |
[
1.8025447449999996,
2.300767878776686,
1.3283489541545628,
1.8025447449999996,
3.863981173814479,
4.887568479154562,
1.8025447449999994,
6.164749052591166,
0.9025216166908697,
-2.8806551325415944e-16,
4.704466846354752,
2.716125200136583,
-8.941649648596299e-17,
1.4602822062364142,
6.275... | [
3.60508949,
0,
2.207480652284132e-16,
-3.7748200974012245e-16,
6.164749052591166,
-3.5592195250000023,
0,
0,
7.118439049999999
] | [
22,
22,
22,
22,
22,
22,
51,
51,
15
] | [
1,
1,
1
] | alex<agm003500977> | Ti6Sb2P | P-62m | P-Sb-Ti | 9 | # generated using pymatgen
data_Ti6Sb2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60508949
_cell_length_b 7.11843905
_cell_length_c 7.11843905
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013307 | null | null | -0.000002 | 2,573.381328 | 117.277657 |
[
1.6770767897142065,
6.820651274104775,
-2.4198913035206395,
1.6770767897142067,
2.6292765062600565,
4.6969115320180805e-8,
1.6770767897142065,
6.820651274104774,
2.4198913974588665,
3.3735181644307204,
8.135289486558355,
4.696911574999996,
7.37129011593989,
1.3068559131778443,
7.13028231... | [
7.51546982,
0,
4.601898029575767e-16,
-4.981428114925401e-16,
8.135289486558355,
-4.6969115750000014,
0,
0,
9.393823149999998
] | [
57,
57,
57,
52,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003584368> | La3TeI7 | P3m1 | I-La-Te | 11 | # generated using pymatgen
data_La3TeI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51546982
_cell_length_b 9.39382315
_cell_length_c 9.39382315
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076132 | null | null | -0 | 4,314.425007 | 7.393496 |
[
2.821958029245654,
0.6338733603806844,
2.4373975821273834,
4.233277015681006,
2.0782538010983824,
8.726048560486639,
1.0818211325493274,
8.547713740253622,
4.820452141585261,
-0.3294978538860245,
7.103333299535924,
-1.4681988367739973,
2.1658641577156343,
0,
-0.48607009121182204,
0.585... | [
4.331728315431269,
0,
-0.9721401824236441,
-0.427949153636288,
9.181587100634307,
-1.9068849327362858,
0,
0,
10.136874838872572
] | [
57,
57,
57,
57,
52,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003657050> | La4TeI5 | C2/m | I-La-Te | 10 | # generated using pymatgen
data_La4TeI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43947370
_cell_length_b 9.38727289
_cell_length_c 10.13687484
_cell_angle_alpha 101.72035328
_cell_angle_beta 102.64892202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.047846 | null | null | 0.000331 | 4,092.884632 | 10.488826 |
[
-0.08495975350039753,
1.0123130462568357,
2.8526180213342873,
2.280268291980516,
8.249123003048984,
3.8223062444675797,
5.60331571351635,
5.784429039504731,
4.7959266602956525,
2.6418982352811047,
4.317073403361606,
1.9115371950668898,
-0.31951924295414275,
2.8497177672184812,
-0.9728522... | [
9.696342089750441,
0,
-3.1926835649331107,
-4.412545619188233,
8.634146806723214,
-3.19268356493311,
0,
0,
10.20844152
] | [
57,
57,
57,
57,
57,
57,
57,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003702739> | La7TeI12 | R-3 | I-La-Te | 20 | # generated using pymatgen
data_La7TeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20844152
_cell_length_b 10.20844152
_cell_length_c 10.20844152
_cell_angle_alpha 108.22499813
_cell_angle_beta 108.22499813
_cell_angle_gamma 108.22499813
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.029486 | null | null | 0.000588 | 4,174.630113 | 6.622396 |
[
-0.8315468941063657,
1.4911544977535092,
3.638862536442,
-0.8717126977134917,
4.4412866492645255,
3.638862536442001,
4.282123386819855,
1.4657179389436843,
8.392538036442001,
1.747316900893634,
2.975568620986379,
8.392538036442001,
1.7071510972865103,
0.02543646947536313,
8.3925380364420... | [
5.15772759,
0,
1.4610653142308586e-15,
-2.578863795000002,
4.466723118739889,
3.158197291983746e-16,
0,
0,
9.507351
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2591 | Ti3O | P-31c | O-Ti | 16 | # generated using pymatgen
data_Ti3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15772759
_cell_length_b 5.15772759
_cell_length_c 9.50735100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0 | 0 | null | 0.000029 | 1,489.728722 | 132.432404 |
[
2.6028021193131057,
2.7875563992266272,
1.5237371716271784,
1.2404109212838863,
1.3284588081586481,
4.740423079562974,
1.7803643687225748,
4.116015207385275,
6.8039390803260344,
3.9844551921729137,
2.0580076036926376,
6.803939081081474,
0.4835215504209806,
0.5178432820685148,
1.847852737... | [
4.125697343748835,
0,
-1.0795576582717659,
-0.2824843031518429,
4.116015207385275,
-1.0795576597826435,
0,
0,
8.423275569244561
] | [
64,
64,
21,
21,
32,
32
] | [
1,
1,
1
] | mp-4796 | GdScGe | I4/mmm | Gd-Ge-Sc | 6 | # generated using pymatgen
data_GdScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26460119
_cell_length_b 4.26460119
_cell_length_c 8.42327557
_cell_angle_alpha 104.66362867
_cell_angle_beta 104.66362867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.111857 | 3,011.842519 | 72.795135 |
[
-0.8600827848485573,
3.337532067672372,
1.1610399149976611,
0,
0,
0,
1.2009998906745152,
2.2250213784482478,
-1.6212495301794685,
3.262082566197588,
1.1125106892241239,
1.1610399146434025,
3.1589702258605707,
2.7421474970989186,
1.3002329609317924,
0.6544399587039652,
3.0331090927158... | [
5.323165241720661,
0,
-1.6212495305337264,
-2.9211654603716304,
4.4500427568964955,
-1.6212495298252108,
0,
0,
5.564578890000001
] | [
72,
72,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4609 | HfSiO4 | I4_1/amd | Hf-O-Si | 12 | # generated using pymatgen
data_HfSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56457889
_cell_length_b 5.56457889
_cell_length_c 5.56457889
_cell_angle_alpha 106.93889778
_cell_angle_beta 106.93889778
_cell_angle_gamma 114.66402757
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 5.07 | null | -0 | 1,937.215119 | 185.042297 |
[
0,
0,
0,
3.1070720518807313,
1.08176750131446,
1.3140185350866715,
1.823780967153754,
2.16353500262892,
4.433907223045667,
0.5404898824267765,
3.245302503943381,
1.3140185330456675,
-0.6368224991608507,
4.038919119955007,
0.4422988148150019,
0.5130863754983647,
1.13746645510684,
4.... | [
4.390363136607709,
0,
-1.8058701528723242,
-0.742801202300201,
4.327070005257841,
-1.8058701569543314,
0,
0,
6.239777377958995
] | [
72,
72,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173809> | HfSiO4 | I4_1/a | Hf-O-Si | 12 | # generated using pymatgen
data_HfSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74725768
_cell_length_b 4.74725768
_cell_length_c 6.23977738
_cell_angle_alpha 112.35863580
_cell_angle_beta 112.35863580
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083365 | null | null | 0 | 1,937.215119 | 170.016617 |
[
2.510710495,
0,
1.5373667856437084e-16,
0,
0,
2.510710495,
-1.5373667856437084e-16,
2.510710495,
1.5373667856437084e-16,
2.510710495,
2.510710495,
2.5107104950000005,
1.5356485066655148,
3.4857724833344856,
3.4857724833344856,
0.9848898130676932,
0.9848898130676933,
4.0365311769323... | [
5.02142099,
0,
3.074733571287417e-16,
-3.074733571287417e-16,
5.02142099,
3.074733571287417e-16,
0,
0,
5.02142099
] | [
72,
72,
72,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002176019> | Hf3SiO8 | P-43m | Hf-O-Si | 12 | # generated using pymatgen
data_Hf3SiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02142099
_cell_length_b 5.02142099
_cell_length_c 5.02142099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078308 | null | null | 0 | 2,146.343139 | 217.157379 |
[
6.541400479036815,
3.989390472444908,
3.5691958297688577,
6.791893064875363,
3.989390472444908,
7.068775498321944,
3.4585696789255014,
1.849368524781489,
3.5234592538059273,
3.2080770930869535,
1.849368524781489,
0.023879585252841472,
6.666646772625103,
0.5396531390776469,
5.318985664204... | [
6.6666467727297585,
0,
0.0040451892288818235,
3.333323385232558,
5.838758997226397,
0.0020225943459038294,
0,
0,
7.0865873
] | [
19,
19,
19,
19,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-5450 | K2ZrF6 | C2/c | F-K-Zr | 18 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66664800
_cell_length_b 6.72325483
_cell_length_c 7.08658730
_cell_angle_alpha 89.98276339
_cell_angle_beta 89.96523406
_cell_angle_gamma 60.27812808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018121 | 5.3289 | null | -0.000017 | 3,426.767073 | 42.957935 |
[
3.2379029764545137,
3.511505957805534,
-1.2967794750980606e-15,
1.5271542335454862,
1.755752978902767,
3.0410533649999985,
0,
0,
0,
1.1171262068867727,
4.411929721666808,
1.5595797073501259,
1.1171262068867727,
4.411929721666808,
-1.5595797073501296,
1.1171262068867729,
1.71065843008... | [
4.76505721,
0,
2.9177560299902585e-16,
-3.225265898560056e-16,
5.267258936708301,
-3.0410533650000016,
0,
0,
6.082106729999999
] | [
19,
19,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148490> | K2ZrF6 | P-3m1 | F-K-Zr | 9 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76505721
_cell_length_b 6.08210673
_cell_length_c 6.08210673
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.029089 | null | null | 0.000004 | 3,426.767073 | 16.4272 |
[
1.7879304847567805,
1.264257770061674,
3.0967864399999994,
5.363791454270347,
3.7927733101850167,
9.290359319999997,
0,
0,
0,
2.618881046923772,
3.8818895255685835,
7.851110727748849,
2.6188810469237715,
3.881889525568583,
4.536035032251148,
4.532840892103356,
1.1751415546781063,
7... | [
5.3637914542703475,
0,
3.0967864399999985,
1.7879304847567816,
5.057031080246689,
3.0967864399999985,
0,
0,
6.193572879999999
] | [
19,
19,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148492> | K2ZrF6 | Fm-3m | F-K-Zr | 9 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19357288
_cell_length_b 6.19357288
_cell_length_c 6.19357288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083489 | null | null | 0.00001 | 3,426.767073 | 16.513014 |
[
0,
0,
3.85663127493701,
2.82619455,
2.82619455,
9.59512211993701,
2.82619455,
2.82619455,
1.8818595700629908,
0,
0,
7.620350415062991,
0,
0,
0,
2.82619455,
2.82619455,
5.738490845,
1.8385272798538315,
1.8385272798538317,
4.238079549766948,
3.8138618201461676,
3.8138618201... | [
5.6523891,
0,
3.461090109425194e-16,
-3.461090109425194e-16,
5.6523891,
3.461090109425194e-16,
0,
0,
11.47698169
] | [
19,
19,
19,
19,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485647> | K2ZrF6 | P4_2/mnm | F-K-Zr | 18 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65238910
_cell_length_b 5.65238910
_cell_length_c 11.47698169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 3,426.767073 | 32.77145 |
[
1.7701564649999997,
3.77315719114095,
-1.0091057611738563e-15,
1.7701564649999997,
1.886578595570475,
3.26764998,
0,
0,
0,
1.7701564649999995,
5.659735786711425,
-1.838498233030277,
1.7701564649999997,
4.422054067972733,
2.553074106515136,
1.770156465,
1.2376817187386913,
5.8207240... | [
3.54031293,
0,
2.1678164488522436e-16,
-3.465588657607937e-16,
5.659735786711425,
-3.2676499800000016,
0,
0,
6.53529996
] | [
19,
19,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148491> | K2ZrF6 | P-62m | F-K-Zr | 9 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54031293
_cell_length_b 6.53529996
_cell_length_c 6.53529996
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064002 | null | null | 0 | 3,426.767073 | 45.218197 |
[
2.54886003,
1.8024755517316722,
3.1219792350000004,
2.54886003,
3.6049511034633444,
6.246122421134833e-16,
0,
0,
0,
1.1585851422717097,
1.4656513073704098,
0.8461941768484329,
1.1585851422717097,
3.9417753478246067,
3.968173411848433,
3.93913491772829,
3.9417753478246063,
2.2757850... | [
5.09772006,
0,
3.121453277214127e-16,
-3.311093872454328e-16,
5.4074266551950165,
-3.121979234999999,
0,
0,
6.243958469999999
] | [
19,
19,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002390173> | K2ZrF6 | P-31m | F-K-Zr | 9 | # generated using pymatgen
data_K2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09772006
_cell_length_b 6.24395847
_cell_length_c 6.24395847
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015462 | null | null | 0.000005 | 3,426.767073 | 34.228722 |
[
3.1326400566578654,
1.0658183547210787,
3.390732468374814,
2.6810738363988658,
3.8748650376636666,
4.1387945384381455,
5.16582480027347,
2.5200450906628027,
4.94174393760972,
3.1413820538165353,
3.1974550641632344,
6.9603998084381455,
3.5929482740755354,
0.3884083812206466,
6.21233773837... | [
4.585483815145216,
0,
2.35396086840648,
1.6885382953291845,
4.263273418884313,
2.35396086840648,
0,
0,
5.64321054
] | [
22,
22,
22,
22,
22,
22,
8,
8
] | [
1,
1,
1
] | alex<agm002176953> | Ti3O | R-3c | O-Ti | 8 | # generated using pymatgen
data_Ti3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15439556
_cell_length_b 5.15439556
_cell_length_c 5.64321054
_cell_angle_alpha 62.82627587
_cell_angle_beta 62.82627587
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.002432 | null | null | 0 | 1,489.728722 | 124.552071 |
[
3.6887913091216733,
2.6653834956046216,
6.000761937594122,
5.617853713579185,
3.9228455938585407,
8.931748755964895,
1.759728904664162,
1.4079213973507025,
3.0697751192233493,
0,
0,
0,
5.14024579610727,
1.657335830720643,
4.043430615040389,
2.0305453574420347,
0.5333736761500046,
5... | [
5.641113401484682,
0,
2.784719694130708,
1.7364692167586653,
5.330766991209243,
2.884876811057537,
0,
0,
6.33192737
] | [
19,
19,
19,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210219> | K3ZrF6 | P-1 | F-K-Zr | 10 | # generated using pymatgen
data_K3ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29101138
_cell_length_b 6.30514998
_cell_length_c 6.33192737
_cell_angle_alpha 62.77132928
_cell_angle_beta 63.72688019
_cell_angle_gamma 63.28931384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084365 | null | null | 0.005258 | 3,884.201895 | 32.835442 |
[
0.5370140368416969,
4.131594365489442,
5.867219855130067,
2.3093057534280548,
2.7567531828526275,
9.191720742362994,
3.973506514084253,
1.252877511666294,
5.867219855130067,
0.21434563818775637,
0.25587690994469436,
6.915485524992703,
3.9430474432501184,
4.707046077888415,
10.02951626376... | [
5.499657022164478,
0,
2.4008040955337626,
-0.963968069309806,
5.414516868825341,
2.4008040955337626,
0,
0,
6.89805754
] | [
19,
19,
19,
40,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149098> | K3ZrF7 | Cm | F-K-Zr | 11 | # generated using pymatgen
data_K3ZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00084058
_cell_length_b 6.00084058
_cell_length_c 6.89805754
_cell_angle_alpha 66.41694738
_cell_angle_beta 66.41694738
_cell_angle_gamma 89.26430672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 3,751.566449 | 35.112537 |
[
0,
0,
0,
2.801141276576464,
2.923404784464835,
4.785827721812113,
2.370871703251432,
1.3555657258724028,
5.995372737541141,
3.231410849901496,
4.491243843057267,
3.576282706083085,
3.320506451062886,
1.6545192382818241,
3.325823120744347,
2.281776102090041,
4.192290330647846,
6.245... | [
3.9977146322627424,
0,
1.422100828601384,
1.6045679208901855,
5.84680956892967,
1.8194503550228414,
0,
0,
6.33010426
] | [
19,
40,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003757709> | KZrF5 | Immm | F-K-Zr | 7 | # generated using pymatgen
data_KZrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24312303
_cell_length_b 6.33010426
_cell_length_c 6.33010426
_cell_angle_alpha 73.29595253
_cell_angle_beta 70.41808032
_cell_angle_gamma 70.41808032
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.012923 | null | null | 0.000012 | 2,934.470369 | 25.775713 |
[
2.29829829312071,
1.4026316100928617,
3.8496534938131894,
0,
0,
0,
3.3921825589246843,
2.0702197354429996,
5.963464661360673,
1.2044140273167352,
0.7350434847427239,
1.735842326265706
] | [
3.1543122576789497,
0,
0.9224183138131898,
1.44228432856247,
2.8052632201857235,
0.9224183138131897,
0,
0,
5.85447036
] | [
11,
49,
8,
8
] | [
1,
1,
1
] | mp-5175 | NaInO2 | R-3m | In-Na-O | 4 | # generated using pymatgen
data_NaInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28641771
_cell_length_b 3.28641771
_cell_length_c 5.85447036
_cell_angle_alpha 73.69945015
_cell_angle_beta 73.69945015
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.9142 | null | null | 1,514.254046 | 92.173286 |
[
0,
0,
0,
2.972240809348595,
1.0381600366999346,
1.0615464406706925,
0.46044037286376294,
3.114480110099804,
1.0615464413828806,
1.7163405911061786,
2.0763200733998692,
3.95702756138288,
0.9472644108072196,
1.145940399812472,
2.1839204301943598,
-0.3086358074351967,
2.184100436512407,... | [
4.228141027591011,
0,
-1.8339346800414948,
-0.7954598453786538,
4.1526401467997385,
-1.83393467861712,
0,
0,
5.7909622407121875
] | [
11,
11,
49,
49,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170037> | NaInO2 | I4_1/amd | In-Na-O | 8 | # generated using pymatgen
data_NaInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60874093
_cell_length_b 4.60874093
_cell_length_c 5.79096224
_cell_angle_alpha 113.44854371
_cell_angle_beta 113.44854371
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059868 | null | null | -0 | 1,514.254046 | 97.851273 |
[
2.311093905731409,
1.4038660022429652,
3.8392233585133826,
1.524029999695061,
0.925766753858121,
0.6014189270251967,
4.258928421982495,
2.587071344344746,
2.924545371148967,
3.370637527551259,
2.0474821118599036,
6.10227269367808
] | [
3.1390125649836733,
0,
0.8774687044069323,
1.4468640006796296,
2.785674863774076,
0.8774687044069323,
0,
0,
6.05340746
] | [
11,
49,
8,
8
] | [
1,
1,
1
] | alex<agm005104355> | NaInO2 | R3m | In-Na-O | 4 | # generated using pymatgen
data_NaInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25934828
_cell_length_b 3.25934828
_cell_length_c 6.05340746
_cell_angle_alpha 74.38238042
_cell_angle_beta 74.38238042
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052899 | null | null | 0.000032 | 1,514.254046 | 95.755287 |
[
1.4176281791311636,
5.509040314191718,
5.355686830891941,
4.122697520868837,
1.7851524491917181,
6.2178130391080595,
4.458349455091987,
0,
3.8578332900000003,
1.0819762449080128,
3.723887865,
2.9427430496679957e-16,
1.4176281791311638,
1.938735415808282,
5.3556868308919405,
1.417628179... | [
5.5403257,
0,
3.39247106736941e-16,
-4.560447354255921e-16,
7.44777573,
4.560447354255921e-16,
0,
0,
7.71566658
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-8840 | Na5InO4 | Pmmn | In-Na-O | 20 | # generated using pymatgen
data_Na5InO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032570
_cell_length_b 7.44777573
_cell_length_c 7.71566658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0022 | 1.7742 | null | null | 1,086.275848 | 50.518372 |
[
2.7629128525781863,
0.3457777686932879,
4.050248153904565,
2.4199749094603034,
3.378833068578923,
2.6239223165701815,
0.3213827999460127,
2.2928831720958938,
1.3366750472388813,
1.3706788547031583,
2.8358581203374085,
5.7008409381804395,
-0.02155514317186969,
5.325938471981529,
-0.089650... | [
3.382640676320454,
0,
-0.813303528184116,
-0.6412829669141378,
5.671716240674817,
-2.6671836205586383,
0,
0,
7.441084512551817
] | [
11,
11,
11,
11,
11,
49,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003655582> | Na5InO4 | Immm | In-Na-O | 10 | # generated using pymatgen
data_Na5InO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47904018
_cell_length_b 6.30027598
_cell_length_c 7.44108451
_cell_angle_alpha 115.04588475
_cell_angle_beta 103.51927026
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089584 | null | null | -0 | 1,086.275848 | 51.593346 |
[
2.0294454647766145,
0,
3.4532963812983364,
5.532376022466286,
3.357303561125328,
2.8593913883177557,
3.010163833440937,
2.1359598331471648,
1.5557938411824808,
2.2406313558994544,
2.7466316971362463,
4.249861545842447,
3.990882150073145,
0,
5.841887631708724,
4.762843594915076,
2.746... | [
5.044424478031242,
0,
2.607195145813701,
2.5222122410574648,
5.493263394272493,
1.3035975742578627,
0,
0,
6.183596357764686
] | [
11,
11,
11,
11,
11,
11,
49,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174316> | Na6InO5 | I4mm | In-Na-O | 12 | # generated using pymatgen
data_Na6InO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67835230
_cell_length_b 6.18359636
_cell_length_c 6.18359636
_cell_angle_alpha 77.82985673
_cell_angle_beta 62.66795853
_cell_angle_gamma 62.66795853
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063797 | null | null | 0.005831 | 1,017.581153 | 56.317619 |
[
0,
0,
0,
2.6861269344832355,
1.612202403929866,
4.968192657179468,
-0.09360254103498085,
3.1314075211804258,
4.968192657179468,
1.2962621967241275,
2.371804962555146,
2.0143240221794687,
4.193591275175674,
0.788328152632175,
2.0143240221794687,
-1.6010668817274185,
3.9552817724781173... | [
5.63601598621031,
0,
-0.9395446128205314,
-3.0434915927620554,
4.743609925110292,
-0.9395446128205314,
0,
0,
5.90773727
] | [
11,
11,
11,
11,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002171811> | Na2InO3 | C2/m | In-Na-O | 12 | # generated using pymatgen
data_Na2InO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71379211
_cell_length_b 5.71379211
_cell_length_c 5.90773727
_cell_angle_alpha 99.46438566
_cell_angle_beta 99.46438566
_cell_angle_gamma 119.89207349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082065 | null | null | 0.012696 | 1,324.858789 | 70.685501 |
[
2.401854705,
2.2862292561119703e-16,
1.7408510868808622,
-2.902350707135334e-33,
5.102971033754141e-17,
3.3988131131191386,
-1.8023485144138368e-16,
2.943458498676846,
-1.6994065565595702,
2.4018547049999994,
2.943458498676846,
1.6994065565595682,
2.4018547049999994,
1.5076212654445773,
... | [
4.80370941,
0,
2.94142367649526e-16,
-2.725500292940429e-16,
4.451079764121424,
-2.569832100000002,
0,
0,
5.1396642
] | [
22,
22,
22,
22,
22,
22,
8,
8
] | [
1,
1,
1
] | alex<agm002176954> | Ti3O | P6_322 | O-Ti | 8 | # generated using pymatgen
data_Ti3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80370941
_cell_length_b 5.13966420
_cell_length_c 5.13966420
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.001122 | null | null | -0.000002 | 1,489.728722 | 125.19104 |
[
0.261071804218236,
3.3788979438771323,
-0.4138154248422023,
1.7529495131992023,
1.1053731864854088,
2.713239969244515,
2.0117899756032247,
4.487671550401181,
2.3029613631865393,
4.245206186096927,
1.084090266526513,
1.7804389808134986,
1.521696938581312,
1.0840903119970084,
0.06220562048... | [
4.956581814576823,
0,
-2.3647211161947634,
-2.983755417961933,
4.547049514783447,
-0.7623342781734339,
0,
0,
5.49177651
] | [
38,
38,
35,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003468441> | Sr2BrO5 | I4mm | Br-O-Sr | 8 | # generated using pymatgen
data_Sr2BrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49177651
_cell_length_b 5.49177651
_cell_length_c 5.49177651
_cell_angle_alpha 97.97921086
_cell_angle_beta 115.50520615
_cell_angle_gamma 115.50520615
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098216 | null | null | 0.007983 | 3,333.092937 | 76.992455 |
[
0,
0,
0,
1.9399559999999998,
1.939956,
2.502377093008,
1.9399559999999998,
1.939956,
6.497554906992,
0,
0,
4.499966,
1.939956,
0,
7.631492339399999,
-1.1878804529433513e-16,
1.939956,
7.631492339399999,
1.939956,
0,
1.3684396606,
-1.1878804529433513e-16,
1.939956,
1.368... | [
3.879912,
0,
2.3757609058867026e-16,
-2.3757609058867026e-16,
3.879912,
2.3757609058867026e-16,
0,
0,
8.999932
] | [
68,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-549709 | ErBi2ClO4 | P4/mmm | Bi-Cl-Er-O | 8 | # generated using pymatgen
data_ErBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87991200
_cell_length_b 3.87991200
_cell_length_c 8.99993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.3769 | null | -0.000011 | 4,544.443575 | 83.028847 |
[
-1.478495252430163e-16,
2.414565985,
3.8736768142109974,
2.414565985,
0,
5.347912575789003,
-1.478495252430163e-16,
2.414565985,
7.091368766540515,
2.414565985,
0,
2.130220623459486,
0.9421911733992288,
1.4723748116007709,
8.164557513331525,
1.4723748116007707,
3.8869407966007707,
... | [
4.82913197,
0,
2.956990504860326e-16,
-2.956990504860326e-16,
4.82913197,
2.956990504860326e-16,
0,
0,
9.22158939
] | [
3,
3,
75,
75,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554108 | LiRe(OF2)2 | P-42_1m | F-Li-O-Re | 16 | # generated using pymatgen
data_LiRe(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82913197
_cell_length_b 4.82913197
_cell_length_c 9.22158939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.1439 | null | null | 2,568.98472 | 14.046518 |
[
0,
0,
0,
1.9285754999999998,
1.9285755,
2.4856287085020004,
1.9285754999999998,
1.9285755,
6.529614291498,
0,
0,
4.5076215,
1.9285755,
0,
7.677065405295,
-1.1809119064945032e-16,
1.9285755,
7.677065405295,
1.9285755,
0,
1.3381775947050003,
-1.1809119064945032e-16,
1.92857... | [
3.857151,
0,
2.3618238129890064e-16,
-2.3618238129890064e-16,
3.857151,
2.3618238129890064e-16,
0,
0,
9.015243
] | [
71,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-550805 | LuBi2ClO4 | P4/mmm | Bi-Cl-Lu-O | 8 | # generated using pymatgen
data_LuBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85715100
_cell_length_b 3.85715100
_cell_length_c 9.01524300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.4618 | null | 0.000005 | 4,528.363103 | 92.213982 |
[
0,
0,
0,
0.1428499513133974,
4.03663535621925,
-0.23603901738750666,
1.9756531288678565,
1.3455451187397496,
3.264482895226915,
-1.832803177554459,
2.6910902374795,
3.0284438773855786,
-1.954158940910508,
2.8692759335917777,
0.868864205171774,
1.9818114418206154,
2.512904541367223,
... | [
5.784109435290173,
0,
-3.0284438769317497,
-3.6656063551089186,
5.382180474959,
-0.4720780352288425,
0,
0,
6.52896579
] | [
55,
3,
3,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004852030> | CsLi2VS4 | I-42m | Cs-Li-S-V | 8 | # generated using pymatgen
data_CsLi2VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52896579
_cell_length_b 6.52896579
_cell_length_c 6.52896579
_cell_angle_alpha 94.14639984
_cell_angle_beta 117.63565394
_cell_angle_gamma 117.63565394
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.098495 | null | null | -0 | 3,549.808068 | 24.785801 |
[
4.447175427940762,
1.2529311822101343,
-1.5342637790229767,
-2.6533968946482083,
3.778031949646622,
4.626877018171834,
-0.8809490739724355,
5.0309631318567565,
1.5345084396188116,
0.896889266646276,
2.5154815659283782,
4.632262229191689,
-0.06366586634965413,
3.887364840428134,
3.2970324... | [
5.349455214529977,
0,
-3.055701620174431,
-3.555676681237424,
5.0309631318567565,
-0.0235963599112329,
0,
0,
6.17191121923452
] | [
56,
56,
65,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-552191 | Ba2TbBiO6 | C2/m | Ba-Bi-O-Tb | 10 | # generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16068044
_cell_length_b 6.16068044
_cell_length_c 6.17191122
_cell_angle_alpha 90.21945225
_cell_angle_beta 119.73575726
_cell_angle_gamma 119.95092153
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.7302 | null | 0 | 3,285.130569 | 108.726158 |
[
5.329110762070477,
3.778810926526781,
9.162104657014819,
1.7841158939507455,
1.265095986038733,
3.067351622143691,
0,
0,
0,
3.5566133280106116,
2.521953456282757,
6.114728139579254,
4.330928863646724,
1.0484211947436093,
4.764657912373765,
5.46207249907009,
3.50314966145197,
6.1091... | [
5.34490141251097,
0,
3.0402034545792547,
1.7683252435102526,
5.043906912565514,
3.0402034545792547,
0,
0,
6.14904937
] | [
56,
56,
65,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002364594> | Ba2TbBiO6 | R-3 | Ba-Bi-O-Tb | 10 | # generated using pymatgen
data_Ba2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14904937
_cell_length_b 6.14904937
_cell_length_c 6.14904937
_cell_angle_alpha 60.36859046
_cell_angle_beta 60.36859046
_cell_angle_gamma 60.36859046
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000355 | null | null | -0 | 3,285.130569 | 107.372444 |
[
1.8485267805321859,
5.065884555382567,
9.875246605496773,
1.861983868589928e-8,
1.2809818108927267,
8.644336939784575,
2.3503353910260723e-10,
2.2372872434422777,
3.488283060496773,
1.8485267621473809,
6.0221899879321175,
2.2573733947845738,
1.848526780409398,
3.8970621548026267,
6.59851... | [
3.69705356,
0,
2.2637924042651637e-16,
-1.8485267792327804,
7.303171798824844,
4.612928062024882e-16,
0,
0,
12.77392709
] | [
56,
56,
56,
56,
65,
65,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005151200> | Ba2TbBiO5 | Cmc2_1 | Ba-Bi-O-Tb | 18 | # generated using pymatgen
data_Ba2TbBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69705356
_cell_length_b 7.53348323
_cell_length_c 12.77392709
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.20398305
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.096705 | null | null | 0.000093 | 3,346.801044 | 79.290222 |
[
3.1056634000000005,
1.7930556000023685,
5.0837073502443015,
0,
0,
0,
-1.0187523787526709e-15,
3.5861112000047375,
2.5218282997557004,
0,
0,
3.802767825,
3.1056634000000005,
1.7930556000023685,
1.2967766842390096,
-1.0187523787526709e-15,
3.5861112000047375,
6.308758965760993,
-6.... | [
6.211326800000001,
0,
1.7595256795701678e-15,
-3.1056634000000023,
5.379166800007105,
3.803340742039086e-16,
0,
0,
7.60553565
] | [
56,
56,
56,
65,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004674627> | Ba3TbBi2O9 | P-3m1 | Ba-Bi-O-Tb | 15 | # generated using pymatgen
data_Ba3TbBi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21132680
_cell_length_b 6.21132680
_cell_length_c 7.60553565
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.025755 | null | null | -0 | 3,548.523891 | 96.842148 |
[
0.5898305763748452,
5.292718568790055,
2.3165612363430452,
2.532175987981932,
1.032103427883119,
1.9670438864856774,
3.5435172849389547,
1.26307327755763,
5.939089655478691,
-0.4215107205821769,
5.061748719115544,
-1.655484532649968,
2.202453007545084,
3.5776988106381475,
0.6720559597001... | [
3.8153324797285695,
0,
-0.9714397876205427,
-0.6933259153717927,
6.324821996673173,
-2.7230394695227553,
0,
0,
7.978084379972021
] | [
62,
62,
73,
73,
17,
17,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-554623 | Sm2Ta2Cl2O7 | C2/m | Cl-O-Sm-Ta | 13 | # generated using pymatgen
data_Sm2Ta2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93706200
_cell_length_b 6.92091165
_cell_length_c 7.97808438
_cell_angle_alpha 113.16940060
_cell_angle_beta 104.28482247
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.084504 | 3.1249 | null | 0.000049 | 3,349.059419 | 107.71257 |
[
-8.574618814982671e-16,
1.8301946144694377,
6.4456528767000005,
-8.574618814982671e-16,
1.8301946144694377,
1.3122491232999998,
1.5849950300000002,
0.9150973072347186,
14.2035548767,
1.5849950300000002,
0.9150973072347186,
9.0701511233,
1.5849950300000002,
0.9150973072347186,
3.878950999... | [
3.1699900600000004,
0,
8.979850995043728e-16,
-1.5849950300000009,
2.745291921704156,
1.9410590901539629e-16,
0,
0,
15.515804
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1039495 | Mg2Cd | P6_3/mmc | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16999006
_cell_length_b 3.16999006
_cell_length_c 15.51580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08738 | 0 | null | -0.000005 | 1,058.491128 | 39.988022 |
[
2.748858125109569,
3.9161191174584067,
4.104414756537651,
5.238566518475948,
2.4694476753296333,
4.853959290221567,
3.102057494526439,
1.06426113213134,
3.3327416454244383,
3.234789441537536,
3.19278339639402,
7.000046801537652,
1.098280417588027,
1.7875968531957263,
5.478829156740522,
... | [
4.598348184590168,
0,
2.270762178481045,
1.7384987514738073,
4.25704452852536,
2.270762178481045,
0,
0,
5.79126409
] | [
22,
22,
22,
22,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-978968 | Ti3O2 | R-3c | O-Ti | 10 | # generated using pymatgen
data_Ti3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12846633
_cell_length_b 5.12846633
_cell_length_c 5.79126409
_cell_angle_alpha 63.71885993
_cell_angle_beta 63.71885993
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.031906 | 0 | null | -0.000007 | 1,399.551708 | 171.538132 |
[
-1.2099296062385998e-16,
1.975965,
2.9006027846039997,
1.975965,
0,
12.849761215395999,
-1.2099296062385998e-16,
1.975965,
6.494347588119999,
1.975965,
0,
9.256016411880001,
1.975965,
0,
4.8760606885760005,
-1.2099296062385998e-16,
1.975965,
10.874303311424,
0,
0,
0,
1.9759... | [
3.95193,
0,
2.4198592124771995e-16,
-2.4198592124771995e-16,
3.95193,
2.4198592124771995e-16,
0,
0,
15.750364
] | [
38,
38,
38,
38,
26,
26,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505312 | Sr2FeCuSO3 | P4/nmm | Cu-Fe-O-S-Sr | 16 | # generated using pymatgen
data_Sr2FeCuSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95193000
_cell_length_b 3.95193000
_cell_length_c 15.75036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | null | 2,015.740035 | 83.158447 |
[
-0.3552600981691373,
1.8558126738292129,
2.37910475,
4.115351098052228,
3.4182403273109982,
7.137314250000001,
1.9284890974081847,
5.044304704304541,
3.885487262767001,
0.9325251455338138,
2.128692176108207,
5.054227229414001,
3.4468937497323147,
0.5271626936759687,
7.137314250000001,
... | [
4.930337,
0,
3.018960712883882e-16,
-1.1702460001169084,
5.274053001140211,
3.307969746302801e-16,
0,
0,
9.516419
] | [
64,
64,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-680742 | GdP5 | P2_1/m | Gd-P | 12 | # generated using pymatgen
data_GdP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93033700
_cell_length_b 5.40232457
_cell_length_c 9.51641900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.51052624
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 0.000234 | 0 | null | 0.056544 | 4,092.370886 | 47.800468 |
[
0,
0,
0,
-2.928388462486328e-16,
4.78242129,
4.78242129,
-5.140895584758784e-16,
8.395719628448097,
3.6132983384480983,
-3.6442698027002003e-16,
5.951544241551903,
8.395719628448099,
-7.158813402138717e-17,
1.1691229515519024,
5.951544241551903,
-2.2125071222724564e-16,
3.61329833844... | [
3.64588337,
0,
2.232459699567533e-16,
-5.856776924972656e-16,
9.56484258,
5.856776924972656e-16,
0,
0,
9.56484258
] | [
55,
55,
11,
11,
11,
11,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003000779> | Cs(NaTe)2 | P4/mbm | Cs-Na-Te | 10 | # generated using pymatgen
data_Cs(NaTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64588337
_cell_length_b 9.56484258
_cell_length_c 9.56484258
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.097336 | null | null | -0.000075 | 4,770.730447 | 19.449724 |
[
1.5862895631764413,
4.248850185,
9.124646768376316,
3.8025709816406437,
1.416283395,
3.0887480712818642,
0.7969245283743551,
4.248850185,
1.5493286723520654,
4.591936016442729,
1.416283395,
10.664066167306114,
4.038397380696636,
4.248850185,
5.977920730979094,
1.3504631641204488,
1.4... | [
5.388860544817085,
0,
-0.5147506503418202,
-3.468893852744593e-16,
5.66513358,
3.468893852744593e-16,
0,
0,
12.72814549
] | [
55,
55,
11,
11,
11,
11,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003399369> | Cs(NaTe)2 | P2_1/m | Cs-Na-Te | 10 | # generated using pymatgen
data_Cs(NaTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41338953
_cell_length_b 5.66513358
_cell_length_c 12.72814549
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.45640887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.037104 | null | null | 0 | 4,770.730447 | 17.372391 |
[
3.3163818501803246,
7.946326395910554,
-2.223198886238815,
2.3208843728265656,
0.09171558624436459,
5.743108511306115,
4.941898708363429,
5.097990837424701,
1.7991985662847942,
0.6953675146434615,
2.9400511447302162,
1.7207110587825063,
4.630193567807174,
4.019020991077459,
-4.1869767402... | [
7.24624182521491,
0,
-2.9283251527689345,
-1.6089756022080184,
8.038041982154917,
-3.981465751317158,
0,
0,
10.429700529153392
] | [
55,
55,
55,
55,
55,
55,
11,
11,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003430802> | Cs3NaTe2 | Ibam | Cs-Na-Te | 12 | # generated using pymatgen
data_Cs3NaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81556836
_cell_length_b 9.11323164
_cell_length_c 10.42970053
_cell_angle_alpha 115.90552064
_cell_angle_beta 112.00444138
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.041888 | null | null | 0.000012 | 5,398.493061 | 15.492896 |
[
0.47224578797170935,
4.234648132881052,
0.9963241487440753,
2.2462714739761154,
2.8230987552540348,
-2.7464400600804635,
4.0202971599805215,
1.4115493776270172,
0.9963241499195354,
0,
0,
0,
0.46301304241186975,
0.7057746888135086,
4.974250113558595,
2.9063941685523034,
3.528873444067... | [
5.794322845984927,
0,
-2.7464400589050038,
-1.3017798980326964,
5.6461975105080695,
-2.7464400612559245,
0,
0,
7.485528418824539
] | [
3,
3,
13,
13,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-4586 | LiAlTe2 | I-42d | Al-Li-Te | 8 | # generated using pymatgen
data_LiAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41226249
_cell_length_b 6.41226249
_cell_length_c 7.48552842
_cell_angle_alpha 115.36039492
_cell_angle_beta 115.36039492
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.4572 | 26.480937 | null | 4,519.238607 | 26.744267 |
[
-3.188701844622144e-16,
5.207545305049982,
8.00707891320757,
2.19517347,
2.107983370049982,
1.0764364467924306,
-3.3571349351931197e-16,
5.482617416761286,
3.373404232928194,
2.19517347,
2.3830554817612857,
5.710111127071806,
2.1951734699999994,
3.833102154834984,
3.442664220845122,
2.... | [
4.39034694,
0,
2.6883121636086883e-16,
-3.795868602456727e-16,
6.19912387,
3.795868602456727e-16,
0,
0,
9.08351536
] | [
3,
3,
13,
13,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003627353> | LiAlTe2 | Pmn2_1 | Al-Li-Te | 8 | # generated using pymatgen
data_LiAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39034694
_cell_length_b 6.19912387
_cell_length_c 9.08351536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073994 | null | null | -0 | 4,519.238607 | 22.713459 |
[
5.381931521786031,
7.1785289951626705,
4.884674370054681,
2.187726458213968,
1.0499233675950936,
3.5611754925620565,
1.5971025317860315,
5.164149548973976,
7.784100423870424,
5.972555448213968,
3.0643028137837884,
0.6617494387463123,
1.3420042251976538,
4.639167376330046,
3.4767008295528... | [
7.56965798,
0,
4.63507870792361e-16,
-5.038473923993886e-16,
8.228452362757764,
-1.818770217383264,
0,
0,
10.26462008
] | [
3,
3,
3,
3,
13,
13,
13,
13,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003726814> | LiAlTe3 | P2_1/c | Al-Li-Te | 20 | # generated using pymatgen
data_LiAlTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56965798
_cell_length_b 8.42706078
_cell_length_c 10.26462008
_cell_angle_alpha 102.46393151
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042995 | null | null | 0 | 4,635.827342 | 12.514775 |
[
0,
0,
0,
2.164629191947597,
1.530623980380505,
3.749247740000002,
2.1646291919475957,
3.8265599509512556,
7.49849548,
4.329258383895193,
0.7653119901902535,
7.49849548,
5.41157297986899,
3.8265599509512556,
9.37311935,
5.41157297986899,
3.8265599509512556,
5.623871610000001,
7.48... | [
6.4938875758427885,
0,
3.749247739999999,
2.1646291919475944,
6.122495921522007,
3.7492477400000004,
0,
0,
7.498495479999998
] | [
30,
30,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-4697 | Zn(CrSe2)2 | Fd-3m | Cr-Se-Zn | 14 | # generated using pymatgen
data_Zn(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49849548
_cell_length_b 7.49849548
_cell_length_c 7.49849548
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0.0389 | 68.868399 | 0.040249 | 2,371.482718 | 61.440788 |
[
2.7834009192644817,
1.9681616647727844,
4.820991809999999,
0,
0,
0,
4.175101378896722,
2.9522424971591765,
7.231487714999998,
1.3917004596322404,
0.9840808323863927,
2.4104959050000003
] | [
4.175101378896722,
0,
2.4104959049999994,
1.3917004596322395,
3.936323329545569,
2.410495904999999,
0,
0,
4.820991809999999
] | [
65,
50,
46,
46
] | [
1,
1,
1
] | mp-5385 | TbSnPd2 | Fm-3m | Pd-Sn-Tb | 4 | # generated using pymatgen
data_TbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82099181
_cell_length_b 4.82099181
_cell_length_c 4.82099181
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015351 | 0 | null | -0.000001 | 4,863.291468 | 99.731796 |
[
0,
0,
0,
2.08082572,
0,
2.08082572,
-1.2741382787907432e-16,
2.08082572,
2.08082572,
2.08082572,
2.08082572,
2.5482765575814865e-16,
2.08082572,
2.08082572,
2.0808257200000004
] | [
4.16165144,
0,
2.5482765575814865e-16,
-2.5482765575814865e-16,
4.16165144,
2.5482765575814865e-16,
0,
0,
4.16165144
] | [
22,
22,
22,
22,
8
] | [
1,
1,
1
] | alex<agm003298290> | Ti4O | Pm-3m | O-Ti | 5 | # generated using pymatgen
data_Ti4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16165144
_cell_length_b 4.16165144
_cell_length_c 4.16165144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0.028922 | null | null | -0.000002 | 1,515.170576 | 145.029099 |
[
2.30095814,
1.3284588015230603,
2.2478310525,
-8.364389284902057e-16,
2.656917603046121,
6.743493157500001,
0,
0,
0,
0,
0,
4.495662105,
-8.364389284902057e-16,
2.656917603046121,
0.7713091485466194,
2.30095814,
1.3284588015230603,
5.266971253546621,
-8.364389284902057e-16,
2.65... | [
4.60191628,
0,
1.3036167844029745e-15,
-2.3009581400000014,
3.9853764045691813,
2.8178610211230474e-16,
0,
0,
8.99132421
] | [
65,
65,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002234205> | TbSnPd2 | P6_3/mmc | Pd-Sn-Tb | 8 | # generated using pymatgen
data_TbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60191628
_cell_length_b 4.60191628
_cell_length_c 8.99132421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000137 | 4,863.291468 | 100.897186 |
[
1.9409327204395581,
5.328261539727098,
1.8540204125000006,
3.851176402401603e-11,
0.4668341311346487,
5.5620612375,
1.96353964205397e-8,
2.7403797991038688,
1.8540204125000002,
1.9409327008426733,
3.0547158717578773,
5.5620612375,
1.9770675298479162e-8,
4.380210719267072,
4.0979472506140... | [
3.88186544,
0,
2.376957042908366e-16,
-1.9409327195219301,
5.7950956708617465,
3.742210519255066e-16,
0,
0,
7.41608165
] | [
65,
65,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002350853> | TbSnPd2 | Cmcm | Pd-Sn-Tb | 8 | # generated using pymatgen
data_TbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88186544
_cell_length_b 6.11149357
_cell_length_c 7.41608165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.51707738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068915 | null | null | -0.000293 | 4,863.291468 | 95.816422 |
[
0.6952943678442057,
1.984387326060312,
3.609667800034387,
2.0755465564767137,
0,
1.1782178051840146,
2.0592172365364516,
3.0074880598203366,
6.0414807280873815,
3.4824646121053875,
0.9612865923002875,
3.5342904823494217
] | [
4.151093112953427,
0,
2.3564356103680293,
1.3905887356884115,
3.968774652120624,
2.3848383800687736,
0,
0,
4.83449722
] | [
65,
50,
46,
46
] | [
1,
1,
1
] | alex<agm003627593> | TbSnPd2 | Immm | Pd-Sn-Tb | 4 | # generated using pymatgen
data_TbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77329685
_cell_length_b 4.83449722
_cell_length_c 4.83449722
_cell_angle_alpha 60.44254745
_cell_angle_beta 60.41788345
_cell_angle_gamma 60.41788345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020025 | null | null | -0.000046 | 4,863.291468 | 97.658646 |
[
2.4848507831012854,
1.147301585,
6.717393525816349,
1.6276896835431647,
3.4419047549999995,
2.614278824806964,
1.0037550720159416,
1.147301585,
9.86206961654529,
3.1087853946285087,
3.4419047549999995,
-0.5303972659219756,
3.945857350888141,
1.147301585,
3.4552031184318572,
0.166683115... | [
4.11254046664445,
0,
-0.8578657693766861,
-2.8100784274538697e-16,
4.58920634,
2.8100784274538697e-16,
0,
0,
10.18953812
] | [
65,
65,
50,
50,
50,
50,
46,
46
] | [
1,
1,
1
] | alex<agm002179868> | TbSn2Pd | Cmcm | Pd-Sn-Tb | 8 | # generated using pymatgen
data_TbSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20106210
_cell_length_b 4.58920634
_cell_length_c 10.18953812
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.78279566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.092815 | null | null | -0 | 3,428.8373 | 63.029324 |
[
3.2699340899999996,
3.29047222317314,
2.4744041529515792,
1.08997803,
1.0880050039398919,
7.610926252137322,
3.2699340899999996,
1.0930906928087283,
5.052347016248903,
1.0899780299999997,
3.2853865343043034,
5.032983388839997,
3.2699340899999996,
3.278040675490831,
9.517109065856095,
1... | [
4.35991212,
0,
2.669676211160875e-16,
-2.6810440606617766e-16,
4.378477227113032,
0.0072200550889009,
0,
0,
10.07811035
] | [
65,
65,
50,
50,
50,
50,
46,
46
] | [
1,
1,
1
] | alex<agm002234629> | TbSn2Pd | P4/nmm | Pd-Sn-Tb | 8 | # generated using pymatgen
data_TbSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35991212
_cell_length_b 4.37848318
_cell_length_c 10.07811035
_cell_angle_alpha 89.90552005
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038384 | null | null | 0 | 3,428.8373 | 75.674141 |
[
-1.368604462075121e-16,
2.235100705,
2.1782911881778553,
2.235100705,
0,
7.248337781822144,
2.235100705,
0,
1.6541595882899605,
-1.368604462075121e-16,
2.235100705,
7.772469381710039,
0,
0,
4.713314485,
2.235100705,
2.235100705,
4.713314485,
2.235100705,
2.235100705,
2.737208... | [
4.47020141,
0,
2.737208924150242e-16,
-2.737208924150242e-16,
4.47020141,
2.737208924150242e-16,
0,
0,
9.42662897
] | [
65,
65,
50,
50,
50,
50,
46,
46
] | [
1,
1,
1
] | alex<agm003631708> | TbSn2Pd | P4/nmm | Pd-Sn-Tb | 8 | # generated using pymatgen
data_TbSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47020141
_cell_length_b 4.47020141
_cell_length_c 9.42662897
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038541 | null | null | 0 | 3,428.8373 | 61.099354 |
[
5.146759504239222,
4.4490238820337265,
5.070303742428383,
0.588641145465075,
3.068791727966274,
1.5846977783295524,
3.456341470317224,
0.6901160770337262,
0.5194811037085196,
2.2790591793870734,
6.827699532966274,
6.135520417049415,
0,
0,
0,
2.8677003248521484,
3.758907805,
-1.0652... | [
5.735400649704298,
0,
-2.130433349242065,
-4.603334411683254e-16,
7.51781561,
4.603334411683254e-16,
0,
0,
8.78543487
] | [
65,
65,
65,
65,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003334841> | Tb2Sn3Pd4 | Cmce | Pd-Sn-Tb | 18 | # generated using pymatgen
data_Tb2Sn3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11829771
_cell_length_b 7.51781561
_cell_length_c 8.78543487
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.37767897
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.05345 | null | null | 0 | 4,511.014325 | 88.69577 |
[
1.9515317149999996,
3.0030917218170736,
-1.733835813992225,
1.9515317149999996,
4.480285364097055,
2.586693961007774,
1.9515317149999998,
1.220228537789104e-16,
3.467671627984449,
3.9030634299999996,
5.622161975067126,
-3.2459567297326846,
-1.1396655640117342e-16,
1.861215110847003,
1.07... | [
3.90306343,
0,
2.389937068209295e-16,
-4.582246897538693e-16,
7.483377085914129,
-4.3205297750000025,
0,
0,
8.64105955
] | [
65,
65,
65,
65,
65,
65,
50,
50,
46
] | [
1,
1,
1
] | alex<agm003501222> | Tb6Sn2Pd | P-62m | Pd-Sn-Tb | 9 | # generated using pymatgen
data_Tb6Sn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90306343
_cell_length_b 8.64105955
_cell_length_c 8.64105955
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063488 | null | null | 0.000002 | 3,227.431021 | 64.23101 |
[
-0.42920432077048987,
2.0415446018602617,
6.093461316765432,
4.047492296251003,
5.002639294076838,
-2.6660553670545455,
1.0917800086258536,
5.002639294076839,
3.9069179713271422,
2.52650796685466,
2.0415446018602617,
-0.47951202161625595,
5.4231665998377085,
1.6621609179643724,
-2.605626... | [
8.090209602330638,
0,
-3.0013588217761655,
-4.471921626850125,
7.0441838959371,
-2.2002355285129482,
0,
0,
8.6290003
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003502398> | Tb6SnPd2 | Immm | Pd-Sn-Tb | 18 | # generated using pymatgen
data_Tb6SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62900030
_cell_length_b 8.62900030
_cell_length_c 8.62900030
_cell_angle_alpha 104.77248955
_cell_angle_beta 110.35417561
_cell_angle_gamma 113.40301471
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.039795 | null | null | -0.000006 | 3,772.982326 | 67.056282 |
[
6.103288404912612,
0.000529615174755882,
-3.365341766186716,
3.5400055746804493,
5.049692138730438,
-3.6735056575542284,
2.2399327243953295,
3.182527337310386,
1.0795756051551881,
-0.12027761669928085,
2.6306791729652805,
-2.016710054715108,
-1.005230357414929,
2.9395752261392,
1.7792025... | [
6.120677319774092,
0,
-3.3745094268527533,
-2.0598754335565244,
5.832123937406474,
-3.4823186065525156,
0,
0,
7.11115051
] | [
65,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002234299> | Tb(Sn3Pd2)2 | Cm | Pd-Sn-Tb | 11 | # generated using pymatgen
data_Tb(Sn3Pd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98927784
_cell_length_b 7.09811942
_cell_length_c 7.11115051
_cell_angle_alpha 119.37985149
_cell_angle_beta 118.86924052
_cell_angle_gamma 90.98947638
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.099113 | null | null | -0 | 3,884.539428 | 69.041298 |
[
-0.5000878569933809,
3.3982088846051095,
0.5281519665975719,
-0.2348203671017587,
1.5956569363010777,
3.078245332128463,
2.6493289798878084,
3.709219307193757,
2.34629826552701,
1.8510142893719892,
1.2846465137124299,
0.715514257847273,
3.794908812335902,
2.9631607728181355,
3.6261801188... | [
5.235251493354937,
0,
-0.5445847753517512,
-0.7349082240951396,
4.993865820906187,
-1.7292443712739658,
0,
0,
5.33564167
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002175753> | Ti4O7 | C2/m | O-Ti | 11 | # generated using pymatgen
data_Ti4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26349986
_cell_length_b 5.33564167
_cell_length_c 5.33564167
_cell_angle_alpha 108.91063663
_cell_angle_beta 95.93870041
_cell_angle_gamma 95.93870041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067289 | null | null | 0.001215 | 1,194.035994 | 106.079605 |
[
0.42520133425642925,
1.3896172614247824,
1.2851222973471084,
4.222119625508818,
5.4707191684581415,
3.293698424180747,
2.931543547654557,
3.565581445786257,
-0.6069203260743777,
1.71577741211069,
3.294754984096668,
5.185741047602233,
1.8240375632942336,
6.860336429882924,
5.5129448746133... | [
5.6465667929420285,
0,
-1.8682483061709074,
-0.9992458331767807,
6.860336429882924,
-3.0201062251548176,
0,
0,
9.46717525285358
] | [
65,
65,
65,
65,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003313797> | Tb2Sn2Pd5 | Imma | Pd-Sn-Tb | 18 | # generated using pymatgen
data_Tb2Sn2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94761030
_cell_length_b 7.56199377
_cell_length_c 9.46717525
_cell_angle_alpha 113.53940144
_cell_angle_beta 108.30754456
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.069407 | null | null | -0.000084 | 5,170.278333 | 93.629402 |
[
3.150764066269854,
6.701517228428388,
6.053777582324001,
5.13923793289896,
0.8961527745174666,
0.7337115823240004,
1.679586932898961,
0.8961527745174666,
4.5863544176760005,
-0.3088869337301464,
6.701517228428388,
9.906420417676,
-1.3704802258127375,
5.335805654718859,
2.987866107052,
... | [
6.919302,
0,
4.2368505233169395e-16,
-2.0889510008311856,
7.597670002945855,
4.824871603181956e-16,
0,
0,
10.640132
] | [
50,
50,
50,
50,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-5045 | SnGeS3 | P2_1/c | Ge-S-Sn | 20 | # generated using pymatgen
data_SnGeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91930200
_cell_length_b 7.87961330
_cell_length_c 10.64013200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.37338896
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.6591 | null | -0.000048 | 1,475.063034 | 10.911465 |
[
4.9650541200000005,
5.21408856149046,
-0.9365014886629238,
1.65501804,
1.3552874271708684,
7.484839429832645,
1.6550180399999999,
1.886143788331096,
3.2443802026008886,
4.9650541200000005,
4.683232200330232,
3.303957738568833,
4.9650541200000005,
1.955770633622121,
1.2486186430232387,
... | [
6.62007216,
0,
4.0536250904342523e-16,
-4.022582638454787e-16,
6.569375988661328,
-1.9314625088302797,
0,
0,
8.47980045
] | [
50,
50,
50,
50,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003445847> | Sn2GeS4 | P2_1/m | Ge-S-Sn | 14 | # generated using pymatgen
data_Sn2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62007216
_cell_length_b 6.84742640
_cell_length_c 8.47980045
_cell_angle_alpha 106.38386571
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068727 | null | null | 0 | 1,474.146742 | 11.415866 |
[
2.76671865,
1.6453323454330409,
6.429364038782355,
0.9222395499999995,
9.463482514126165,
3.0295282699074915,
2.7667186499999996,
6.147345310787114,
2.741787462179599,
0.9222395499999997,
4.961469548772092,
6.717104846510248,
2.7667186499999996,
10.092091021824016,
8.290135053047806,
0... | [
3.6889582,
0,
2.2588354259091907e-16,
-6.802187280039867e-16,
11.108814859559205,
-3.1355858413101543,
0,
0,
12.59447815
] | [
50,
50,
50,
50,
50,
50,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003573267> | Sn3GeS6 | P2_1/m | Ge-S-Sn | 20 | # generated using pymatgen
data_Sn3GeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68895820
_cell_length_b 11.54286213
_cell_length_c 12.59447815
_cell_angle_alpha 105.76230665
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.097229 | null | null | 0 | 1,449.246571 | 16.154942 |
[
1.5710275713024782,
2.684790824280242,
-0.049663509902073945,
0.8814497952770984,
1.5063442333234636,
3.22850772431767,
0,
0,
0,
0.641511801806716,
3.616417280559682,
2.3496809662807276,
1.8109655647728609,
0.5747177770440234,
0.8291632481348682
] | [
2.9493294018518066,
0,
-0.8052283027492674,
-0.49685203527222915,
4.191135057603705,
-1.8198321035103833,
0,
0,
5.8039046206752465
] | [
47,
47,
46,
8,
8
] | [
1,
1,
1
] | mp-5495 | Ag2PdO2 | Immm | Ag-O-Pd | 5 | # generated using pymatgen
data_Ag2PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05727600
_cell_length_b 4.59611400
_cell_length_c 5.80390462
_cell_angle_alpha 113.32524668
_cell_angle_beta 105.27077164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.053596 | 0 | 83.869151 | -0 | 3,301.91498 | 85.304832 |
[
0.017445758572290148,
3.361306676806688,
0.05858270800010524,
2.21365566476859,
1.2232084062311879,
2.0977832376187107,
0,
0,
0,
1.5592593931808167,
1.3248560912717007,
-0.09967172606576934,
0.6718420301600635,
3.259658991766175,
2.2560376716845854
] | [
2.919015015142742,
0,
-0.8692749028628648,
-0.687913591801862,
4.584515083037876,
-2.3100058416240654,
0,
0,
5.335646690105746
] | [
47,
47,
46,
8,
8
] | [
1,
1,
1
] | alex<agm003393845> | Ag2PdO2 | C2/m | Ag-O-Pd | 5 | # generated using pymatgen
data_Ag2PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04569984
_cell_length_b 5.17949135
_cell_length_c 5.33564669
_cell_angle_alpha 116.48675164
_cell_angle_beta 106.58339140
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.066155 | null | null | 0.000002 | 3,301.91498 | 86.044815 |
[
-1.7070410624136702e-16,
2.7878096176010563,
-1.4624881244769312,
-1.7070410624136702e-16,
2.7878096176010563,
1.7634368455230687,
1.540035,
0,
3.22592497,
0,
0,
0,
1.540035,
0.5277323606118799,
1.2332709949929168,
-2.595009682260013e-16,
4.237972424484774,
0.10309833579845847,
-... | [
3.08007,
0,
1.8859989333248942e-16,
-3.4140821248273404e-16,
5.5756192352021126,
-2.9249762489538624,
0,
0,
6.45184994
] | [
47,
47,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-997038 | AgPdO2 | P2/m | Ag-O-Pd | 8 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08007000
_cell_length_b 6.29627000
_cell_length_c 6.45184994
_cell_angle_alpha 117.68155507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0.000001 | 4,134.911221 | 120.874458 |
[
1.527215,
1.70372,
2.74816,
0,
0,
0,
1.527215,
0,
1.3445097984,
1.527215,
0,
4.1518102016
] | [
3.05443,
0,
1.870298961359825e-16,
-2.0864552446433284e-16,
3.40744,
2.0864552446433284e-16,
0,
0,
5.49632
] | [
47,
46,
8,
8
] | [
1,
1,
1
] | mp-997039 | AgPdO2 | Pmmm | Ag-O-Pd | 4 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05443000
_cell_length_b 3.40744000
_cell_length_c 5.49632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015565 | 0 | null | 0.000044 | 4,134.911221 | 109.297432 |
[
0.684904215056184,
1.2100476741377009,
2.9248900315460227,
1.6954374388119737,
4.476444554132699,
0.4794927636147924,
2.691031834314853,
2.8432461141351992,
4.731188199485804,
1.5008610073807742,
0,
-0.35144775238971293,
1.2019853256551087,
4.186517326251274,
-1.6277992277082503,
2.170... | [
3.0017220147615484,
0,
-0.7028955047794259,
-0.6213803608933907,
5.6864922282703985,
-2.653610808649977,
0,
0,
6.760889108590218
] | [
47,
47,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170207> | AgPdO2 | C2/m | Ag-O-Pd | 8 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08292023
_cell_length_b 6.30586693
_cell_length_c 6.76088911
_cell_angle_alpha 114.88612682
_cell_angle_beta 103.17915523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024424 | null | null | 0 | 4,134.911221 | 91.78801 |
[
3.0304922892276362,
1.0507511879310805,
1.5438584730284153,
0,
0,
0,
0.592671106254499,
3.1522535637932414,
1.54385847199531,
1.8115816977410677,
2.1015023758621605,
-1.6313012819715844,
2.482741736183095,
0.5253755939655401,
3.5756775616431304,
1.059545442216721,
3.5838097277208387,... | [
4.249402880714205,
0,
-1.6313012809384788,
-0.6262394852320692,
4.203004751724322,
-1.6313012830046902,
0,
0,
6.350319508966894
] | [
47,
47,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170212> | AgPdO2 | I4_122 | Ag-O-Pd | 8 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55176545
_cell_length_b 4.55176545
_cell_length_c 6.35031951
_cell_angle_alpha 111.00127324
_cell_angle_beta 111.00127324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046932 | null | null | 0.000081 | 4,134.911221 | 115.040077 |
[
0.3584656508876643,
5.158801729970301,
-0.23716991607661675,
4.415356461945988,
2.9740657448666856,
2.9554238003334223,
0.5814180766069106,
4.59655274502356,
2.6317690788593104,
2.6106409323846522,
3.536314729813426,
0.7141026472402733,
3.6868504157520916,
0.8253589048677634,
1.093552348... | [
4.821205557012769,
0,
-1.9129758555013376,
-0.5529370646537672,
5.4219116498913245,
-1.3935477759014547,
0,
0,
7.031845059229403
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003288178> | Ti5O2 | C2/c | O-Ti | 14 | # generated using pymatgen
data_Ti5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18685836
_cell_length_b 5.62537472
_cell_length_c 7.03184506
_cell_angle_alpha 104.34294931
_cell_angle_beta 111.64237188
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 1,470.275358 | 140.677414 |
[
0,
0,
0,
2.2950679275669255,
1.382513277189675,
4.063776150350196,
0.5187685707931792,
0.31249813057629794,
4.497902992532613,
4.071367284340672,
2.4525284238030527,
3.629649308167779
] | [
3.127872455331823,
0,
0.7975207053501959,
1.4622633998020278,
2.76502655437935,
0.7975207053501959,
0,
0,
6.53251089
] | [
47,
46,
8,
8
] | [
1,
1,
1
] | alex<agm002170209> | AgPdO2 | R-3m | Ag-O-Pd | 4 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22794445
_cell_length_b 3.22794445
_cell_length_c 6.53251089
_cell_angle_alpha 75.69594057
_cell_angle_beta 75.69594057
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058848 | null | null | 0.007447 | 4,134.911221 | 107.563835 |
[
2.246189265,
2.296700605,
2.7817177690872175e-16,
-1.4063235222565198e-16,
2.296700605,
2.746056685,
2.246189265,
0,
2.746056685,
0,
0,
0,
3.3692838975,
3.57232027482547,
4.119085027500001,
1.1230946325,
1.0210809351745298,
4.119085027500001,
1.1230946325,
1.0210809351745298,
... | [
4.49237853,
0,
2.750788493661396e-16,
-2.8126470445130395e-16,
4.59340121,
2.8126470445130395e-16,
0,
0,
5.49211337
] | [
47,
47,
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170208> | AgPdO2 | Pmna | Ag-O-Pd | 8 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49237853
_cell_length_b 4.59340121
_cell_length_c 5.49211337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031318 | null | null | -0.000017 | 4,134.911221 | 118.533623 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.