HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10244",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10242",
"results": [
{
"id": "mp-1218272",
"created_at": "2022-09-04T14:42:18.169324Z",
"structure_string": "Sr1 Ga1 Ge1\n1.0\n2.171194 -3.760619 0.000000\n2.171194 3.760619 0.000000\n0.000000 0.000000 4.707621\nSr Ga Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Sr",
"density": 4.967700207554004,
"density_atomic": 0.03902400166148344,
"volume": 76.87576548462968,
"volume_molar": 15.431889359372985,
"formula_full": "Sr1 Ga1 Ge1",
"formula_reduced": "SrGaGe",
"formula_anonymous": "ABC",
"energy": -10.91594068,
"energy_per_atom": -3.6386468933333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.91594068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.536000Z",
"spacegroup": 187
},
{
"id": "mp-1174084",
"created_at": "2022-09-04T14:42:18.045882Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.474287 6.392378 0.000000\n-1.474287 6.392378 0.000000\n0.000000 1.741792 9.746594\nLi Mn Co O\n6 2 2 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.405179 0.405179 0.281425 Li\n0.594821 0.594821 0.718575 Li\n0.190964 0.190964 0.917658 Li\n0.809036 0.809036 0.082342 Li\n0.500000 0.500000 0.000000 Li\n0.301181 0.301181 0.602684 Mn\n0.698819 0.698819 0.397316 Mn\n0.090330 0.090330 0.184582 Co\n0.909670 0.909670 0.815418 Co\n0.837948 0.837948 0.466581 O\n0.243587 0.243587 0.275008 O\n0.436190 0.436190 0.649023 O\n0.045116 0.045116 0.841851 O\n0.649802 0.649802 0.063659 O\n0.162052 0.162052 0.533419 O\n0.563810 0.563810 0.350977 O\n0.756413 0.756413 0.724992 O\n0.350198 0.350198 0.936341 O\n0.954884 0.954884 0.158149 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8812003510982973,
"density_atomic": 0.10886860050811864,
"volume": 183.70769814854506,
"volume_molar": 5.531568084730648,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -130.47838939000002,
"energy_per_atom": -6.523919469500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.99638939,
"band_gap": 0.1709,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.380000Z",
"spacegroup": 12
},
{
"id": "mp-761077",
"created_at": "2022-09-04T14:42:18.047983Z",
"structure_string": "Mn12 O10 F14\n1.0\n5.281928 0.000000 0.000000\n-0.148061 5.363168 0.000000\n-0.457596 -1.015104 14.790141\nMn O F\n12 10 14\ndirect\n0.984824 0.973585 0.001852 Mn\n0.479579 0.156813 0.830023 Mn\n0.986749 0.892667 0.665065 Mn\n0.530277 0.946673 0.492907 Mn\n0.942895 0.984961 0.332149 Mn\n0.439810 0.947601 0.179109 Mn\n0.976638 0.480622 0.833352 Mn\n0.521598 0.615814 0.987890 Mn\n0.615994 0.491690 0.341493 Mn\n0.993087 0.437765 0.493192 Mn\n0.412216 0.532950 0.673776 Mn\n0.916521 0.588699 0.161954 Mn\n0.839869 0.698137 0.419371 O\n0.181483 0.668936 0.584699 O\n0.707357 0.835515 0.088398 O\n0.131514 0.813800 0.238279 O\n0.823306 0.692453 0.924236 O\n0.145360 0.691501 0.751286 O\n0.653523 0.786973 0.264133 O\n0.742660 0.214469 0.411433 O\n0.646486 0.409092 0.764979 O\n0.312897 0.415620 0.900010 O\n0.646907 0.917091 0.745423 F\n0.334878 0.934156 0.922076 F\n0.337320 0.628509 0.419090 F\n0.222145 0.638069 0.068623 F\n0.684600 0.663177 0.589154 F\n0.734161 0.356907 0.076830 F\n0.410290 0.204450 0.593764 F\n0.414470 0.282949 0.256940 F\n0.905065 0.135686 0.574146 F\n0.838371 0.193424 0.905130 F\n0.910832 0.318835 0.248993 F\n0.215536 0.121653 0.417525 F\n0.230870 0.130944 0.095471 F\n0.129911 0.197815 0.747250 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.301143867468088,
"density_atomic": 0.08592436043804208,
"volume": 418.97315052997925,
"volume_molar": 7.008653575422788,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.20220653,
"energy_per_atom": -7.561172403611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.84820653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.002696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.998000Z",
"spacegroup": 1
},
{
"id": "mp-1019723",
"created_at": "2022-09-04T14:42:18.069076Z",
"structure_string": "Cs2 Zn8 B6 O18\n1.0\n5.072040 0.000000 0.000000\n0.000000 7.005119 0.000000\n0.000000 0.786777 13.152025\nCs Zn B O\n2 8 6 18\ndirect\n0.265424 0.000000 0.750000 Cs\n0.734576 0.000000 0.250000 Cs\n0.169054 0.789414 0.060565 Zn\n0.169054 0.210586 0.439435 Zn\n0.830946 0.210586 0.939435 Zn\n0.830946 0.789414 0.560565 Zn\n0.352972 0.488496 0.874270 Zn\n0.352972 0.511504 0.625730 Zn\n0.647028 0.511504 0.125730 Zn\n0.647028 0.488496 0.374270 Zn\n0.847502 0.500000 0.750000 B\n0.152498 0.500000 0.250000 B\n0.344655 0.192734 0.041997 B\n0.344655 0.807266 0.458003 B\n0.655345 0.807266 0.958003 B\n0.655345 0.192734 0.541997 B\n0.200116 0.277377 0.960793 O\n0.200116 0.722623 0.539207 O\n0.799884 0.722623 0.039207 O\n0.799884 0.277377 0.460793 O\n0.123354 0.500000 0.750000 O\n0.876646 0.500000 0.250000 O\n0.401598 0.729008 0.942281 O\n0.401598 0.270992 0.557719 O\n0.598402 0.270992 0.057719 O\n0.598402 0.729008 0.442281 O\n0.709960 0.406014 0.828945 O\n0.709960 0.593986 0.671055 O\n0.290040 0.593986 0.171055 O\n0.290040 0.406014 0.328945 O\n0.252237 0.043113 0.101365 O\n0.252237 0.956887 0.398635 O\n0.747763 0.956887 0.898635 O\n0.747763 0.043113 0.601365 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"B",
"O"
],
"chemical_system": "B-Cs-O-Zn",
"density": 4.05789540994131,
"density_atomic": 0.07275923163918521,
"volume": 467.29465435543386,
"volume_molar": 8.27680642624697,
"formula_full": "Cs2 Zn8 B6 O18",
"formula_reduced": "CsZn4(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -220.15677977,
"energy_per_atom": -6.475199405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.79077977000003,
"band_gap": 2.826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.053000Z",
"spacegroup": 13
},
{
"id": "mp-1518004",
"created_at": "2022-09-04T14:42:18.073387Z",
"structure_string": "Ba2 Sr2 Ti2 Bi2 O12\n1.0\n5.938362 -0.013140 -0.011973\n-0.013489 5.929376 -0.009417\n-0.017136 -0.013513 8.379034\nBa Sr Ti Bi O\n2 2 2 2 12\ndirect\n0.503113 0.512190 0.249631 Ba\n0.496887 0.487810 0.750369 Ba\n0.998361 0.017478 0.251117 Sr\n0.001639 0.982522 0.748883 Sr\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.239123 0.207327 0.970459 O\n0.255209 0.715642 0.524554 O\n0.760877 0.792673 0.029541 O\n0.744791 0.284358 0.475446 O\n0.287805 0.745663 0.972903 O\n0.207537 0.234657 0.527654 O\n0.712195 0.254337 0.027097 O\n0.792463 0.765343 0.472346 O\n0.439626 0.998710 0.236310 O\n0.043729 0.487225 0.266555 O\n0.560374 0.001290 0.763690 O\n0.956271 0.512775 0.733445 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Sr-Ti",
"density": 6.50406988269321,
"density_atomic": 0.0677899758182217,
"volume": 295.02887054613865,
"volume_molar": 8.883526933463324,
"formula_full": "Ba2 Sr2 Ti2 Bi2 O12",
"formula_reduced": "BaSrTiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -146.33852812,
"energy_per_atom": -7.316926406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.09452812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.363000Z",
"spacegroup": 2
},
{
"id": "mp-1223734",
"created_at": "2022-09-04T14:42:18.083297Z",
"structure_string": "K4 La4 Sb4 S18\n1.0\n4.135781 0.000000 0.000000\n0.000000 11.327862 0.000000\n0.000000 0.000000 17.079509\nK La Sb S\n4 4 4 18\ndirect\n0.500000 0.718321 0.057450 K\n0.500000 0.281679 0.942550 K\n0.500000 0.218321 0.442550 K\n0.500000 0.781679 0.557450 K\n0.500000 0.883536 0.294704 La\n0.500000 0.116464 0.705296 La\n0.500000 0.383536 0.205296 La\n0.500000 0.616464 0.794704 La\n0.000000 0.552490 0.383775 Sb\n0.000000 0.447510 0.616225 Sb\n0.000000 0.052490 0.116225 Sb\n0.000000 0.947510 0.883775 Sb\n0.000000 0.850477 0.172483 S\n0.000000 0.149523 0.827517 S\n0.000000 0.350477 0.327517 S\n0.000000 0.649523 0.672483 S\n0.000000 0.828837 0.411860 S\n0.000000 0.171163 0.588140 S\n0.000000 0.328837 0.088140 S\n0.000000 0.671163 0.911860 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.508477 0.120823 S\n0.000000 0.491523 0.879177 S\n0.000000 0.008477 0.379177 S\n0.000000 0.991523 0.620823 S\n0.500000 0.614075 0.288199 S\n0.500000 0.385925 0.711801 S\n0.500000 0.114075 0.211801 S\n0.500000 0.885925 0.788199 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"La",
"Sb",
"S"
],
"chemical_system": "K-La-S-Sb",
"density": 3.686092510301465,
"density_atomic": 0.0374921537968967,
"volume": 800.1674206959846,
"volume_molar": 16.062402796657853,
"formula_full": "K4 La4 Sb4 S18",
"formula_reduced": "K2La2Sb2S9",
"formula_anonymous": "A2B2C2D9",
"energy": -158.39512907,
"energy_per_atom": -5.2798376356666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34112907,
"band_gap": 1.1627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.724000Z",
"spacegroup": 55
},
{
"id": "mp-557857",
"created_at": "2022-09-04T14:42:18.089423Z",
"structure_string": "Sr2 Li4 Nb4 O14\n1.0\n2.838299 -9.167667 0.000000\n2.838299 9.167667 0.000000\n0.000000 0.000000 5.665583\nSr Li Nb O\n2 4 4 14\ndirect\n0.255062 0.255062 0.250000 Sr\n0.744938 0.744938 0.750000 Sr\n0.261584 0.738416 0.000000 Li\n0.738416 0.261584 0.000000 Li\n0.738416 0.261584 0.500000 Li\n0.261584 0.738416 0.500000 Li\n0.361563 0.130788 0.750000 Nb\n0.869212 0.638437 0.250000 Nb\n0.638437 0.869212 0.250000 Nb\n0.130788 0.361563 0.750000 Nb\n0.616312 0.383688 0.000000 O\n0.905198 0.094802 0.500000 O\n0.383688 0.616312 0.500000 O\n0.562836 0.999298 0.250000 O\n0.296984 0.296984 0.750000 O\n0.905198 0.094802 0.000000 O\n0.616312 0.383688 0.500000 O\n0.000702 0.437164 0.750000 O\n0.703016 0.703016 0.250000 O\n0.999298 0.562836 0.250000 O\n0.383688 0.616312 0.000000 O\n0.437164 0.000702 0.750000 O\n0.094802 0.905198 0.000000 O\n0.094802 0.905198 0.500000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.497781073405139,
"density_atomic": 0.08139911173219183,
"volume": 294.8435122850173,
"volume_molar": 7.3982880548048495,
"formula_full": "Sr2 Li4 Nb4 O14",
"formula_reduced": "SrLi2Nb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -193.05283468,
"energy_per_atom": -8.043868111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.43483468,
"band_gap": 1.6613,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.796000Z",
"spacegroup": 63
},
{
"id": "mp-27721",
"created_at": "2022-09-04T14:42:18.097932Z",
"structure_string": "As4 H12\n1.0\n5.934794 0.000000 0.000000\n0.000000 5.934794 0.000000\n0.000000 0.000000 5.934794\nAs H\n4 12\ndirect\n0.250000 0.750000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.250000 0.250000 0.250000 As\n0.320388 0.500000 0.000000 H\n0.820388 0.500000 0.000000 H\n0.500000 0.000000 0.820388 H\n0.000000 0.820388 0.500000 H\n0.179612 0.500000 0.000000 H\n0.679612 0.500000 0.000000 H\n0.500000 0.000000 0.320388 H\n0.500000 0.000000 0.679612 H\n0.000000 0.679612 0.500000 H\n0.000000 0.320388 0.500000 H\n0.000000 0.179612 0.500000 H\n0.500000 0.000000 0.179612 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"H"
],
"chemical_system": "As-H",
"density": 2.4767532610347036,
"density_atomic": 0.07654256925368771,
"volume": 209.03400755951424,
"volume_molar": 7.867701357189368,
"formula_full": "As4 H12",
"formula_reduced": "AsH3",
"formula_anonymous": "AB3",
"energy": -47.71843697999999,
"energy_per_atom": -2.9824023112499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.57043698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.270000Z",
"spacegroup": 208
},
{
"id": "mp-1222609",
"created_at": "2022-09-04T14:42:18.053135Z",
"structure_string": "Li4 Mn1 Co2 Ni1 O8\n1.0\n2.943476 0.000000 0.000000\n0.000000 5.146326 0.000000\n0.000000 1.868064 9.584880\nLi Mn Co Ni O\n4 1 2 1 8\ndirect\n0.000000 0.751068 0.260560 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.248932 0.739440 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.238701 0.260349 Co\n0.500000 0.761299 0.739651 Co\n0.000000 0.000000 0.500000 Ni\n0.500000 0.602338 0.112657 O\n0.000000 0.843232 0.878990 O\n0.500000 0.098412 0.630406 O\n0.000000 0.376054 0.366551 O\n0.500000 0.397662 0.887343 O\n0.000000 0.623946 0.633449 O\n0.500000 0.901588 0.369594 O\n0.000000 0.156768 0.121010 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.428982259845405,
"density_atomic": 0.11019845607834777,
"volume": 145.19259678760366,
"volume_molar": 5.464814094780456,
"formula_full": "Li4 Mn1 Co2 Ni1 O8",
"formula_reduced": "Li4MnCo2NiO8",
"formula_anonymous": "ABC2D4E8",
"energy": -104.53956208,
"energy_per_atom": -6.53372263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.55856208,
"band_gap": 0.7024000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0009461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.465000Z",
"spacegroup": 10
},
{
"id": "mp-1190405",
"created_at": "2022-09-04T14:42:18.066040Z",
"structure_string": "Ca4 Se4 O16\n1.0\n-1.298385 0.000000 6.638840\n8.314355 0.000000 -0.745465\n0.000000 6.466748 0.000000\nCa Se O\n4 4 16\ndirect\n0.688414 0.872997 0.641041 Ca\n0.188414 0.372997 0.858959 Ca\n0.311586 0.127003 0.358959 Ca\n0.811586 0.627003 0.141041 Ca\n0.818966 0.047568 0.193557 Se\n0.318966 0.547568 0.306443 Se\n0.181034 0.952432 0.806443 Se\n0.681034 0.452432 0.693557 Se\n0.020441 0.213874 0.156503 O\n0.520441 0.713874 0.343497 O\n0.979559 0.786126 0.843497 O\n0.479559 0.286126 0.656503 O\n0.422242 0.407127 0.187423 O\n0.922242 0.907127 0.312577 O\n0.577758 0.592873 0.812577 O\n0.077758 0.092873 0.687423 O\n0.802255 0.529473 0.479567 O\n0.302255 0.029473 0.020433 O\n0.197745 0.470527 0.520433 O\n0.697745 0.970527 0.979567 O\n0.657801 0.087863 0.369958 O\n0.157801 0.587863 0.130042 O\n0.342199 0.912137 0.630042 O\n0.842199 0.412137 0.869958 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Se",
"density": 3.4667373560308774,
"density_atomic": 0.06843645829505152,
"volume": 350.6902694544522,
"volume_molar": 8.799609024237666,
"formula_full": "Ca4 Se4 O16",
"formula_reduced": "CaSeO4",
"formula_anonymous": "ABC4",
"energy": -151.06019652999998,
"energy_per_atom": -6.294174855416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.06819653,
"band_gap": 3.4841000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.902000Z",
"spacegroup": 14
},
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 0.637912 0.807696 O\n0.024623 0.362088 0.692304 O\n0.475377 0.362088 0.192304 O\n0.975377 0.637912 0.307696 O\n0.394902 0.517713 0.764659 O\n0.894902 0.482287 0.735341 O\n0.605098 0.482287 0.235341 O\n0.105098 0.517713 0.264659 O\n0.471325 0.644935 0.646175 O\n0.971325 0.355065 0.853825 O\n0.528675 0.355065 0.353825 O\n0.028675 0.644935 0.146175 O\n0.827434 0.066593 0.411723 O\n0.327434 0.933407 0.088277 O\n0.172566 0.933407 0.588277 O\n0.672566 0.066593 0.911723 O\n0.621576 0.082360 0.397100 O\n0.121576 0.917640 0.102900 O\n0.378424 0.917640 0.602900 O\n0.878424 0.082360 0.897100 O\n0.718404 0.948815 0.344434 O\n0.218404 0.051185 0.155566 O\n0.281596 0.051185 0.655566 O\n0.781596 0.948815 0.844434 O\n0.701206 0.952394 0.509403 O\n0.201206 0.047606 0.990597 O\n0.298794 0.047606 0.490597 O\n0.798794 0.952394 0.009403 O\n0.860755 0.762358 0.454728 O\n0.360755 0.237642 0.045272 O\n0.139245 0.237642 0.545272 O\n0.639245 0.762358 0.954728 O\n0.604758 0.770950 0.436503 O\n0.104758 0.229050 0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
"formula_anonymous": "ABC4D5E11",
"energy": -1010.2328695,
"energy_per_atom": -5.739959485795454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -949.7768695,
"band_gap": 0.3153000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0228001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.084000Z",
"spacegroup": 14
},
{
"id": "mp-1094927",
"created_at": "2022-09-04T14:42:18.098382Z",
"structure_string": "Mg4 Cd2\n1.0\n1.601796 -8.219487 0.000000\n1.601796 8.219487 0.000000\n0.000000 0.000000 5.048288\nMg Cd\n4 2\ndirect\n0.000749 0.999251 0.000000 Mg\n0.332952 0.667048 0.000000 Mg\n0.666322 0.333678 0.000000 Mg\n0.444835 0.555165 0.500000 Mg\n0.109695 0.890305 0.500000 Cd\n0.778781 0.221219 0.500000 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.022866088132288,
"density_atomic": 0.04513622294558215,
"volume": 132.93092794303624,
"volume_molar": 13.342145990506356,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.72143409,
"energy_per_atom": -1.4535723483333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.72143409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.533000Z",
"spacegroup": 38
}
]
}