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=-decomposes_to&page=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12171",
"results": [
{
"id": "mp-772643",
"created_at": "2022-09-04T14:40:07.666886Z",
"structure_string": "Li24 V8 P16 O64\n1.0\n5.067744 0.000000 0.000000\n0.000000 12.314857 0.000000\n0.000000 0.000000 18.009620\nLi V P O\n24 8 16 64\ndirect\n0.053486 0.353067 0.751092 Li\n0.053486 0.146933 0.251092 Li\n0.067007 0.461167 0.939704 Li\n0.067007 0.038833 0.439704 Li\n0.038346 0.715372 0.581526 Li\n0.038346 0.784628 0.081526 Li\n0.452592 0.032889 0.179733 Li\n0.452592 0.467111 0.679733 Li\n0.413942 0.791585 0.828198 Li\n0.413942 0.708415 0.328198 Li\n0.459659 0.607556 0.514253 Li\n0.459659 0.892444 0.014253 Li\n0.540341 0.107556 0.514253 Li\n0.540341 0.392444 0.014253 Li\n0.586058 0.208415 0.328198 Li\n0.586058 0.291585 0.828198 Li\n0.547408 0.532889 0.179733 Li\n0.547408 0.967111 0.679733 Li\n0.961654 0.284628 0.081526 Li\n0.961654 0.215372 0.581526 Li\n0.932993 0.961167 0.939704 Li\n0.932993 0.538833 0.439704 Li\n0.946514 0.853067 0.751092 Li\n0.946514 0.646933 0.251092 Li\n0.087810 0.098457 0.763522 V\n0.087810 0.401543 0.263522 V\n0.430145 0.152005 0.007424 V\n0.430145 0.347995 0.507424 V\n0.569855 0.652005 0.007424 V\n0.569855 0.847995 0.507424 V\n0.912190 0.598457 0.763522 V\n0.912190 0.901543 0.263522 V\n0.002272 0.719139 0.919917 P\n0.002272 0.780861 0.419917 P\n0.043072 0.968461 0.596707 P\n0.043072 0.531539 0.096707 P\n0.445506 0.722144 0.674235 P\n0.445506 0.777856 0.174235 P\n0.481429 0.532620 0.850703 P\n0.481429 0.967380 0.350703 P\n0.518571 0.032620 0.850703 P\n0.518571 0.467380 0.350703 P\n0.554494 0.222144 0.674235 P\n0.554494 0.277856 0.174235 P\n0.956928 0.031539 0.096707 P\n0.956928 0.468461 0.596707 P\n0.997728 0.219139 0.919917 P\n0.997728 0.280861 0.419917 P\n0.003052 0.483937 0.682561 O\n0.003052 0.016063 0.182561 O\n0.029381 0.735480 0.834321 O\n0.029381 0.764520 0.334321 O\n0.092578 0.103990 0.940434 O\n0.092578 0.396010 0.440434 O\n0.072989 0.563153 0.551260 O\n0.072989 0.936847 0.051260 O\n0.113694 0.362591 0.580364 O\n0.113694 0.137409 0.080364 O\n0.145338 0.708341 0.693704 O\n0.145338 0.791659 0.193704 O\n0.209780 0.294093 0.956412 O\n0.209780 0.205907 0.456412 O\n0.209431 0.505246 0.815961 O\n0.209431 0.994754 0.315961 O\n0.277458 0.745733 0.952872 O\n0.277458 0.754267 0.452872 O\n0.301743 0.543060 0.318550 O\n0.301743 0.956940 0.818550 O\n0.344429 0.545308 0.080170 O\n0.344429 0.954692 0.580170 O\n0.397650 0.116487 0.688914 O\n0.397650 0.383513 0.188914 O\n0.435243 0.182462 0.217590 O\n0.435243 0.317538 0.717590 O\n0.447392 0.981388 0.436852 O\n0.447392 0.518612 0.936852 O\n0.452958 0.736367 0.587309 O\n0.452958 0.763633 0.087309 O\n0.425369 0.147419 0.828972 O\n0.425369 0.352581 0.328972 O\n0.574631 0.647419 0.828972 O\n0.574631 0.852581 0.328972 O\n0.547042 0.263633 0.087309 O\n0.547042 0.236367 0.587309 O\n0.552608 0.481388 0.436852 O\n0.552608 0.018612 0.936852 O\n0.564757 0.682462 0.217590 O\n0.564757 0.817538 0.717590 O\n0.602350 0.616487 0.688914 O\n0.602350 0.883513 0.188914 O\n0.655571 0.045308 0.080170 O\n0.655571 0.454692 0.580170 O\n0.698257 0.456940 0.818550 O\n0.698257 0.043060 0.318550 O\n0.722542 0.254267 0.452872 O\n0.722542 0.245733 0.952872 O\n0.790569 0.494754 0.315961 O\n0.790569 0.005246 0.815961 O\n0.790220 0.794093 0.956412 O\n0.790220 0.705907 0.456412 O\n0.854662 0.208341 0.693704 O\n0.854662 0.291659 0.193704 O\n0.886306 0.637409 0.080364 O\n0.886306 0.862591 0.580364 O\n0.927011 0.436847 0.051260 O\n0.927011 0.063153 0.551260 O\n0.907422 0.603990 0.940434 O\n0.907422 0.896010 0.440434 O\n0.970619 0.235480 0.834321 O\n0.970619 0.264520 0.334321 O\n0.996948 0.516063 0.182561 O\n0.996948 0.983937 0.682561 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.0931872015745414,
"density_atomic": 0.09964819398294317,
"volume": 1123.9541382874545,
"volume_molar": 6.0434018112067465,
"formula_full": "Li24 V8 P16 O64",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -820.8586971899999,
"energy_per_atom": -7.329095510625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.29069719,
"band_gap": 2.6842,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.975000Z",
"spacegroup": 29
},
{
"id": "mp-1217838",
"created_at": "2022-09-04T14:40:07.668485Z",
"structure_string": "Ta2 Ti2 Sb2 O12\n1.0\n4.898731 0.000000 0.000000\n-0.036835 5.563368 0.000000\n-2.439565 -0.214268 8.343664\nTa Ti Sb O\n2 2 2 12\ndirect\n0.585359 0.821949 0.651003 Ta\n0.414641 0.178051 0.348997 Ta\n0.937951 0.675179 0.346681 Ti\n0.062049 0.324821 0.653319 Ti\n0.300656 0.742588 0.999867 Sb\n0.699344 0.257412 0.000133 Sb\n0.092173 0.929532 0.277457 O\n0.820944 0.563505 0.725469 O\n0.907827 0.070468 0.722543 O\n0.179056 0.436495 0.274531 O\n0.655638 0.846988 0.436823 O\n0.219694 0.655254 0.560868 O\n0.344362 0.153012 0.563177 O\n0.780306 0.344746 0.439132 O\n0.654604 0.583951 0.136997 O\n0.518289 0.913482 0.863867 O\n0.345396 0.416049 0.863003 O\n0.481711 0.086518 0.136133 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ta",
"Ti",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta-Ti",
"density": 6.522163706313575,
"density_atomic": 0.07915790984472033,
"volume": 227.39357362150665,
"volume_molar": 7.6077561570452,
"formula_full": "Ta2 Ti2 Sb2 O12",
"formula_reduced": "TaTiSbO6",
"formula_anonymous": "ABCD6",
"energy": -160.29310218,
"energy_per_atom": -8.905172343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.04910218,
"band_gap": 2.4573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.449000Z",
"spacegroup": 2
},
{
"id": "mp-7359",
"created_at": "2022-09-04T14:40:07.686672Z",
"structure_string": "Ba2 Ag2 As2\n1.0\n2.336384 -4.046735 0.000000\n2.336384 4.046735 0.000000\n0.000000 0.000000 9.120371\nBa Ag As\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"As"
],
"chemical_system": "Ag-As-Ba",
"density": 6.164474640473252,
"density_atomic": 0.03479042712773214,
"volume": 172.46123417718204,
"volume_molar": 17.30976379763855,
"formula_full": "Ba2 Ag2 As2",
"formula_reduced": "BaAgAs",
"formula_anonymous": "ABC",
"energy": -23.56524511,
"energy_per_atom": -3.9275408516666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.56524511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.742000Z",
"spacegroup": 194
},
{
"id": "mp-1105019",
"created_at": "2022-09-04T14:40:07.691033Z",
"structure_string": "Dy3 Ga9 Ru3\n1.0\n6.439491 0.000000 0.000000\n0.000000 6.439491 0.000000\n0.000000 0.000000 6.439491\nDy Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Ga\n0.210736 0.210736 0.789264 Ga\n0.210736 0.789264 0.210736 Ga\n0.789264 0.210736 0.210736 Ga\n0.789264 0.789264 0.789264 Ga\n0.789264 0.789264 0.210736 Ga\n0.789264 0.210736 0.789264 Ga\n0.210736 0.789264 0.789264 Ga\n0.210736 0.210736 0.210736 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Ru"
],
"chemical_system": "Dy-Ga-Ru",
"density": 8.81936187135674,
"density_atomic": 0.056174166528508845,
"volume": 267.0266588181131,
"volume_molar": 10.720480840501148,
"formula_full": "Dy3 Ga9 Ru3",
"formula_reduced": "DyGa3Ru",
"formula_anonymous": "ABC3",
"energy": -77.70848031,
"energy_per_atom": -5.180565354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.70848031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.503000Z",
"spacegroup": 221
},
{
"id": "mp-1023188",
"created_at": "2022-09-04T14:40:07.696328Z",
"structure_string": "Ca2 Mg12 Cr2\n1.0\n5.188035 0.000000 0.000000\n0.000000 6.507136 0.000000\n0.000000 0.000000 11.299416\nCa Mg Cr\n2 12 2\ndirect\n0.500000 0.000000 0.166228 Ca\n0.500000 0.500000 0.666228 Ca\n0.500000 0.246337 0.418026 Mg\n0.500000 0.753663 0.418026 Mg\n0.000000 0.736486 0.083328 Mg\n0.000000 0.263514 0.083328 Mg\n0.000000 0.000000 0.337330 Mg\n0.000000 0.500000 0.328414 Mg\n0.500000 0.746337 0.918026 Mg\n0.500000 0.253663 0.918026 Mg\n0.000000 0.236486 0.583328 Mg\n0.000000 0.763514 0.583328 Mg\n0.000000 0.500000 0.837330 Mg\n0.000000 0.000000 0.828414 Mg\n0.500000 0.500000 0.165315 Cr\n0.500000 0.000000 0.665315 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Cr"
],
"chemical_system": "Ca-Cr-Mg",
"density": 2.0712486621024238,
"density_atomic": 0.04194413125777319,
"volume": 381.45980188908646,
"volume_molar": 14.357528882861201,
"formula_full": "Ca2 Mg12 Cr2",
"formula_reduced": "CaMg6Cr",
"formula_anonymous": "ABC6",
"energy": -39.81186374,
"energy_per_atom": -2.48824148375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.81186374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9392873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.623000Z",
"spacegroup": 38
},
{
"id": "mp-707323",
"created_at": "2022-09-04T14:40:07.725624Z",
"structure_string": "La2 H32 C4 N22 O34\n1.0\n4.596440 5.578169 0.000000\n-4.596440 5.578169 0.000000\n0.000000 1.611763 20.837733\nLa H C N O\n2 32 4 22 34\ndirect\n0.638624 0.361376 0.750000 La\n0.361376 0.638624 0.250000 La\n0.467989 0.992119 0.782270 H\n0.007881 0.532011 0.717730 H\n0.532011 0.007881 0.217730 H\n0.992119 0.467989 0.282270 H\n0.281272 0.145999 0.777458 H\n0.854001 0.718728 0.722542 H\n0.718728 0.854001 0.222542 H\n0.145999 0.281272 0.277458 H\n0.104337 0.319790 0.413439 H\n0.680210 0.895663 0.086561 H\n0.895663 0.680210 0.586561 H\n0.319790 0.104337 0.913439 H\n0.959833 0.283343 0.480431 H\n0.716657 0.040167 0.019569 H\n0.040167 0.716657 0.519569 H\n0.283343 0.959833 0.980431 H\n0.531118 0.205498 0.497995 H\n0.794502 0.468882 0.002005 H\n0.468882 0.794502 0.502005 H\n0.205498 0.531118 0.997995 H\n0.437079 0.272739 0.423067 H\n0.727261 0.562921 0.076933 H\n0.562921 0.727261 0.576933 H\n0.272739 0.437079 0.923067 H\n0.332963 0.169563 0.587636 H\n0.830437 0.667037 0.912364 H\n0.667037 0.830437 0.412364 H\n0.169563 0.332963 0.087636 H\n0.087671 0.209050 0.581567 H\n0.790950 0.912329 0.918433 H\n0.912329 0.790950 0.418433 H\n0.209050 0.087671 0.081567 H\n0.242539 0.238641 0.497011 C\n0.761359 0.757461 0.002989 C\n0.757461 0.761359 0.502989 C\n0.238641 0.242539 0.997011 C\n0.091516 0.287994 0.461152 N\n0.712006 0.908484 0.038848 N\n0.908484 0.712006 0.538848 N\n0.287994 0.091516 0.961152 N\n0.415802 0.232976 0.470250 N\n0.767024 0.584198 0.029750 N\n0.584198 0.767024 0.529750 N\n0.232976 0.415802 0.970250 N\n0.218927 0.193569 0.559603 N\n0.806431 0.781073 0.940397 N\n0.781073 0.806431 0.440397 N\n0.193569 0.218927 0.059603 N\n0.981205 0.018795 0.750000 N\n0.018795 0.981205 0.250000 N\n0.339544 0.594888 0.660063 N\n0.405112 0.660456 0.839937 N\n0.660456 0.405112 0.339937 N\n0.594888 0.339544 0.160063 N\n0.721050 0.228833 0.604836 N\n0.771167 0.278950 0.895164 N\n0.278950 0.771167 0.395164 N\n0.228833 0.721050 0.104836 N\n0.814401 0.998535 0.737182 O\n0.001465 0.185599 0.762818 O\n0.185599 0.001465 0.262818 O\n0.998535 0.814401 0.237182 O\n0.115444 0.884556 0.750000 O\n0.884556 0.115444 0.250000 O\n0.514844 0.611043 0.658245 O\n0.388957 0.485156 0.841755 O\n0.485156 0.388957 0.341755 O\n0.611043 0.514844 0.158245 O\n0.287085 0.485554 0.705040 O\n0.514446 0.712915 0.794960 O\n0.712915 0.514446 0.294960 O\n0.485554 0.287085 0.205040 O\n0.231491 0.680102 0.619930 O\n0.319898 0.768509 0.880070 O\n0.768509 0.319898 0.380070 O\n0.680102 0.231491 0.119930 O\n0.844619 0.288775 0.634811 O\n0.711225 0.155381 0.865189 O\n0.155381 0.711225 0.365189 O\n0.288775 0.844619 0.134811 O\n0.568351 0.208469 0.635597 O\n0.791531 0.431649 0.864403 O\n0.431649 0.791531 0.364403 O\n0.208469 0.568351 0.135597 O\n0.750347 0.192045 0.546626 O\n0.807955 0.249653 0.953374 O\n0.249653 0.807955 0.453374 O\n0.192045 0.750347 0.046626 O\n0.419006 0.128811 0.780182 O\n0.871189 0.580994 0.719818 O\n0.580994 0.871189 0.219818 O\n0.128811 0.419006 0.280182 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-La-N-O",
"density": 1.8807237702643762,
"density_atomic": 0.08796990556243087,
"volume": 1068.5472423667622,
"volume_molar": 6.84568287472604,
"formula_full": "La2 H32 C4 N22 O34",
"formula_reduced": "LaH16C2N11O17",
"formula_anonymous": "AB2C11D16E17",
"energy": -593.44412416,
"energy_per_atom": -6.313235363404256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.08612416,
"band_gap": 3.5554,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.595000Z",
"spacegroup": 15
},
{
"id": "mp-531717",
"created_at": "2022-09-04T14:40:07.727699Z",
"structure_string": "La15 Mn15 O48\n1.0\n7.866896 0.000000 0.000000\n-3.776664 8.716829 0.000000\n-3.898184 -1.884953 14.089713\nLa Mn O\n15 15 48\ndirect\n0.056313 0.712275 0.942969 La\n0.182861 0.066309 0.818919 La\n0.303351 0.436237 0.683634 La\n0.576634 0.700062 0.940603 La\n0.701327 0.060977 0.818633 La\n0.438988 0.822703 0.557473 La\n0.803801 0.430176 0.680866 La\n0.941697 0.815995 0.559733 La\n0.687252 0.554521 0.314766 La\n0.816292 0.935810 0.182149 La\n0.061587 0.184524 0.437780 La\n0.191014 0.563292 0.312870 La\n0.946326 0.291541 0.061021 La\n0.305436 0.945058 0.188322 La\n0.422506 0.296132 0.063887 La\n0.126851 0.381694 0.875110 Mn\n0.249286 0.749914 0.750480 Mn\n0.625617 0.376009 0.874627 Mn\n0.375696 0.124901 0.625774 Mn\n0.500906 0.498494 0.499466 Mn\n0.744392 0.746818 0.746910 Mn\n0.872584 0.125312 0.623144 Mn\n0.624710 0.879776 0.372783 Mn\n0.749938 0.248463 0.251264 Mn\n0.995488 0.496576 0.499227 Mn\n0.128439 0.876357 0.375572 Mn\n0.873499 0.619173 0.125595 Mn\n0.258110 0.251368 0.255113 Mn\n0.373686 0.625039 0.124855 Mn\n0.501052 0.000009 0.999956 Mn\n0.248133 0.580577 0.828995 O\n0.381852 0.362043 0.899361 O\n0.260861 0.014495 0.977879 O\n0.620079 0.203140 0.953418 O\n0.460355 0.224977 0.761208 O\n0.418973 0.897660 0.867622 O\n0.469306 0.335273 0.585507 O\n0.826525 0.847232 0.870879 O\n0.634709 0.118231 0.651383 O\n0.785656 0.530812 0.988756 O\n0.489168 0.757079 0.720467 O\n0.634602 0.545687 0.792661 O\n0.857256 0.952920 0.704172 O\n0.006010 0.741649 0.774398 O\n0.727166 0.967980 0.511043 O\n0.867697 0.388939 0.847708 O\n0.667592 0.649698 0.615021 O\n0.025807 0.189109 0.919148 O\n0.747462 0.074095 0.318670 O\n0.086062 0.603582 0.634554 O\n0.881704 0.865965 0.394340 O\n0.037202 0.273865 0.743400 O\n0.751648 0.522354 0.481785 O\n0.924867 0.306911 0.556895 O\n0.104915 0.700828 0.450478 O\n0.264408 0.505191 0.522058 O\n0.955569 0.718813 0.257422 O\n0.117613 0.131149 0.605083 O\n0.914860 0.399535 0.365156 O\n0.265790 0.920361 0.675758 O\n0.978045 0.813476 0.084303 O\n0.322554 0.362924 0.381887 O\n0.128582 0.610673 0.147804 O\n0.264005 0.005786 0.498879 O\n0.993324 0.258348 0.227395 O\n0.139514 0.044513 0.297512 O\n0.358131 0.454475 0.205086 O\n0.507969 0.249263 0.262906 O\n0.213026 0.473709 0.009468 O\n0.354123 0.862923 0.348225 O\n0.164775 0.149911 0.129992 O\n0.522546 0.672823 0.421111 O\n0.582915 0.099933 0.131507 O\n0.537379 0.773289 0.239929 O\n0.384066 0.797322 0.046210 O\n0.739352 0.985226 0.020854 O\n0.618154 0.634963 0.102363 O\n0.759556 0.417275 0.168340 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.317075755648168,
"density_atomic": 0.08072917616589333,
"volume": 966.1934346972023,
"volume_molar": 7.459683160428744,
"formula_full": "La15 Mn15 O48",
"formula_reduced": "La5Mn5O16",
"formula_anonymous": "A5B5C16",
"energy": -695.64549727,
"energy_per_atom": -8.91853201628205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.6494972700001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6749103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.561000Z",
"spacegroup": 1
},
{
"id": "mp-1516728",
"created_at": "2022-09-04T14:40:07.756648Z",
"structure_string": "Sr2 Sm1 Nb1 O6\n1.0\n-0.000000 -4.276520 -4.276520\n4.276520 -0.000000 -4.276520\n4.276520 -4.276520 0.000000\nSr Sm Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.000000 Nb\n0.765256 0.234744 0.234744 O\n0.234744 0.765256 0.765256 O\n0.765256 0.234744 0.765256 O\n0.234744 0.765256 0.234744 O\n0.765256 0.765256 0.234744 O\n0.234744 0.234744 0.765256 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sm-Sr",
"density": 5.461793864033151,
"density_atomic": 0.06392908404241976,
"volume": 156.42332671878358,
"volume_molar": 9.420032916479839,
"formula_full": "Sr2 Sm1 Nb1 O6",
"formula_reduced": "Sr2SmNbO6",
"formula_anonymous": "ABC2D6",
"energy": -81.15141449,
"energy_per_atom": -8.115141449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.02941449,
"band_gap": 2.8836,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.961000Z",
"spacegroup": 225
},
{
"id": "mp-571437",
"created_at": "2022-09-04T14:40:07.678617Z",
"structure_string": "La40 C40 Cl26\n1.0\n6.949685 0.000443 0.000000\n-1.924386 7.581365 0.000000\n0.000000 0.000000 43.179397\nLa C Cl\n40 40 26\ndirect\n0.392950 0.857089 0.771681 La\n0.362668 0.835696 0.171848 La\n0.891571 0.705609 0.929961 La\n0.873436 0.915941 0.422626 La\n0.118416 0.224189 0.480019 La\n0.885341 0.783527 0.822846 La\n0.373436 0.915941 0.077374 La\n0.107050 0.142911 0.271681 La\n0.123717 0.154844 0.972656 La\n0.637332 0.164304 0.828152 La\n0.137332 0.164304 0.671848 La\n0.124101 0.238190 0.780039 La\n0.623717 0.154844 0.527344 La\n0.114659 0.216473 0.177154 La\n0.376283 0.845156 0.472656 La\n0.391571 0.705609 0.570039 La\n0.607050 0.142911 0.228319 La\n0.381584 0.775811 0.980019 La\n0.608429 0.294391 0.429961 La\n0.881584 0.775811 0.519981 La\n0.892950 0.857089 0.728319 La\n0.385341 0.783527 0.677154 La\n0.600595 0.291502 0.130233 La\n0.399405 0.708498 0.869767 La\n0.626564 0.084059 0.922626 La\n0.127894 0.089989 0.878970 La\n0.899405 0.708498 0.630233 La\n0.872106 0.910011 0.121030 La\n0.875899 0.761810 0.219961 La\n0.614659 0.216473 0.322846 La\n0.372106 0.910011 0.378970 La\n0.100595 0.291502 0.369767 La\n0.624101 0.238190 0.719961 La\n0.126564 0.084059 0.577374 La\n0.876283 0.845156 0.027344 La\n0.627894 0.089989 0.621030 La\n0.618416 0.224189 0.019981 La\n0.108429 0.294391 0.070039 La\n0.862668 0.835696 0.328152 La\n0.375899 0.761810 0.280039 La\n0.719687 0.020368 0.984903 C\n0.712787 0.019744 0.285536 C\n0.217153 0.141377 0.113240 C\n0.761572 0.912429 0.263651 C\n0.219687 0.020368 0.515097 C\n0.269009 0.043041 0.436151 C\n0.267413 0.966819 0.316230 C\n0.217765 0.146374 0.414034 C\n0.780313 0.979632 0.484903 C\n0.238428 0.087571 0.736349 C\n0.235528 0.967783 0.635018 C\n0.782847 0.858623 0.886760 C\n0.738428 0.087571 0.763651 C\n0.282847 0.858623 0.613240 C\n0.720308 0.094029 0.465805 C\n0.287213 0.980256 0.714464 C\n0.261572 0.912429 0.236349 C\n0.289675 0.915827 0.834332 C\n0.717153 0.141377 0.386760 C\n0.735528 0.967783 0.864982 C\n0.769009 0.043041 0.063849 C\n0.282235 0.853626 0.914034 C\n0.779692 0.905971 0.965805 C\n0.232587 0.033181 0.816230 C\n0.220308 0.094029 0.034195 C\n0.782235 0.853626 0.585966 C\n0.280313 0.979632 0.015097 C\n0.732587 0.033181 0.683770 C\n0.710325 0.084173 0.165668 C\n0.279692 0.905971 0.534195 C\n0.212787 0.019744 0.214464 C\n0.210325 0.084173 0.334332 C\n0.264472 0.032217 0.135018 C\n0.730991 0.956959 0.563849 C\n0.764472 0.032217 0.364982 C\n0.787213 0.980256 0.785536 C\n0.717765 0.146374 0.085966 C\n0.789675 0.915827 0.665668 C\n0.230991 0.956959 0.936151 C\n0.767413 0.966819 0.183770 C\n-0.000084 0.476705 0.308289 Cl\n0.976318 0.642311 0.079479 Cl\n1.000084 0.523295 0.691711 Cl\n0.476318 0.642311 0.420521 Cl\n0.477298 0.585305 0.038097 Cl\n0.995973 0.590194 0.769147 Cl\n0.500084 0.523295 0.808289 Cl\n0.023682 0.357689 0.920521 Cl\n0.476368 0.578038 0.342629 Cl\n0.022702 0.414695 0.538097 Cl\n0.000000 0.500000 0.000000 Cl\n0.473843 0.642150 0.117383 Cl\n0.023632 0.421962 0.842629 Cl\n0.526157 0.357850 0.882617 Cl\n0.523682 0.357689 0.579479 Cl\n0.495973 0.590194 0.730853 Cl\n0.522702 0.414695 0.961903 Cl\n0.976368 0.578038 0.157371 Cl\n0.004027 0.409806 0.230853 Cl\n0.499916 0.476705 0.191711 Cl\n0.504027 0.409806 0.269147 Cl\n0.523632 0.421962 0.657371 Cl\n0.026157 0.357850 0.617383 Cl\n0.500000 0.500000 0.500000 Cl\n0.973843 0.642150 0.382617 Cl\n0.977298 0.585305 0.461903 Cl\n",
"nsites": 106,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 5.078832725767982,
"density_atomic": 0.04659182681192053,
"volume": 2275.0771380546057,
"volume_molar": 12.925315816247915,
"formula_full": "La40 C40 Cl26",
"formula_reduced": "La20C20Cl13",
"formula_anonymous": "A13B20C20",
"energy": -742.0875504400001,
"energy_per_atom": -7.00082594754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.12355044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0874849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.262000Z",
"spacegroup": 14
},
{
"id": "mp-1200181",
"created_at": "2022-09-04T14:40:07.689849Z",
"structure_string": "Cu8 As36 P12 S36 I8\n1.0\n14.169736 0.000000 0.000000\n0.000000 12.454022 0.000000\n0.000000 0.760400 16.333213\nCu As P S I\n8 36 12 36 8\ndirect\n0.737409 0.304535 0.579293 Cu\n0.237409 0.695465 0.920707 Cu\n0.262591 0.695465 0.420707 Cu\n0.762591 0.304535 0.079293 Cu\n0.777311 0.283100 0.817015 Cu\n0.277311 0.716900 0.682985 Cu\n0.222689 0.716900 0.182985 Cu\n0.722689 0.283100 0.317015 Cu\n0.755516 0.862927 0.684532 As\n0.255516 0.137073 0.815468 As\n0.244484 0.137073 0.315468 As\n0.744484 0.862927 0.184532 As\n0.790605 0.968950 0.808355 As\n0.290605 0.031050 0.691645 As\n0.209395 0.031050 0.191645 As\n0.709395 0.968950 0.308355 As\n0.622876 0.942391 0.763061 As\n0.122876 0.057609 0.736939 As\n0.377124 0.057609 0.236939 As\n0.877124 0.942391 0.263061 As\n0.460447 0.342132 0.574732 As\n0.960447 0.657868 0.925268 As\n0.539553 0.657868 0.425268 As\n0.039553 0.342132 0.074732 As\n0.990214 0.352447 0.557609 As\n0.490214 0.647553 0.942391 As\n0.009786 0.647553 0.442391 As\n0.509786 0.352447 0.057609 As\n0.138486 0.337066 0.947595 As\n0.638486 0.662934 0.552405 As\n0.861514 0.662934 0.052405 As\n0.361514 0.337066 0.447595 As\n0.080380 0.164846 0.016172 As\n0.580380 0.835154 0.483828 As\n0.919620 0.835154 0.983828 As\n0.419620 0.164846 0.516172 As\n0.406112 0.330437 0.934485 As\n0.906112 0.669563 0.565515 As\n0.593888 0.669563 0.065515 As\n0.093888 0.330437 0.434485 As\n0.467343 0.167583 0.013904 As\n0.967343 0.832417 0.486096 As\n0.532657 0.832417 0.986096 As\n0.032657 0.167583 0.513904 As\n0.732058 0.136119 0.636739 P\n0.232058 0.863881 0.863261 P\n0.267942 0.863881 0.363261 P\n0.767942 0.136119 0.136739 P\n0.906556 0.292018 0.899649 P\n0.406556 0.707982 0.600351 P\n0.093444 0.707982 0.100351 P\n0.593444 0.292018 0.399649 P\n0.635991 0.279210 0.883382 P\n0.135991 0.720790 0.616618 P\n0.364009 0.720790 0.116618 P\n0.864009 0.279210 0.383382 P\n0.775201 0.993696 0.583632 S\n0.275201 0.006304 0.916368 S\n0.224799 0.006304 0.416368 S\n0.724799 0.993696 0.083632 S\n0.821924 0.133656 0.741803 S\n0.321924 0.866344 0.758197 S\n0.178076 0.866344 0.258197 S\n0.678076 0.133656 0.241803 S\n0.599635 0.097908 0.687054 S\n0.099635 0.902092 0.812946 S\n0.400365 0.902092 0.312946 S\n0.900365 0.097908 0.187054 S\n0.604012 0.372885 0.511712 S\n0.104012 0.627115 0.988288 S\n0.395988 0.627115 0.488288 S\n0.895988 0.372885 0.011712 S\n0.849926 0.374210 0.488373 S\n0.349926 0.625790 0.011627 S\n0.150074 0.625790 0.511627 S\n0.650074 0.374210 0.988373 S\n0.027045 0.363898 0.847940 S\n0.527045 0.636102 0.652060 S\n0.972955 0.636102 0.152060 S\n0.472955 0.363898 0.347940 S\n0.949470 0.137525 0.939384 S\n0.449470 0.862475 0.560616 S\n0.050530 0.862475 0.060616 S\n0.550530 0.137525 0.439384 S\n0.513344 0.345935 0.830678 S\n0.013344 0.654065 0.669322 S\n0.486656 0.654065 0.169322 S\n0.986656 0.345935 0.330678 S\n0.594200 0.130187 0.934421 S\n0.094200 0.869813 0.565579 S\n0.405800 0.869813 0.065579 S\n0.905800 0.130187 0.434421 S\n0.767122 0.434577 0.700517 I\n0.267122 0.565423 0.799483 I\n0.232878 0.565423 0.299483 I\n0.732878 0.434577 0.200517 I\n0.778057 0.719439 0.375516 I\n0.278057 0.280561 0.124484 I\n0.221943 0.280561 0.624484 I\n0.721943 0.719439 0.875516 I\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Cu",
"As",
"P",
"S",
"I"
],
"chemical_system": "As-Cu-I-P-S",
"density": 3.3107978075837674,
"density_atomic": 0.03469420871954074,
"volume": 2882.325428095936,
"volume_molar": 17.357769444120986,
"formula_full": "Cu8 As36 P12 S36 I8",
"formula_reduced": "Cu2As9P3S9I2",
"formula_anonymous": "A2B2C3D9E9",
"energy": -465.82298255,
"energy_per_atom": -4.6582298255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.68298255,
"band_gap": 2.0858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.195000Z",
"spacegroup": 14
},
{
"id": "mp-1227016",
"created_at": "2022-09-04T14:40:07.698317Z",
"structure_string": "Cd10 Te2 S8\n1.0\n-2.144535 -3.725934 0.001409\n-4.289070 0.000000 0.000000\n0.000000 0.013825 -35.082612\nCd Te S\n10 2 8\ndirect\n0.666801 0.666599 0.109379 Cd\n0.666842 0.666579 0.301121 Cd\n0.666888 0.666556 0.495415 Cd\n0.667183 0.666408 0.685122 Cd\n0.668860 0.665570 0.897059 Cd\n0.332798 0.333601 0.014812 Cd\n0.332911 0.333544 0.204610 Cd\n0.332843 0.333579 0.398778 Cd\n0.332787 0.333607 0.590874 Cd\n0.332753 0.333623 0.802159 Cd\n0.332314 0.333843 0.720801 Te\n0.332511 0.333744 0.932907 Te\n0.667041 0.666480 0.035878 S\n0.667359 0.666320 0.227033 S\n0.667213 0.666393 0.421772 S\n0.667205 0.666398 0.612679 S\n0.667017 0.666491 0.824368 S\n0.332801 0.333600 0.130897 S\n0.332927 0.333536 0.324558 S\n0.332945 0.333528 0.517776 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Te",
"S"
],
"chemical_system": "Cd-S-Te",
"density": 4.845037229304826,
"density_atomic": 0.035673017602559164,
"volume": 560.6478325670215,
"volume_molar": 16.88150082253758,
"formula_full": "Cd10 Te2 S8",
"formula_reduced": "Cd5TeS4",
"formula_anonymous": "AB4C5",
"energy": -64.80684748,
"energy_per_atom": -3.240342374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.93884748,
"band_gap": 0.0142999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.953000Z",
"spacegroup": 156
},
{
"id": "mp-1097609",
"created_at": "2022-09-04T14:40:07.702774Z",
"structure_string": "Li1 Ca2 Pb1\n1.0\n-6.521356 6.657798 9.409206\n6.521356 -6.657798 9.409206\n6.521356 6.657798 -9.409206\nLi Ca Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.260227 0.260227 Ca\n0.000000 0.739773 0.739773 Ca\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Pb"
],
"chemical_system": "Ca-Li-Pb",
"density": 0.299056634110469,
"density_atomic": 0.0024478144818974507,
"volume": 1634.1107668009854,
"volume_molar": 246.02112637767672,
"formula_full": "Li1 Ca2 Pb1",
"formula_reduced": "LiCa2Pb",
"formula_anonymous": "ABC2",
"energy": -4.88444986,
"energy_per_atom": -1.221112465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.88444986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1201557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.188000Z",
"spacegroup": 71
}
]
}