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=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=88",
"results": [
{
"id": "mp-542274",
"created_at": "2022-09-04T14:40:39.171212Z",
"structure_string": "Na6 Fe4 Mo6 O24\n1.0\n6.909306 6.210353 0.000000\n-6.909306 6.210353 0.000000\n0.000000 2.967446 6.696100\nNa Fe Mo O\n6 4 6 24\ndirect\n0.508919 0.491082 0.250000 Na\n0.491081 0.508918 0.750000 Na\n0.767593 0.232407 0.750000 Na\n0.232407 0.767593 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.445928 0.126105 0.629495 Fe\n0.873895 0.554072 0.870505 Fe\n0.554072 0.873895 0.370505 Fe\n0.126105 0.445928 0.129495 Fe\n0.836992 0.619261 0.373024 Mo\n0.380739 0.163008 0.126976 Mo\n0.163008 0.380739 0.626976 Mo\n0.619261 0.836992 0.873024 Mo\n0.780132 0.219868 0.250000 Mo\n0.219868 0.780132 0.750000 Mo\n0.658804 0.258167 0.476420 O\n0.741833 0.341196 0.023580 O\n0.341196 0.741833 0.523580 O\n0.258167 0.658804 0.976420 O\n0.963453 0.794748 0.305346 O\n0.205252 0.036547 0.194654 O\n0.036547 0.205252 0.694654 O\n0.794748 0.963453 0.805346 O\n0.839187 0.502652 0.611635 O\n0.497348 0.160813 0.888365 O\n0.160813 0.497348 0.388365 O\n0.502652 0.839187 0.111635 O\n0.644920 0.655153 0.400013 O\n0.344847 0.355080 0.099987 O\n0.355080 0.344847 0.599987 O\n0.655153 0.644920 0.900013 O\n0.758083 0.021733 0.231308 O\n0.978267 0.241917 0.268692 O\n0.241917 0.978267 0.768692 O\n0.021733 0.758083 0.731308 O\n0.899472 0.537293 0.172096 O\n0.462707 0.100528 0.327904 O\n0.100528 0.462707 0.827904 O\n0.537293 0.899472 0.672096 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-Na-O",
"density": 3.8170771230399345,
"density_atomic": 0.06960771079294312,
"volume": 574.6489798951301,
"volume_molar": 8.65154261129721,
"formula_full": "Na6 Fe4 Mo6 O24",
"formula_reduced": "Na3Fe2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -304.21656847,
"energy_per_atom": -7.60541421175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.49256847,
"band_gap": 0.2606000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.873000Z",
"spacegroup": 15
},
{
"id": "mp-1105732",
"created_at": "2022-09-04T14:40:39.317282Z",
"structure_string": "Cs2 Fe4 F12\n1.0\n0.000000 5.315145 5.315145\n5.315145 0.000000 5.315145\n5.315145 5.315145 0.000000\nCs Fe F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.306268 0.306268 0.693732 F\n0.693732 0.693732 0.306268 F\n0.306268 0.693732 0.306268 F\n0.693732 0.306268 0.693732 F\n0.693732 0.306268 0.306268 F\n0.306268 0.693732 0.693732 F\n0.943732 0.943732 0.556268 F\n0.556268 0.556268 0.943732 F\n0.943732 0.556268 0.943732 F\n0.556268 0.943732 0.556268 F\n0.556268 0.943732 0.943732 F\n0.943732 0.556268 0.556268 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 3.965490562718316,
"density_atomic": 0.05993729774551228,
"volume": 300.3138392462434,
"volume_molar": 10.047401178427169,
"formula_full": "Cs2 Fe4 F12",
"formula_reduced": "CsFe2F6",
"formula_anonymous": "AB2C6",
"energy": -107.74060484,
"energy_per_atom": -5.985589157777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.17260484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.564000Z",
"spacegroup": 227
},
{
"id": "mp-977361",
"created_at": "2022-09-04T14:40:39.544367Z",
"structure_string": "Zn1 Fe1 Rh2\n1.0\n0.000000 3.016771 3.016771\n3.016771 0.000000 3.016771\n3.016771 3.016771 0.000000\nZn Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"Rh"
],
"chemical_system": "Fe-Rh-Zn",
"density": 9.890679743599044,
"density_atomic": 0.07284553914190497,
"volume": 54.91070623017695,
"volume_molar": 8.267000053728363,
"formula_full": "Zn1 Fe1 Rh2",
"formula_reduced": "ZnFeRh2",
"formula_anonymous": "ABC2",
"energy": -25.56609332,
"energy_per_atom": -6.39152333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.56609332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1661227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.235000Z",
"spacegroup": 225
},
{
"id": "mp-556509",
"created_at": "2022-09-04T14:40:39.128003Z",
"structure_string": "U2 Ti2 Nb4 O20\n1.0\n0.000000 6.303714 8.643062\n3.652154 0.000000 8.643062\n3.652154 6.303714 0.000000\nU Ti Nb O\n2 2 4 20\ndirect\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 U\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.029418 0.029418 0.470582 Nb\n0.779418 0.779418 0.220582 Nb\n0.470582 0.470582 0.029418 Nb\n0.220582 0.220582 0.779418 Nb\n0.703364 0.296636 0.703364 O\n0.953364 0.546636 0.953364 O\n0.950963 0.551694 0.346855 O\n0.604438 0.604438 0.395562 O\n0.099512 0.903145 0.698306 O\n0.698306 0.299037 0.099512 O\n0.296636 0.703364 0.296636 O\n0.551694 0.950963 0.150488 O\n0.546636 0.953364 0.546636 O\n0.903145 0.099512 0.299037 O\n0.150488 0.346855 0.551694 O\n0.134279 0.134279 0.365721 O\n0.365721 0.365721 0.134279 O\n0.854438 0.854438 0.645562 O\n0.395562 0.395562 0.604438 O\n0.115721 0.115721 0.884279 O\n0.645562 0.645562 0.854438 O\n0.884279 0.884279 0.115721 O\n0.346855 0.150488 0.950963 O\n0.299037 0.698306 0.903145 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"U",
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti-U",
"density": 5.271674641964047,
"density_atomic": 0.07035821685560001,
"volume": 397.96346825369267,
"volume_molar": 8.559257225576888,
"formula_full": "U2 Ti2 Nb4 O20",
"formula_reduced": "UTiNb2O10",
"formula_anonymous": "ABC2D10",
"energy": -269.73686773,
"energy_per_atom": -9.633459561785713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.99686773,
"band_gap": 1.9478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.968000Z",
"spacegroup": 70
},
{
"id": "mp-1385829",
"created_at": "2022-09-04T14:40:39.130466Z",
"structure_string": "Ca1 Mn2 N2\n1.0\n3.266582 0.000000 0.000000\n0.000000 3.266582 0.000000\n0.000000 0.000000 6.775199\nCa Mn N\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.647886 Mn\n0.000000 0.000000 0.352114 Mn\n0.000000 0.500000 0.244115 N\n0.500000 0.000000 0.755885 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"N"
],
"chemical_system": "Ca-Mn-N",
"density": 4.087714803228663,
"density_atomic": 0.06916092916825918,
"volume": 72.29515363848968,
"volume_molar": 8.70743182953622,
"formula_full": "Ca1 Mn2 N2",
"formula_reduced": "Ca(MnN)2",
"formula_anonymous": "AB2C2",
"energy": -38.27116817,
"energy_per_atom": -7.654233634000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.54916817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.134000Z",
"spacegroup": 115
},
{
"id": "mp-1225056",
"created_at": "2022-09-04T14:40:39.132116Z",
"structure_string": "Ga1 Fe1 Bi2 O6\n1.0\n3.750075 0.000000 0.000000\n0.136927 5.932596 0.000000\n0.173889 1.394168 5.948044\nGa Fe Bi O\n1 1 2 6\ndirect\n0.542737 0.007942 0.553177 Ga\n0.548589 0.522529 0.066456 Fe\n0.001535 0.005252 0.002448 Bi\n0.003672 0.496415 0.504830 Bi\n0.569824 0.800702 0.370602 O\n0.571628 0.306514 0.880100 O\n0.042559 0.078840 0.623470 O\n0.043483 0.572866 0.120553 O\n0.544959 0.327560 0.372325 O\n0.547614 0.830180 0.871440 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ga",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Ga-O",
"density": 8.025052070684476,
"density_atomic": 0.07556855178293599,
"volume": 132.33017920899317,
"volume_molar": 7.969109659925825,
"formula_full": "Ga1 Fe1 Bi2 O6",
"formula_reduced": "GaFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -66.69200026,
"energy_per_atom": -6.669200026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.31400026,
"band_gap": 1.6718000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.824000Z",
"spacegroup": 1
},
{
"id": "mp-27085",
"created_at": "2022-09-04T14:40:39.145496Z",
"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.449106 0.000000 0.000000\n0.000000 9.943130 0.000000\n0.000000 0.000000 16.958376\nLi Mn P O\n4 16 12 48\ndirect\n0.000000 0.779312 0.402363 Li\n0.000000 0.220688 0.597637 Li\n0.500000 0.279312 0.097637 Li\n0.500000 0.720688 0.902363 Li\n0.000000 0.481842 0.134070 Mn\n0.000000 0.518158 0.865930 Mn\n0.000000 0.944457 0.905517 Mn\n0.000000 0.055543 0.094483 Mn\n0.752252 0.253069 0.304477 Mn\n0.752252 0.746931 0.695523 Mn\n0.747748 0.753069 0.195523 Mn\n0.747748 0.246931 0.804477 Mn\n0.500000 0.981842 0.365930 Mn\n0.500000 0.555543 0.405517 Mn\n0.500000 0.444457 0.594483 Mn\n0.500000 0.018158 0.634070 Mn\n0.252252 0.753069 0.195523 Mn\n0.252252 0.246931 0.804477 Mn\n0.247748 0.253069 0.304477 Mn\n0.247748 0.746931 0.695523 Mn\n0.500000 0.947714 0.829421 P\n0.500000 0.538978 0.784762 P\n0.500000 0.781464 0.534716 P\n0.500000 0.218536 0.465284 P\n0.500000 0.461022 0.215238 P\n0.500000 0.052286 0.170579 P\n0.000000 0.281464 0.965284 P\n0.000000 0.038978 0.715238 P\n0.000000 0.447714 0.670579 P\n0.000000 0.552286 0.329421 P\n0.000000 0.961022 0.284762 P\n0.000000 0.718536 0.034716 P\n0.000000 0.396029 0.320382 O\n0.191892 0.605910 0.373161 O\n0.191161 0.332047 0.916542 O\n0.191161 0.667953 0.083458 O\n0.194308 0.096508 0.674062 O\n0.194308 0.903492 0.325938 O\n0.305692 0.596508 0.825938 O\n0.500000 0.163372 0.549368 O\n0.308839 0.832047 0.583458 O\n0.308839 0.167953 0.416542 O\n0.308108 0.894090 0.873161 O\n0.308108 0.105910 0.126839 O\n0.500000 0.103971 0.820382 O\n0.500000 0.382978 0.778744 O\n0.500000 0.885104 0.742514 O\n0.500000 0.596428 0.697323 O\n0.000000 0.874344 0.027026 O\n0.000000 0.336628 0.049368 O\n0.000000 0.903572 0.197323 O\n0.000000 0.614896 0.242514 O\n0.000000 0.117022 0.278744 O\n0.191892 0.394090 0.626839 O\n0.000000 0.603971 0.679618 O\n0.000000 0.882978 0.721256 O\n0.000000 0.385104 0.757486 O\n0.000000 0.096428 0.802677 O\n0.000000 0.663372 0.950632 O\n0.000000 0.125656 0.972974 O\n0.808108 0.605910 0.373161 O\n0.808108 0.394090 0.626839 O\n0.808839 0.667953 0.083458 O\n0.808839 0.332047 0.916542 O\n0.805692 0.903492 0.325938 O\n0.805692 0.096508 0.674062 O\n0.694308 0.403492 0.174062 O\n0.694308 0.596508 0.825938 O\n0.691161 0.167953 0.416542 O\n0.691161 0.832047 0.583458 O\n0.691892 0.105910 0.126839 O\n0.691892 0.894090 0.873161 O\n0.500000 0.896029 0.179618 O\n0.500000 0.617022 0.221256 O\n0.500000 0.114896 0.257486 O\n0.500000 0.403572 0.302677 O\n0.500000 0.836628 0.450632 O\n0.500000 0.374344 0.472974 O\n0.500000 0.625656 0.527026 O\n0.305692 0.403492 0.174062 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.124919971511919,
"density_atomic": 0.07356700809125456,
"volume": 1087.4439789744579,
"volume_molar": 8.185925887498334,
"formula_full": "Li4 Mn16 P12 O48",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -659.56364577,
"energy_per_atom": -8.244545572125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.89964577,
"band_gap": 3.3117,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.510000Z",
"spacegroup": 58
},
{
"id": "mp-758638",
"created_at": "2022-09-04T14:40:39.156884Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.013936 0.000000 0.000000\n0.000000 6.180735 0.000000\n0.000000 0.000000 10.900448\nLi Co Si O\n8 4 4 16\ndirect\n0.317186 0.998837 0.587261 Li\n0.682814 0.001163 0.412739 Li\n0.182814 0.998837 0.087261 Li\n0.317186 0.501163 0.587261 Li\n0.182814 0.501163 0.087261 Li\n0.817186 0.498837 0.912739 Li\n0.682814 0.498837 0.412739 Li\n0.817186 0.001163 0.912739 Li\n0.178836 0.750000 0.330765 Co\n0.321164 0.750000 0.830765 Co\n0.678836 0.250000 0.169235 Co\n0.821164 0.250000 0.669235 Co\n0.674017 0.750000 0.163183 Si\n0.825983 0.750000 0.663183 Si\n0.325983 0.250000 0.836817 Si\n0.174017 0.250000 0.336817 Si\n0.783122 0.968837 0.091321 O\n0.716878 0.968837 0.591321 O\n0.344367 0.750000 0.164186 O\n0.720244 0.750000 0.807575 O\n0.779756 0.750000 0.307575 O\n0.155633 0.750000 0.664186 O\n0.783122 0.531163 0.091321 O\n0.716878 0.531163 0.591321 O\n0.216878 0.468837 0.908679 O\n0.283122 0.468837 0.408679 O\n0.220244 0.250000 0.692425 O\n0.844367 0.250000 0.335814 O\n0.279756 0.250000 0.192425 O\n0.655633 0.250000 0.835814 O\n0.216878 0.031163 0.908679 O\n0.283122 0.031163 0.408679 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.242365702492661,
"density_atomic": 0.09472982197932295,
"volume": 337.80280941501996,
"volume_molar": 6.357175210689699,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.82128114,
"energy_per_atom": -7.025665035625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.27728114,
"band_gap": 2.3831,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.954000Z",
"spacegroup": 62
},
{
"id": "mp-1184505",
"created_at": "2022-09-04T14:40:39.161587Z",
"structure_string": "Gd1 Pa1 Tc2\n1.0\n0.000000 3.438752 3.438752\n3.438752 0.000000 3.438752\n3.438752 3.438752 0.000000\nGd Pa Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Pa",
"Tc"
],
"chemical_system": "Gd-Pa-Tc",
"density": 11.930040692209607,
"density_atomic": 0.04918440565145402,
"volume": 81.32659014619503,
"volume_molar": 12.244004334780387,
"formula_full": "Gd1 Pa1 Tc2",
"formula_reduced": "GdPaTc2",
"formula_anonymous": "ABC2",
"energy": -44.65079324,
"energy_per_atom": -11.16269831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.65079324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8323621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.275000Z",
"spacegroup": 225
},
{
"id": "mp-557276",
"created_at": "2022-09-04T14:40:39.164576Z",
"structure_string": "Ca8 V4 Cl4 O16\n1.0\n6.397960 0.000000 0.000000\n0.000000 7.204389 0.000000\n0.000000 0.000000 11.190288\nCa V Cl O\n8 4 4 16\ndirect\n0.858883 0.972593 0.250000 Ca\n0.141117 0.472593 0.250000 Ca\n0.379332 0.750000 0.000000 Ca\n0.620668 0.250000 0.500000 Ca\n0.858883 0.527407 0.750000 Ca\n0.141117 0.027407 0.750000 Ca\n0.379332 0.750000 0.500000 Ca\n0.620668 0.250000 0.000000 Ca\n0.873142 0.750000 0.000000 V\n0.126858 0.250000 0.000000 V\n0.873142 0.750000 0.500000 V\n0.126858 0.250000 0.500000 V\n0.509599 0.804816 0.750000 Cl\n0.490401 0.195184 0.250000 Cl\n0.490401 0.304816 0.750000 Cl\n0.509599 0.695184 0.250000 Cl\n0.034995 0.730677 0.124758 O\n0.291323 0.436053 0.029061 O\n0.034995 0.769323 0.875242 O\n0.291323 0.063947 0.529061 O\n0.965005 0.269323 0.875242 O\n0.708677 0.563947 0.529061 O\n0.034995 0.730677 0.375242 O\n0.291323 0.436053 0.470939 O\n0.708677 0.936053 0.029061 O\n0.291323 0.063947 0.970939 O\n0.708677 0.936053 0.470939 O\n0.965005 0.230677 0.375242 O\n0.708677 0.563947 0.970939 O\n0.965005 0.269323 0.624758 O\n0.965005 0.230677 0.124758 O\n0.034995 0.769323 0.624758 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"V",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-V",
"density": 2.9688666916728033,
"density_atomic": 0.06203975004298963,
"volume": 515.7983386107459,
"volume_molar": 9.70690687152517,
"formula_full": "Ca8 V4 Cl4 O16",
"formula_reduced": "Ca2VClO4",
"formula_anonymous": "ABC2D4",
"energy": -235.24294405,
"energy_per_atom": -7.3513420015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.99494405,
"band_gap": 3.4639000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.641000Z",
"spacegroup": 57
},
{
"id": "mp-30252",
"created_at": "2022-09-04T14:40:39.172871Z",
"structure_string": "Na10 Ca1 Sn12\n1.0\n-5.652996 5.652996 5.652996\n5.652996 -5.652996 5.652996\n5.652996 5.652996 -5.652996\nNa Ca Sn\n10 1 12\ndirect\n0.250000 0.500000 0.750000 Na\n0.386529 0.386529 0.386529 Na\n0.000000 0.613471 0.000000 Na\n0.613471 0.000000 0.000000 Na\n0.000000 0.000000 0.613471 Na\n0.750000 0.500000 0.250000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.629301 0.629301 0.817490 Sn\n0.000000 0.188188 0.370699 Sn\n0.188188 0.000000 0.370699 Sn\n0.811812 0.182510 0.811812 Sn\n0.182510 0.811812 0.811812 Sn\n0.817490 0.629301 0.629301 Sn\n0.000000 0.370699 0.188188 Sn\n0.370699 0.000000 0.188188 Sn\n0.629301 0.817490 0.629301 Sn\n0.188188 0.370699 0.000000 Sn\n0.370699 0.188188 0.000000 Sn\n0.811812 0.811812 0.182510 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Ca",
"Sn"
],
"chemical_system": "Ca-Na-Sn",
"density": 3.893978424803818,
"density_atomic": 0.031829646121927097,
"volume": 722.5967864014533,
"volume_molar": 18.919911132318287,
"formula_full": "Na10 Ca1 Sn12",
"formula_reduced": "Na10CaSn12",
"formula_anonymous": "AB10C12",
"energy": -69.40029118,
"energy_per_atom": -3.017403964347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.40029118,
"band_gap": 0.6648999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.142000Z",
"spacegroup": 217
},
{
"id": "mp-556298",
"created_at": "2022-09-04T14:40:33.660871Z",
"structure_string": "Si2 H24 C4 N4 F12\n1.0\n6.406600 0.000000 0.000000\n0.000000 7.309531 0.000000\n0.000000 0.000000 9.484001\nSi H C N F\n2 24 4 4 12\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.870021 0.658314 0.632733 H\n0.139318 0.501314 0.140866 H\n0.860682 0.498686 0.859134 H\n0.639318 0.998686 0.640866 H\n0.139318 0.498686 0.859134 H\n0.360682 0.001314 0.359134 H\n0.129979 0.658314 0.632733 H\n0.870021 0.341686 0.367267 H\n0.360682 0.998686 0.640866 H\n0.860682 0.501314 0.140866 H\n0.370021 0.158314 0.867267 H\n0.629979 0.841686 0.132733 H\n0.500000 0.128964 0.228022 H\n0.639318 0.001314 0.359134 H\n0.000000 0.779267 0.755689 H\n0.000000 0.220733 0.244311 H\n0.129979 0.341686 0.367267 H\n0.629979 0.158314 0.867267 H\n0.000000 0.628964 0.271978 H\n0.500000 0.720733 0.255689 H\n0.000000 0.371036 0.728022 H\n0.500000 0.279267 0.744311 H\n0.370021 0.841686 0.132733 H\n0.500000 0.871036 0.771978 H\n0.500000 0.994811 0.707225 C\n0.500000 0.005189 0.292775 C\n0.000000 0.505189 0.207225 C\n0.000000 0.494811 0.792775 C\n0.500000 0.842206 0.198700 N\n0.000000 0.657794 0.698700 N\n0.000000 0.342206 0.301300 N\n0.500000 0.157794 0.801300 N\n0.500000 0.511564 0.681285 F\n0.000000 0.011564 0.818715 F\n0.309508 0.666087 0.492621 F\n0.500000 0.488436 0.318715 F\n0.309508 0.333913 0.507379 F\n0.690492 0.333913 0.507379 F\n0.190492 0.166087 0.007379 F\n0.809508 0.166087 0.007379 F\n0.690492 0.666087 0.492621 F\n0.809508 0.833913 0.992621 F\n0.000000 0.988436 0.181285 F\n0.190492 0.833913 0.992621 F\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 1.5419549180939425,
"density_atomic": 0.10357361126064404,
"volume": 444.12857136206765,
"volume_molar": 5.814358200608861,
"formula_full": "Si2 H24 C4 N4 F12",
"formula_reduced": "SiH12C2(NF3)2",
"formula_anonymous": "AB2C2D6E12",
"energy": -247.90885487,
"energy_per_atom": -5.389322931956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.92085487000003,
"band_gap": 6.8659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.011000Z",
"spacegroup": 58
}
]
}