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=-is_stable&page=10388",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10386",
"results": [
{
"id": "mp-1080545",
"created_at": "2022-09-04T14:43:04.491956Z",
"structure_string": "Th3 Al3 Co3\n1.0\n4.925965 -5.439958 0.000000\n4.925965 5.439958 0.000000\n0.000000 0.000000 3.471873\nTh Al Co\n3 3 3\ndirect\n0.282236 0.347696 0.000000 Th\n0.652304 0.717764 0.000000 Th\n0.972908 0.027092 0.500000 Th\n0.728779 0.271221 0.000000 Al\n0.060463 0.676681 0.000000 Al\n0.323319 0.939537 0.000000 Al\n0.560019 0.439981 0.500000 Co\n0.907443 0.487370 0.500000 Co\n0.512630 0.092557 0.500000 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"Al",
"Co"
],
"chemical_system": "Al-Co-Th",
"density": 8.512405482897432,
"density_atomic": 0.04836841041228027,
"volume": 186.07185812571146,
"volume_molar": 12.450565790086491,
"formula_full": "Th3 Al3 Co3",
"formula_reduced": "ThAlCo",
"formula_anonymous": "ABC",
"energy": -55.59227136,
"energy_per_atom": -6.17691904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.59227136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.082000Z",
"spacegroup": 38
},
{
"id": "mp-1184515",
"created_at": "2022-09-04T14:43:04.504527Z",
"structure_string": "Eu6 In2\n1.0\n3.724391 -6.450835 0.000000\n3.724391 6.450835 0.000000\n0.000000 0.000000 5.819622\nEu In\n6 2\ndirect\n0.175089 0.350178 0.250000 Eu\n0.649822 0.824911 0.250000 Eu\n0.175089 0.824911 0.250000 Eu\n0.824911 0.649822 0.750000 Eu\n0.350178 0.175089 0.750000 Eu\n0.824911 0.175089 0.750000 Eu\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"In"
],
"chemical_system": "Eu-In",
"density": 6.777953744420592,
"density_atomic": 0.028608429169123113,
"volume": 279.63786311743206,
"volume_molar": 21.050232168984856,
"formula_full": "Eu6 In2",
"formula_reduced": "Eu3In",
"formula_anonymous": "AB3",
"energy": -69.05031058,
"energy_per_atom": -8.6312888225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.05031058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.7757604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.209000Z",
"spacegroup": 194
},
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
"nsites": 26,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Fe",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-Fe-O-Pb-Sr-Y",
"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
"energy_per_atom": -6.525085183076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.77821476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8857941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-1096855",
"created_at": "2022-09-04T14:43:05.055687Z",
"structure_string": "Ba2 Cu2 Se2 O2\n1.0\n4.309657 0.000000 0.000000\n0.000000 4.309657 0.000000\n0.000000 0.000000 9.781563\nBa Cu Se O\n2 2 2 2\ndirect\n0.000000 0.500000 0.640226 Ba\n0.500000 0.000000 0.359774 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.869684 Se\n0.000000 0.500000 0.130316 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Se",
"O"
],
"chemical_system": "Ba-Cu-O-Se",
"density": 5.407931230909392,
"density_atomic": 0.04403482932118456,
"volume": 181.6743728390315,
"volume_molar": 13.675858071517107,
"formula_full": "Ba2 Cu2 Se2 O2",
"formula_reduced": "BaCuSeO",
"formula_anonymous": "ABCD",
"energy": -41.02791994,
"energy_per_atom": -5.1284899925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.70991994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.031000Z",
"spacegroup": 129
},
{
"id": "mp-753502",
"created_at": "2022-09-04T14:43:04.472326Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.924553 0.000000 0.000000\n-0.804003 5.959756 0.000000\n-0.764147 -0.988536 5.947426\nLi Mn O F\n4 3 1 11\ndirect\n0.990472 0.974630 0.004102 Li\n0.753459 0.392842 0.922522 Li\n0.861315 0.711494 0.398008 Li\n0.593345 0.120014 0.277945 Li\n0.399622 0.881938 0.698863 Mn\n0.128016 0.336057 0.593611 Mn\n0.286593 0.593172 0.088947 Mn\n0.356279 0.591207 0.793218 O\n0.079138 0.891203 0.676987 F\n0.319137 0.924491 0.107845 F\n0.204595 0.569915 0.377667 F\n0.084198 0.293245 0.934528 F\n0.597986 0.839569 0.452106 F\n0.397503 0.181537 0.587944 F\n0.921806 0.676138 0.079715 F\n0.535297 0.401829 0.150453 F\n0.854014 0.458779 0.610024 F\n0.679442 0.030947 0.902588 F\n0.957784 0.130996 0.342926 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.301830993267777,
"density_atomic": 0.09047747778269981,
"volume": 209.99701213635055,
"volume_molar": 6.655955611918586,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -114.84059043,
"energy_per_atom": -6.044241601578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06759043,
"band_gap": 1.0383,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.916000Z",
"spacegroup": 1
},
{
"id": "mp-1180334",
"created_at": "2022-09-04T14:43:04.477813Z",
"structure_string": "N4 O4\n1.0\n2.824940 0.000000 0.000000\n0.000000 4.375530 0.000000\n0.000000 0.000000 6.067096\nN O\n4 4\ndirect\n0.509868 0.390353 0.493080 N\n0.990132 0.609647 0.993080 N\n0.490132 0.890353 0.006920 N\n0.009868 0.109647 0.506920 N\n0.509190 0.572405 0.636464 O\n0.990810 0.427595 0.136464 O\n0.490810 0.072405 0.863536 O\n0.009190 0.927595 0.363536 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"N",
"O"
],
"chemical_system": "N-O",
"density": 2.657650577881332,
"density_atomic": 0.10667661493114815,
"volume": 74.99300577885235,
"volume_molar": 5.645230460196778,
"formula_full": "N4 O4",
"formula_reduced": "NO",
"formula_anonymous": "AB",
"energy": -52.28568237,
"energy_per_atom": -6.53571029625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.53768237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.201000Z",
"spacegroup": 19
},
{
"id": "mp-1096951",
"created_at": "2022-09-04T14:43:04.490549Z",
"structure_string": "Cr24 N48\n1.0\n9.687574 0.000000 0.000000\n-4.841466 8.481953 0.000000\n-0.024906 -0.014932 18.076722\nCr N\n24 48\ndirect\n0.064626 0.386051 0.163125 Cr\n0.391765 0.062251 0.175971 Cr\n0.711838 0.709665 0.152717 Cr\n0.387336 0.375421 0.089917 Cr\n0.716583 0.056586 0.109507 Cr\n0.066243 0.727186 0.109858 Cr\n0.025521 0.387389 0.352690 Cr\n0.353335 0.396357 0.427183 Cr\n0.351383 0.063857 0.364218 Cr\n0.688095 0.047752 0.407667 Cr\n0.671104 0.710516 0.341543 Cr\n0.008385 0.716511 0.406846 Cr\n0.395590 0.398562 0.616142 Cr\n0.729819 0.050009 0.596976 Cr\n0.048767 0.718546 0.596494 Cr\n0.050037 0.388928 0.664684 Cr\n0.388536 0.047651 0.652249 Cr\n0.733150 0.729334 0.675700 Cr\n0.008720 0.387783 0.853787 Cr\n0.346960 0.376032 0.901005 Cr\n0.346584 0.044889 0.841296 Cr\n0.675585 0.056724 0.920180 Cr\n0.690089 0.726892 0.864788 Cr\n0.024746 0.725944 0.921105 Cr\n0.064004 0.550011 0.135728 N\n0.394823 0.213819 0.131082 N\n0.717230 0.877092 0.126729 N\n0.233259 0.388003 0.129576 N\n0.566667 0.547647 0.109024 N\n0.566591 0.058772 0.159358 N\n0.901251 0.217998 0.135216 N\n0.895720 0.723580 0.139021 N\n0.234477 0.888100 0.149910 N\n0.061266 0.385381 0.263244 N\n0.368571 0.084692 0.273716 N\n0.668212 0.689117 0.250255 N\n0.178091 0.393625 0.404081 N\n0.004925 0.552155 0.373658 N\n0.505293 0.546835 0.383468 N\n0.515536 0.058629 0.397135 N\n0.337430 0.220980 0.404381 N\n0.846321 0.211919 0.375883 N\n0.841230 0.721085 0.375732 N\n0.666609 0.882582 0.365467 N\n0.173244 0.883949 0.383290 N\n0.389509 0.419002 0.526022 N\n0.722440 0.037518 0.505423 N\n0.009062 0.705483 0.506676 N\n0.231025 0.394541 0.654542 N\n0.572245 0.555132 0.653133 N\n0.565363 0.056409 0.626936 N\n0.902665 0.220290 0.627243 N\n0.903485 0.729355 0.646361 N\n0.233187 0.887500 0.612982 N\n0.057169 0.549724 0.627291 N\n0.394405 0.218121 0.631697 N\n0.728503 0.882783 0.636650 N\n0.009496 0.389484 0.762248 N\n0.362194 0.024756 0.750947 N\n0.726522 0.746433 0.775252 N\n0.178446 0.389351 0.882147 N\n0.005443 0.554138 0.889515 N\n0.511082 0.545089 0.878690 N\n0.508004 0.056681 0.886518 N\n0.335363 0.215832 0.858152 N\n0.838271 0.215180 0.886929 N\n0.846332 0.725375 0.909451 N\n0.665988 0.884584 0.896633 N\n0.173065 0.881165 0.877911 N\n0.359367 0.351471 0.999026 N\n0.685378 0.065957 0.020235 N\n0.072443 0.740233 0.018690 N\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.1466998299684508,
"density_atomic": 0.048473225866949396,
"volume": 1485.356064348338,
"volume_molar": 12.423643469757373,
"formula_full": "Cr24 N48",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -639.8540700000001,
"energy_per_atom": -8.886862083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.52607,
"band_gap": 0.0953999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.357000Z",
"spacegroup": 1
},
{
"id": "mp-1080443",
"created_at": "2022-09-04T14:43:04.512886Z",
"structure_string": "Y4 Cu4\n1.0\n4.448000 0.000000 0.000000\n0.000000 5.417552 0.000000\n0.000000 0.000000 7.207727\nY Cu\n4 4\ndirect\n0.250000 0.366753 0.681144 Y\n0.250000 0.133247 0.181144 Y\n0.750000 0.633247 0.318856 Y\n0.750000 0.866753 0.818856 Y\n0.250000 0.875923 0.532011 Cu\n0.250000 0.624077 0.032011 Cu\n0.750000 0.124077 0.467989 Cu\n0.750000 0.375923 0.967989 Cu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Cu"
],
"chemical_system": "Cu-Y",
"density": 5.830094463983393,
"density_atomic": 0.046059984865172696,
"volume": 173.6865529465042,
"volume_molar": 13.074560874538012,
"formula_full": "Y4 Cu4",
"formula_reduced": "YCu",
"formula_anonymous": "AB",
"energy": -44.33120864,
"energy_per_atom": -5.54140108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.33120864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.537000Z",
"spacegroup": 62
},
{
"id": "mp-1220327",
"created_at": "2022-09-04T14:43:04.570456Z",
"structure_string": "Nb1 Mo1\n1.0\n1.621971 -2.310988 0.000000\n1.621971 2.310988 0.000000\n0.000000 0.000000 4.531310\nNb Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb",
"density": 9.231307464958839,
"density_atomic": 0.058875614107119646,
"volume": 33.96992167862834,
"volume_molar": 10.228582497743766,
"formula_full": "Nb1 Mo1",
"formula_reduced": "NbMo",
"formula_anonymous": "AB",
"energy": -21.09555426,
"energy_per_atom": -10.54777713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.09555426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.719000Z",
"spacegroup": 65
},
{
"id": "mp-1175597",
"created_at": "2022-09-04T14:43:04.583857Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.906381 0.000000 0.000000\n1.482664 6.363643 0.000000\n1.249673 0.192157 7.668451\nLi Mn Co O\n9 2 5 16\ndirect\n0.928313 0.885802 0.373587 Li\n0.685526 0.372628 0.883424 Li\n0.572341 0.126697 0.611572 Li\n0.327423 0.613268 0.126283 Li\n0.179391 0.372109 0.881889 Li\n0.803902 0.622765 0.127053 Li\n0.439126 0.877308 0.373658 Li\n0.060680 0.130591 0.623703 Li\n0.625826 0.251877 0.248747 Li\n0.998216 0.997242 0.004130 Mn\n0.747120 0.500295 0.495105 Mn\n0.496974 0.014063 0.007812 Co\n0.257146 0.498713 0.493234 Co\n0.376578 0.751575 0.752380 Co\n0.119120 0.247999 0.255309 Co\n0.875972 0.745402 0.749380 Co\n0.209579 0.941672 0.178079 O\n0.949548 0.457581 0.682568 O\n0.843357 0.210351 0.438816 O\n0.583381 0.701530 0.927244 O\n0.483240 0.446645 0.660942 O\n0.093000 0.702706 0.934500 O\n0.740130 0.939815 0.166346 O\n0.323890 0.210323 0.433076 O\n0.659156 0.799772 0.565664 O\n0.404866 0.296460 0.059135 O\n0.258898 0.049689 0.827882 O\n0.019954 0.552719 0.335619 O\n0.925736 0.288714 0.066583 O\n0.546146 0.562369 0.323341 O\n0.170257 0.787105 0.570161 O\n0.795205 0.044215 0.822780 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1653678609536495,
"density_atomic": 0.11102353861819245,
"volume": 288.2271669438254,
"volume_molar": 5.424201781849174,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.77229421,
"energy_per_atom": -6.5241341940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.25429421,
"band_gap": 0.3702999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.604000Z",
"spacegroup": 1
},
{
"id": "mp-972935",
"created_at": "2022-09-04T14:43:04.589646Z",
"structure_string": "Sc1 Zn1 Ni2\n1.0\n0.000000 3.022070 3.022070\n3.022070 0.000000 3.022070\n3.022070 3.022070 0.000000\nSc Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Ni"
],
"chemical_system": "Ni-Sc-Zn",
"density": 6.851208636424106,
"density_atomic": 0.07246302113229663,
"volume": 55.200569028127475,
"volume_molar": 8.310639917987,
"formula_full": "Sc1 Zn1 Ni2",
"formula_reduced": "ScZnNi2",
"formula_anonymous": "ABC2",
"energy": -20.83239361,
"energy_per_atom": -5.2080984025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.83239361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.668000Z",
"spacegroup": 225
},
{
"id": "mp-559369",
"created_at": "2022-09-04T14:43:04.688960Z",
"structure_string": "Zr4 H24 N20 O70\n1.0\n5.272952 -9.133020 0.000000\n5.272952 9.133020 0.000000\n0.000000 0.000000 15.005158\nZr H N O\n4 24 20 70\ndirect\n0.333333 0.666667 0.037108 Zr\n0.333333 0.666667 0.537108 Zr\n0.666667 0.333333 0.462892 Zr\n0.666667 0.333333 0.962892 Zr\n0.456885 0.566881 0.675951 H\n0.816565 0.560022 0.333325 H\n0.890004 0.433119 0.824049 H\n0.183435 0.439978 0.666675 H\n0.439978 0.256543 0.333325 H\n0.256543 0.816565 0.666675 H\n0.743457 0.183435 0.333325 H\n0.560022 0.816565 0.166675 H\n0.456885 0.890004 0.175951 H\n0.543115 0.109996 0.824049 H\n0.256543 0.439978 0.166675 H\n0.566881 0.456885 0.824049 H\n0.439978 0.183435 0.833325 H\n0.433119 0.543115 0.175951 H\n0.183435 0.743457 0.166675 H\n0.566881 0.109996 0.324049 H\n0.560022 0.743457 0.666675 H\n0.433119 0.890004 0.675951 H\n0.109996 0.543115 0.675951 H\n0.543115 0.433119 0.324049 H\n0.890004 0.456885 0.324049 H\n0.816565 0.256543 0.833325 H\n0.109996 0.566881 0.175951 H\n0.743457 0.560022 0.833325 H\n0.689508 0.689508 0.250000 N\n0.000000 0.310492 0.250000 N\n0.229776 0.402417 0.453472 N\n0.770224 0.172642 0.046528 N\n0.172642 0.402417 0.953472 N\n0.402417 0.172642 0.546528 N\n0.310492 0.000000 0.250000 N\n0.172642 0.770224 0.453472 N\n0.597583 0.770224 0.953472 N\n0.770224 0.597583 0.546528 N\n0.000000 0.000000 0.750000 N\n0.402417 0.229776 0.046528 N\n0.229776 0.827358 0.953472 N\n0.000000 0.689508 0.750000 N\n0.310492 0.310492 0.750000 N\n0.827358 0.229776 0.546528 N\n0.597583 0.827358 0.453472 N\n0.689508 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n0.827358 0.597583 0.046528 N\n0.104813 0.802501 0.715639 O\n0.800874 0.498578 0.572436 O\n0.873391 0.557420 0.977751 O\n0.715351 0.816192 0.916988 O\n0.802501 0.697688 0.284361 O\n0.652739 0.168569 0.363886 O\n0.100841 0.816192 0.416988 O\n0.484170 0.652739 0.636114 O\n0.431792 0.000000 0.250000 O\n0.557420 0.684030 0.022249 O\n0.302296 0.800874 0.427564 O\n0.831431 0.347261 0.863886 O\n0.431792 0.431792 0.750000 O\n0.515830 0.168569 0.863886 O\n0.895187 0.697688 0.784361 O\n0.895187 0.197499 0.284361 O\n0.302312 0.104813 0.284361 O\n0.831431 0.484170 0.363886 O\n0.199126 0.697704 0.927564 O\n0.800874 0.302296 0.072436 O\n0.802501 0.104813 0.784361 O\n0.126609 0.442580 0.022249 O\n0.899159 0.183808 0.583012 O\n0.515830 0.347261 0.363886 O\n0.000000 0.000000 0.174128 O\n0.697704 0.199126 0.572436 O\n0.557420 0.873391 0.522249 O\n0.697704 0.498578 0.072436 O\n0.899159 0.715351 0.083012 O\n0.104813 0.302312 0.215639 O\n0.126609 0.684030 0.522249 O\n0.347261 0.515830 0.136114 O\n0.697688 0.895187 0.715639 O\n0.183808 0.899159 0.916988 O\n0.501422 0.199126 0.072436 O\n0.302296 0.501422 0.927564 O\n0.168569 0.652739 0.136114 O\n0.315970 0.442580 0.522249 O\n0.684030 0.557420 0.477751 O\n0.347261 0.831431 0.636114 O\n0.816192 0.100841 0.083012 O\n0.501422 0.302296 0.572436 O\n0.284649 0.100841 0.583012 O\n0.442580 0.126609 0.477751 O\n0.484170 0.831431 0.136114 O\n0.000000 0.000000 0.674128 O\n0.498578 0.697704 0.427564 O\n0.168569 0.515830 0.636114 O\n0.498578 0.800874 0.927564 O\n0.000000 0.568208 0.750000 O\n0.442580 0.315970 0.977751 O\n0.697688 0.802501 0.215639 O\n0.873391 0.315970 0.477751 O\n0.568208 0.000000 0.750000 O\n0.816192 0.715351 0.583012 O\n0.100841 0.284649 0.916988 O\n0.000000 0.000000 0.825872 O\n0.652739 0.484170 0.863886 O\n0.199126 0.501422 0.427564 O\n0.000000 0.431792 0.250000 O\n0.568208 0.568208 0.250000 O\n0.183808 0.284649 0.416988 O\n0.000000 0.000000 0.325872 O\n0.715351 0.899159 0.416988 O\n0.197499 0.895187 0.215639 O\n0.284649 0.183808 0.083012 O\n0.302312 0.197499 0.784361 O\n0.197499 0.302312 0.715639 O\n0.315970 0.873391 0.022249 O\n0.684030 0.126609 0.977751 O\n",
"nsites": 118,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zr",
"density": 2.0557201257680466,
"density_atomic": 0.08164756031106017,
"volume": 1445.23607993239,
"volume_molar": 7.375775512528359,
"formula_full": "Zr4 H24 N20 O70",
"formula_reduced": "Zr2H12(N2O7)5",
"formula_anonymous": "A2B10C12D35",
"energy": -773.7962492400001,
"energy_per_atom": -6.557595332542373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.70624924,
"band_gap": 3.348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1037629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.474000Z",
"spacegroup": 165
}
]
}