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_gap_direct&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=52",
"results": [
{
"id": "mp-30080",
"created_at": "2022-09-04T14:39:07.902431Z",
"structure_string": "Li2 Ge1 Pd1\n1.0\n0.000000 3.022664 3.022664\n3.022664 0.000000 3.022664\n3.022664 3.022664 0.000000\nLi Ge Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ge",
"Pd"
],
"chemical_system": "Ge-Li-Pd",
"density": 5.800644594458398,
"density_atomic": 0.07242030922999336,
"volume": 55.23312510716777,
"volume_molar": 8.31554135025136,
"formula_full": "Li2 Ge1 Pd1",
"formula_reduced": "Li2GePd",
"formula_anonymous": "ABC2",
"energy": -15.23865738,
"energy_per_atom": -3.809664345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.23865738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.704000Z",
"spacegroup": 225
},
{
"id": "mp-1017159",
"created_at": "2022-09-04T14:39:07.903608Z",
"structure_string": "Rb2 Mg12 C2\n1.0\n3.283259 0.000000 0.000000\n0.000000 8.311256 0.000000\n0.000000 0.000000 14.580709\nRb Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.341874 Rb\n0.000000 0.000000 0.841874 Rb\n0.000000 0.326940 0.128029 Mg\n0.000000 0.673060 0.128029 Mg\n0.000000 0.000000 0.289736 Mg\n0.500000 0.833131 0.463437 Mg\n0.500000 0.166869 0.463437 Mg\n0.500000 0.000000 0.092053 Mg\n0.000000 0.826940 0.628029 Mg\n0.000000 0.173060 0.628029 Mg\n0.000000 0.500000 0.789736 Mg\n0.500000 0.333131 0.963437 Mg\n0.500000 0.666869 0.963437 Mg\n0.500000 0.500000 0.592053 Mg\n0.500000 0.500000 0.093404 C\n0.500000 0.000000 0.593404 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"C"
],
"chemical_system": "C-Mg-Rb",
"density": 2.0308877924462725,
"density_atomic": 0.040213283656275536,
"volume": 397.87847559927127,
"volume_molar": 14.975501158956481,
"formula_full": "Rb2 Mg12 C2",
"formula_reduced": "RbMg6C",
"formula_anonymous": "ABC6",
"energy": -33.75145334,
"energy_per_atom": -2.10946583375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.75145334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2858493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.574000Z",
"spacegroup": 38
},
{
"id": "mp-1213221",
"created_at": "2022-09-04T14:39:06.596967Z",
"structure_string": "Er6 Ge6 Rh12\n1.0\n2.790634 -4.833520 0.000000\n2.790634 4.833520 0.000000\n0.000000 0.000000 15.489779\nEr Ge Rh\n6 6 12\ndirect\n0.333333 0.666667 0.538238 Er\n0.666667 0.333333 0.461762 Er\n0.666667 0.333333 0.038238 Er\n0.333333 0.666667 0.961762 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.250000 Ge\n0.000000 0.000000 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.168399 0.336798 0.127060 Rh\n0.831601 0.663202 0.872940 Rh\n0.663202 0.831601 0.127060 Rh\n0.831601 0.663202 0.627060 Rh\n0.336798 0.168399 0.872940 Rh\n0.168399 0.336798 0.372940 Rh\n0.168399 0.831601 0.127060 Rh\n0.336798 0.168399 0.627060 Rh\n0.831601 0.168399 0.872940 Rh\n0.663202 0.831601 0.372940 Rh\n0.831601 0.168399 0.627060 Rh\n0.168399 0.831601 0.372940 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Rh"
],
"chemical_system": "Er-Ge-Rh",
"density": 10.62701044890881,
"density_atomic": 0.05743407399738465,
"volume": 417.8704091423652,
"volume_molar": 10.48531009705881,
"formula_full": "Er6 Ge6 Rh12",
"formula_reduced": "ErGeRh2",
"formula_anonymous": "ABC2",
"energy": -164.41319815,
"energy_per_atom": -6.850549922916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.41319815,
"band_gap": 0.0156999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.392000Z",
"spacegroup": 194
},
{
"id": "mp-1223322",
"created_at": "2022-09-04T14:39:07.929531Z",
"structure_string": "K1 Rb1 Mn1 F6\n1.0\n0.000000 4.272036 4.272036\n4.272036 0.000000 4.272036\n4.272036 4.272036 0.000000\nK Rb Mn F\n1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.783537 0.783537 0.216463 F\n0.216463 0.783537 0.216463 F\n0.783537 0.216463 0.216463 F\n0.216463 0.216463 0.783537 F\n0.783537 0.216463 0.783537 F\n0.216463 0.783537 0.783537 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"K",
"Rb",
"Mn",
"F"
],
"chemical_system": "F-K-Mn-Rb",
"density": 3.125463651694924,
"density_atomic": 0.05771753864580578,
"volume": 155.93180532576318,
"volume_molar": 10.433814229251817,
"formula_full": "K1 Rb1 Mn1 F6",
"formula_reduced": "KRbMnF6",
"formula_anonymous": "ABCD6",
"energy": -48.781641070000006,
"energy_per_atom": -5.420182341111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.34164107,
"band_gap": 3.3435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.429000Z",
"spacegroup": 216
},
{
"id": "mp-1096334",
"created_at": "2022-09-04T14:39:07.934947Z",
"structure_string": "Ti2 Ag1 Mo1\n1.0\n-4.982151 5.556345 7.886109\n4.982151 -5.556345 7.886109\n4.982151 5.556345 -7.886109\nTi Ag Mo\n2 1 1\ndirect\n0.000000 0.221649 0.221649 Ti\n0.000000 0.778351 0.778351 Ti\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ag",
"Mo"
],
"chemical_system": "Ag-Mo-Ti",
"density": 0.5696108536329587,
"density_atomic": 0.004580692456938443,
"volume": 873.2304204228208,
"volume_molar": 131.46791269250517,
"formula_full": "Ti2 Ag1 Mo1",
"formula_reduced": "Ti2AgMo",
"formula_anonymous": "ABC2",
"energy": -17.07153508,
"energy_per_atom": -4.26788377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.07153508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.740000Z",
"spacegroup": 71
},
{
"id": "mp-865756",
"created_at": "2022-09-04T14:39:07.936047Z",
"structure_string": "Yb1 Ga1 Pd2\n1.0\n0.000000 3.269878 3.269878\n3.269878 0.000000 3.269878\n3.269878 3.269878 0.000000\nYb Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Yb",
"density": 10.819595608221556,
"density_atomic": 0.05720517884342724,
"volume": 69.92373908922045,
"volume_molar": 10.527264981519993,
"formula_full": "Yb1 Ga1 Pd2",
"formula_reduced": "YbGaPd2",
"formula_anonymous": "ABC2",
"energy": -18.00677942,
"energy_per_atom": -4.501694855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.00677942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.699000Z",
"spacegroup": 225
},
{
"id": "mp-1190655",
"created_at": "2022-09-04T14:39:07.942800Z",
"structure_string": "Li4 B4 H16\n1.0\n7.484810 0.000000 0.000000\n0.000000 8.685812 0.000000\n0.000000 1.042278 13.773539\nLi B H\n4 4 16\ndirect\n0.514331 0.743639 0.842494 Li\n0.514331 0.756361 0.157506 Li\n0.485669 0.256361 0.157506 Li\n0.485669 0.243639 0.842494 Li\n0.432088 0.504859 0.154085 B\n0.432088 0.995141 0.845915 B\n0.567912 0.495141 0.845915 B\n0.567912 0.004859 0.154085 B\n0.353650 0.462487 0.084099 H\n0.353650 0.037513 0.915901 H\n0.646350 0.537513 0.915901 H\n0.646350 0.962487 0.084099 H\n0.587704 0.547566 0.141817 H\n0.587704 0.952434 0.858183 H\n0.412296 0.452434 0.858183 H\n0.412296 0.047566 0.141817 H\n0.474501 0.211293 0.343863 H\n0.474501 0.288707 0.656137 H\n0.525499 0.788707 0.656137 H\n0.525499 0.711293 0.343863 H\n0.391937 0.451853 0.235147 H\n0.391937 0.048147 0.764853 H\n0.608063 0.548147 0.764853 H\n0.608063 0.951853 0.235147 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.1615865408357268,
"density_atomic": 0.02680244992151538,
"volume": 895.4405313797175,
"volume_molar": 22.468620509074402,
"formula_full": "Li4 B4 H16",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -81.00728015,
"energy_per_atom": -3.375303339583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.14328015,
"band_gap": 0.9397000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0017483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.107000Z",
"spacegroup": 13
},
{
"id": "mp-770632",
"created_at": "2022-09-04T14:39:08.004816Z",
"structure_string": "Li6 Cr2 O8\n1.0\n6.402270 -0.000007 0.000230\n-0.000006 5.463260 0.000156\n0.000179 0.000143 5.025534\nLi Cr O\n6 2 8\ndirect\n0.000006 0.159678 0.490084 Li\n0.246903 0.331750 0.991223 Li\n0.253094 0.668260 0.491277 Li\n0.500023 0.840359 0.990050 Li\n0.746904 0.668285 0.491260 Li\n0.753106 0.331755 0.991242 Li\n0.000010 0.828219 0.998899 Cr\n0.499981 0.171803 0.498236 Cr\n0.999981 0.128066 0.887434 O\n0.000027 0.818869 0.342692 O\n0.225806 0.684512 0.892014 O\n0.274099 0.315511 0.391807 O\n0.500018 0.181131 0.842088 O\n0.499940 0.871693 0.387280 O\n0.725866 0.315560 0.391920 O\n0.774235 0.684549 0.891962 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.5849380225463934,
"density_atomic": 0.09102316096225099,
"volume": 175.77943713287982,
"volume_molar": 6.616053207048583,
"formula_full": "Li6 Cr2 O8",
"formula_reduced": "Li3CrO4",
"formula_anonymous": "AB3C4",
"energy": -105.22587769,
"energy_per_atom": -6.576617355625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.73187769,
"band_gap": 0.8956999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9967909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.132000Z",
"spacegroup": 31
},
{
"id": "mp-568375",
"created_at": "2022-09-04T14:39:07.944716Z",
"structure_string": "La8 Rh28\n1.0\n2.671031 -4.626362 0.000000\n2.671031 4.626362 0.000000\n0.000000 0.000000 26.637544\nLa Rh\n8 28\ndirect\n0.666667 0.333333 0.530045 La\n0.333333 0.666667 0.030045 La\n0.333333 0.666667 0.174570 La\n0.666667 0.333333 0.969955 La\n0.666667 0.333333 0.674570 La\n0.666667 0.333333 0.825430 La\n0.333333 0.666667 0.325430 La\n0.333333 0.666667 0.469955 La\n0.000000 0.000000 0.667291 Rh\n0.833302 0.666603 0.250000 Rh\n0.167016 0.334032 0.585527 Rh\n0.832984 0.167016 0.414473 Rh\n0.665968 0.832984 0.914473 Rh\n0.333333 0.666667 0.833232 Rh\n0.832984 0.665968 0.085527 Rh\n0.832984 0.665968 0.414473 Rh\n0.167016 0.832984 0.914473 Rh\n0.666667 0.333333 0.333232 Rh\n0.000000 0.000000 0.332709 Rh\n0.167016 0.832984 0.585527 Rh\n0.334032 0.167016 0.414473 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.167291 Rh\n0.333333 0.666667 0.666768 Rh\n0.665968 0.832984 0.585527 Rh\n0.666603 0.833302 0.750000 Rh\n0.832984 0.167016 0.085527 Rh\n0.833302 0.166698 0.250000 Rh\n0.334032 0.167016 0.085527 Rh\n0.666667 0.333333 0.166768 Rh\n0.167016 0.334032 0.914473 Rh\n0.000000 0.000000 0.500000 Rh\n0.166698 0.333397 0.750000 Rh\n0.000000 0.000000 0.832709 Rh\n0.166698 0.833302 0.750000 Rh\n0.333397 0.166698 0.250000 Rh\n",
"nsites": 36,
"nelements": 2,
"elements": [
"La",
"Rh"
],
"chemical_system": "La-Rh",
"density": 10.07075289607698,
"density_atomic": 0.054683938277098595,
"volume": 658.3285903363081,
"volume_molar": 11.012631770382287,
"formula_full": "La8 Rh28",
"formula_reduced": "La2Rh7",
"formula_anonymous": "A2B7",
"energy": -262.01419515,
"energy_per_atom": -7.2781720875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.01419515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1718669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.935000Z",
"spacegroup": 194
},
{
"id": "mp-867254",
"created_at": "2022-09-04T14:39:07.945707Z",
"structure_string": "Sm1 Ag1 Au2\n1.0\n0.000000 3.509344 3.509344\n3.509344 0.000000 3.509344\n3.509344 3.509344 0.000000\nSm Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Sm",
"density": 12.528420631199648,
"density_atomic": 0.046275611982165996,
"volume": 86.43861914871157,
"volume_molar": 13.01363829033931,
"formula_full": "Sm1 Ag1 Au2",
"formula_reduced": "SmAgAu2",
"formula_anonymous": "ABC2",
"energy": -16.44352882,
"energy_per_atom": -4.110882205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44352882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.263000Z",
"spacegroup": 225
},
{
"id": "mp-1028250",
"created_at": "2022-09-04T14:39:07.013682Z",
"structure_string": "Sr1 Mg14 Al1\n1.0\n6.499927 -0.000000 -0.000000\n-3.249964 5.629101 -0.000000\n-0.000000 0.000000 10.622328\nSr Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.161174 0.830587 0.125000 Mg\n0.178005 0.839002 0.625000 Mg\n0.669413 0.338826 0.125000 Mg\n0.660998 0.321995 0.625000 Mg\n0.669413 0.830587 0.125000 Mg\n0.660998 0.839002 0.625000 Mg\n0.334444 0.165556 0.361096 Mg\n0.334444 0.165556 0.888904 Mg\n0.334444 0.668890 0.361096 Mg\n0.334444 0.668890 0.888904 Mg\n0.831110 0.165556 0.361096 Mg\n0.831110 0.165556 0.888904 Mg\n0.833333 0.666667 0.381346 Mg\n0.833333 0.666667 0.868654 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Sr",
"density": 1.9434377459907721,
"density_atomic": 0.041167335128399575,
"volume": 388.6576566128588,
"volume_molar": 14.628444472339877,
"formula_full": "Sr1 Mg14 Al1",
"formula_reduced": "SrMg14Al",
"formula_anonymous": "ABC14",
"energy": -27.11851826,
"energy_per_atom": -1.69490739125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.11851826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.742000Z",
"spacegroup": 187
},
{
"id": "mp-1038085",
"created_at": "2022-09-04T14:39:08.224427Z",
"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.636140 0.000000 0.000000\n0.000000 8.636140 0.000000\n0.000000 0.000000 8.600862\nSr Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256840 0.000000 0.245105 Mg\n0.256840 0.000000 0.754895 Mg\n0.743160 0.000000 0.245105 Mg\n0.743160 0.000000 0.754895 Mg\n0.250329 0.500000 0.249463 Mg\n0.250329 0.500000 0.750537 Mg\n0.749671 0.500000 0.249463 Mg\n0.749671 0.500000 0.750537 Mg\n0.000000 0.256840 0.245105 Mg\n0.000000 0.256840 0.754895 Mg\n0.500000 0.250329 0.249463 Mg\n0.500000 0.250329 0.750537 Mg\n0.000000 0.743160 0.245105 Mg\n0.000000 0.743160 0.754895 Mg\n0.500000 0.749671 0.249463 Mg\n0.500000 0.749671 0.750537 Mg\n0.249841 0.249841 0.000000 Mg\n0.254928 0.254928 0.500000 Mg\n0.750159 0.249841 0.000000 Mg\n0.745072 0.254928 0.500000 Mg\n0.249841 0.750159 0.000000 Mg\n0.254928 0.745072 0.500000 Mg\n0.750159 0.750159 0.000000 Mg\n0.745072 0.745072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.261637 0.000000 O\n0.000000 0.269923 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.253450 0.500000 O\n0.000000 0.738363 0.000000 O\n0.000000 0.730077 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.746550 0.500000 O\n0.248946 0.248946 0.250480 O\n0.248946 0.248946 0.749520 O\n0.751054 0.248946 0.250480 O\n0.751054 0.248946 0.749520 O\n0.248946 0.751054 0.250480 O\n0.248946 0.751054 0.749520 O\n0.751054 0.751054 0.250480 O\n0.751054 0.751054 0.749520 O\n0.000000 0.000000 0.233948 O\n0.000000 0.000000 0.766052 O\n0.500000 0.000000 0.247791 O\n0.500000 0.000000 0.752209 O\n0.000000 0.500000 0.247791 O\n0.000000 0.500000 0.752209 O\n0.500000 0.500000 0.249819 O\n0.500000 0.500000 0.750181 O\n0.261637 0.000000 0.000000 O\n0.269923 0.000000 0.500000 O\n0.738363 0.000000 0.000000 O\n0.730077 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.253450 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.746550 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.58184022701639,
"density_atomic": 0.0997696954187809,
"volume": 641.4773517285137,
"volume_molar": 6.03604204134553,
"formula_full": "Sr1 Mg30 Mn1 O32",
"formula_reduced": "SrMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.76663928,
"energy_per_atom": -6.37135373875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.11463928,
"band_gap": 2.1231,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.873000Z",
"spacegroup": 123
}
]
}