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=10200",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10198",
"results": [
{
"id": "mp-1212385",
"created_at": "2022-09-04T14:41:34.636892Z",
"structure_string": "Ho4 Ga18 Ru6\n1.0\n3.770229 -6.469381 0.000000\n3.770229 6.469381 0.000000\n0.000000 0.000000 9.727291\nHo Ga Ru\n4 18 6\ndirect\n0.996981 0.669295 0.250000 Ho\n0.003019 0.330705 0.750000 Ho\n0.669295 0.996981 0.250000 Ho\n0.330705 0.003019 0.750000 Ho\n0.125487 0.125487 0.250000 Ga\n0.874513 0.874513 0.750000 Ga\n0.005076 0.335257 0.076135 Ga\n0.994924 0.664743 0.923865 Ga\n0.994924 0.664743 0.576135 Ga\n0.335257 0.005076 0.423865 Ga\n0.005076 0.335257 0.423865 Ga\n0.664743 0.994924 0.576135 Ga\n0.664743 0.994924 0.923865 Ga\n0.335257 0.005076 0.076135 Ga\n0.336879 0.336879 0.560127 Ga\n0.663121 0.663121 0.439873 Ga\n0.663121 0.663121 0.060127 Ga\n0.336879 0.336879 0.939873 Ga\n0.336675 0.547930 0.250000 Ga\n0.663325 0.452070 0.750000 Ga\n0.547930 0.336675 0.250000 Ga\n0.452070 0.663325 0.750000 Ga\n0.674014 0.325986 0.000000 Ru\n0.325986 0.674014 0.000000 Ru\n0.325986 0.674014 0.500000 Ru\n0.674014 0.325986 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ho-Ru",
"density": 8.822594729876714,
"density_atomic": 0.05900728993587236,
"volume": 474.51764062422956,
"volume_molar": 10.205757231936447,
"formula_full": "Ho4 Ga18 Ru6",
"formula_reduced": "Ho2(Ga3Ru)3",
"formula_anonymous": "A2B3C9",
"energy": -143.45183406,
"energy_per_atom": -5.123279787857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.45183406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.210000Z",
"spacegroup": 63
},
{
"id": "mp-5716",
"created_at": "2022-09-04T14:41:34.638280Z",
"structure_string": "Ba1 Mo6 S8\n1.0\n6.658515 0.000000 0.000000\n0.244924 6.727106 0.000000\n0.089084 0.102060 6.793354\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.567425 0.416517 0.233250 Mo\n0.432575 0.583483 0.766750 Mo\n0.418016 0.233525 0.563887 Mo\n0.581984 0.766475 0.436113 Mo\n0.241776 0.563699 0.419526 Mo\n0.758224 0.436301 0.580474 Mo\n0.260991 0.245740 0.252180 S\n0.739009 0.754260 0.747820 S\n0.392040 0.730210 0.125827 S\n0.607960 0.269790 0.874173 S\n0.733580 0.123171 0.386711 S\n0.266420 0.876829 0.613289 S\n0.125682 0.391617 0.733124 S\n0.874318 0.608383 0.266876 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"S"
],
"chemical_system": "Ba-Mo-S",
"density": 5.290554442026202,
"density_atomic": 0.04929482843916732,
"volume": 304.29155501597637,
"volume_molar": 12.216577175903293,
"formula_full": "Ba1 Mo6 S8",
"formula_reduced": "Ba(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -117.55031262,
"energy_per_atom": -7.836687508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.52631262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.045000Z",
"spacegroup": 2
},
{
"id": "mp-1103410",
"created_at": "2022-09-04T14:41:34.679185Z",
"structure_string": "Bi6 Te4 S2\n1.0\n2.189290 -3.791962 0.000000\n2.189290 3.791962 0.000000\n0.000000 0.000000 24.587575\nBi Te S\n6 4 2\ndirect\n0.000000 0.000000 0.883407 Bi\n0.000000 0.000000 0.116593 Bi\n0.666667 0.333333 0.712531 Bi\n0.333333 0.666667 0.287469 Bi\n0.333333 0.666667 0.535190 Bi\n0.666667 0.333333 0.464810 Bi\n0.333333 0.666667 0.796613 Te\n0.666667 0.333333 0.203387 Te\n0.000000 0.000000 0.639261 Te\n0.000000 0.000000 0.360739 Te\n0.666667 0.333333 0.933302 S\n0.333333 0.666667 0.066698 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Te",
"S"
],
"chemical_system": "Bi-S-Te",
"density": 7.43721424052128,
"density_atomic": 0.029394649282081048,
"volume": 408.2375634029146,
"volume_molar": 20.487200586098137,
"formula_full": "Bi6 Te4 S2",
"formula_reduced": "Bi3Te2S",
"formula_anonymous": "AB2C3",
"energy": -49.13648241,
"energy_per_atom": -4.0947068675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.44248241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.358000Z",
"spacegroup": 164
},
{
"id": "mp-1246647",
"created_at": "2022-09-04T14:41:34.728543Z",
"structure_string": "Li2 Re1 N2\n1.0\n2.935605 -0.000139 0.005278\n-1.467922 2.542516 0.000000\n0.001345 0.000777 7.669931\nLi Re N\n2 1 2\ndirect\n0.664618 0.332309 0.302349 Li\n0.335382 0.667691 0.697651 Li\n0.000000 0.000000 0.000000 Re\n0.667883 0.333942 0.836267 N\n0.332117 0.666058 0.163733 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re",
"density": 6.616651138117765,
"density_atomic": 0.0873432382283778,
"volume": 57.245415917903316,
"volume_molar": 6.894799050447168,
"formula_full": "Li2 Re1 N2",
"formula_reduced": "Li2ReN2",
"formula_anonymous": "AB2C2",
"energy": -34.94857485,
"energy_per_atom": -6.98971497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.22657485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.913000Z",
"spacegroup": 164
},
{
"id": "mp-1147730",
"created_at": "2022-09-04T14:41:34.740187Z",
"structure_string": "H12 Pt3\n1.0\n-3.353151 3.353151 3.353151\n3.353151 -3.353151 3.353151\n3.353151 3.353151 -3.353151\nH Pt\n12 3\ndirect\n0.749519 0.749519 0.000000 H\n0.250481 0.000000 0.250481 H\n0.000000 0.250481 0.250481 H\n0.250481 0.250481 0.000000 H\n0.749519 0.000000 0.749519 H\n0.000000 0.749519 0.749519 H\n0.750000 0.250000 0.500000 H\n0.750000 0.500000 0.250000 H\n0.500000 0.250000 0.750000 H\n0.250000 0.500000 0.750000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.750000 0.250000 H\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 15,
"nelements": 2,
"elements": [
"H",
"Pt"
],
"chemical_system": "H-Pt",
"density": 6.577436488104531,
"density_atomic": 0.09946537728860338,
"volume": 150.8062444329428,
"volume_molar": 6.054509543080986,
"formula_full": "H12 Pt3",
"formula_reduced": "H4Pt",
"formula_anonymous": "AB4",
"energy": -53.82099413,
"energy_per_atom": -3.5880662753333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.82099413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.143000Z",
"spacegroup": 229
},
{
"id": "mp-1218125",
"created_at": "2022-09-04T14:41:34.753690Z",
"structure_string": "Ta2 In1 Re2 Se8\n1.0\n-1.735378 -3.005576 -0.000011\n-3.470756 0.000000 0.000000\n0.000000 0.000610 -31.788043\nTa In Re Se\n2 1 2 8\ndirect\n0.000016 0.999992 0.385343 Ta\n0.000090 0.999955 0.874897 Ta\n0.999890 0.000055 0.255208 In\n0.999862 0.000069 0.113244 Re\n0.000076 0.999962 0.624959 Re\n0.333304 0.333348 0.332016 Se\n0.333413 0.333294 0.822084 Se\n0.666482 0.666759 0.162225 Se\n0.666772 0.666614 0.673853 Se\n0.666583 0.666709 0.064471 Se\n0.666726 0.666637 0.576074 Se\n0.333366 0.333317 0.437893 Se\n0.333419 0.333291 0.927733 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ta",
"In",
"Re",
"Se"
],
"chemical_system": "In-Re-Se-Ta",
"density": 7.415359146507933,
"density_atomic": 0.03920376373240607,
"volume": 331.6008148792643,
"volume_molar": 15.3611291025664,
"formula_full": "Ta2 In1 Re2 Se8",
"formula_reduced": "Ta2In(ReSe4)2",
"formula_anonymous": "AB2C2D8",
"energy": -88.46342217,
"energy_per_atom": -6.804878628461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.68742217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5486672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.310000Z",
"spacegroup": 156
},
{
"id": "mp-1042895",
"created_at": "2022-09-04T14:41:34.592325Z",
"structure_string": "Ca4 Co6 O16\n1.0\n2.997816 -5.192370 0.000000\n2.997816 5.192370 0.000000\n0.000000 0.000000 10.512768\nCa Co O\n4 6 16\ndirect\n0.666667 0.333333 0.024568 Ca\n0.333333 0.666667 0.524568 Ca\n0.666667 0.333333 0.425981 Ca\n0.333333 0.666667 0.925981 Ca\n0.672132 0.836066 0.246400 Co\n0.836066 0.163934 0.746401 Co\n0.163934 0.327868 0.246400 Co\n0.836066 0.672132 0.746401 Co\n0.327868 0.163934 0.746401 Co\n0.163934 0.836066 0.246400 Co\n0.848568 0.151432 0.161350 O\n0.697136 0.848568 0.661350 O\n0.151432 0.302864 0.661350 O\n0.848568 0.697136 0.161350 O\n0.302864 0.151432 0.161350 O\n0.151432 0.848568 0.661350 O\n0.524451 0.475549 0.842310 O\n0.048903 0.524451 0.342310 O\n0.475549 0.951097 0.342310 O\n0.524451 0.048903 0.842310 O\n0.000000 0.000000 0.358605 O\n0.000000 0.000000 0.858605 O\n0.333333 0.666667 0.134167 O\n0.951097 0.475549 0.842310 O\n0.475549 0.524451 0.342310 O\n0.666667 0.333333 0.634167 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 3.906309245318282,
"density_atomic": 0.07944300562001257,
"volume": 327.278654641565,
"volume_molar": 7.580454330749738,
"formula_full": "Ca4 Co6 O16",
"formula_reduced": "Ca2Co3O8",
"formula_anonymous": "A2B3C8",
"energy": -175.75660643999998,
"energy_per_atom": -6.759869478461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.93660644,
"band_gap": 0.0431000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.770000Z",
"spacegroup": 186
},
{
"id": "mp-1185368",
"created_at": "2022-09-04T14:41:34.601220Z",
"structure_string": "Li1 Mg1 In2\n1.0\n0.000000 3.514557 3.514557\n3.514557 0.000000 3.514557\n3.514557 3.514557 0.000000\nLi Mg In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"In"
],
"chemical_system": "In-Li-Mg",
"density": 4.989435852409977,
"density_atomic": 0.046070001037384095,
"volume": 86.82439570066752,
"volume_molar": 13.071718307783968,
"formula_full": "Li1 Mg1 In2",
"formula_reduced": "LiMgIn2",
"formula_anonymous": "ABC2",
"energy": -9.70236491,
"energy_per_atom": -2.4255912275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.70236491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.840000Z",
"spacegroup": 225
},
{
"id": "mp-1042711",
"created_at": "2022-09-04T14:41:34.608255Z",
"structure_string": "Ca8 Fe8 Bi8 O40\n1.0\n5.593882 0.000000 0.000000\n0.000000 11.383833 0.000000\n0.000000 0.000000 15.397352\nCa Fe Bi O\n8 8 8 40\ndirect\n0.506201 0.359460 0.449383 Ca\n0.006201 0.140540 0.449383 Ca\n0.006201 0.640540 0.050617 Ca\n0.993799 0.359460 0.949383 Ca\n0.493799 0.140540 0.949383 Ca\n0.993799 0.859460 0.550617 Ca\n0.493799 0.640540 0.550617 Ca\n0.506201 0.859460 0.050617 Ca\n0.977374 0.402672 0.597103 Fe\n0.522626 0.902672 0.402897 Fe\n0.022626 0.597328 0.402897 Fe\n0.477374 0.097328 0.597103 Fe\n0.022626 0.097328 0.097103 Fe\n0.977374 0.902672 0.902897 Fe\n0.522626 0.402672 0.097103 Fe\n0.477374 0.597328 0.902897 Fe\n0.948895 0.845120 0.231402 Bi\n0.051105 0.154880 0.768598 Bi\n0.551105 0.345120 0.768598 Bi\n0.051105 0.654880 0.731402 Bi\n0.448895 0.154880 0.268598 Bi\n0.448895 0.654880 0.231402 Bi\n0.551105 0.845120 0.731402 Bi\n0.948895 0.345120 0.268598 Bi\n0.919670 0.321754 0.697491 O\n0.310279 0.045456 0.073921 O\n0.189721 0.545456 0.926079 O\n0.240532 0.768710 0.150690 O\n0.259468 0.268710 0.849310 O\n0.919670 0.821754 0.802509 O\n0.259468 0.768710 0.650690 O\n0.580330 0.821754 0.302509 O\n0.310279 0.545456 0.426079 O\n0.080330 0.678246 0.302509 O\n0.580330 0.321754 0.197491 O\n0.642690 0.182001 0.524459 O\n0.810279 0.954544 0.426079 O\n0.759468 0.731290 0.650690 O\n0.170079 0.026368 0.872735 O\n0.810279 0.454544 0.073921 O\n0.080330 0.178246 0.197491 O\n0.740532 0.231290 0.349310 O\n0.142690 0.817999 0.975541 O\n0.189721 0.045456 0.573921 O\n0.357310 0.817999 0.475541 O\n0.829921 0.973632 0.127265 O\n0.759468 0.231290 0.849310 O\n0.670079 0.973632 0.627265 O\n0.357310 0.317999 0.024459 O\n0.142690 0.317999 0.524459 O\n0.689721 0.454544 0.573921 O\n0.689721 0.954544 0.926079 O\n0.670079 0.473632 0.872735 O\n0.857310 0.682001 0.475541 O\n0.857310 0.182001 0.024459 O\n0.642690 0.682001 0.975541 O\n0.829921 0.473632 0.372735 O\n0.740532 0.731290 0.150690 O\n0.240532 0.268710 0.349310 O\n0.170079 0.526368 0.627265 O\n0.329921 0.526368 0.127265 O\n0.419670 0.178246 0.697491 O\n0.329921 0.026368 0.372735 O\n0.419670 0.678246 0.802509 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-O",
"density": 5.214823231372525,
"density_atomic": 0.06527278131941891,
"volume": 980.5005808900586,
"volume_molar": 9.226113302158906,
"formula_full": "Ca8 Fe8 Bi8 O40",
"formula_reduced": "CaFeBiO5",
"formula_anonymous": "ABCD5",
"energy": -428.1706018,
"energy_per_atom": -6.690165653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.6426018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.943000Z",
"spacegroup": 61
},
{
"id": "mp-1191401",
"created_at": "2022-09-04T14:41:34.609224Z",
"structure_string": "Hf8 Fe16\n1.0\n2.469069 -4.276553 0.000000\n2.469069 4.276553 0.000000\n0.000000 0.000000 16.069032\nHf Fe\n8 16\ndirect\n0.000000 0.000000 0.405848 Hf\n0.000000 0.000000 0.594152 Hf\n0.000000 0.000000 0.905848 Hf\n0.000000 0.000000 0.094152 Hf\n0.333333 0.666667 0.656237 Hf\n0.666667 0.333333 0.343763 Hf\n0.666667 0.333333 0.156237 Hf\n0.333333 0.666667 0.843763 Hf\n0.333333 0.666667 0.374826 Fe\n0.666667 0.333333 0.625174 Fe\n0.666667 0.333333 0.874826 Fe\n0.333333 0.666667 0.125174 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.165018 0.834982 0.250000 Fe\n0.165018 0.330036 0.250000 Fe\n0.669964 0.834982 0.250000 Fe\n0.834982 0.165018 0.750000 Fe\n0.834982 0.669964 0.750000 Fe\n0.330036 0.165018 0.750000 Fe\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Hf",
"Fe"
],
"chemical_system": "Fe-Hf",
"density": 11.359514338900977,
"density_atomic": 0.07072361396830303,
"volume": 339.3491742483118,
"volume_molar": 8.51503539213792,
"formula_full": "Hf8 Fe16",
"formula_reduced": "HfFe2",
"formula_anonymous": "AB2",
"energy": -223.33280163,
"energy_per_atom": -9.30553340125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.33280163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.6733032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.932000Z",
"spacegroup": 194
},
{
"id": "mp-759685",
"created_at": "2022-09-04T14:41:34.614344Z",
"structure_string": "Li8 Co4 C8 O24\n1.0\n9.596595 0.000000 0.000000\n0.000000 7.689419 0.000000\n0.000000 2.788684 7.312551\nLi Co C O\n8 4 8 24\ndirect\n0.632302 0.452855 0.244477 Li\n0.139617 0.804573 0.923914 Li\n0.639617 0.195427 0.076086 Li\n0.132302 0.547145 0.755523 Li\n0.865761 0.015280 0.712120 Li\n0.363680 0.286171 0.420165 Li\n0.863680 0.713829 0.579835 Li\n0.365761 0.984720 0.287880 Li\n0.125137 0.325747 0.183526 Co\n0.625137 0.674253 0.816474 Co\n0.382166 0.821652 0.688860 Co\n0.882166 0.178348 0.311140 Co\n0.394071 0.448220 0.012710 C\n0.894071 0.551780 0.987290 C\n0.994350 0.084139 0.012276 C\n0.494350 0.915861 0.987724 C\n0.497963 0.593189 0.501432 C\n0.997963 0.406811 0.498568 C\n0.115197 0.951226 0.518514 C\n0.615197 0.048774 0.481486 C\n0.335642 0.336410 0.159052 O\n0.820363 0.450648 0.124019 O\n0.030778 0.545978 0.989573 O\n0.530778 0.454022 0.010427 O\n0.320363 0.549352 0.875981 O\n0.878103 0.104956 0.092020 O\n0.835642 0.663590 0.840948 O\n0.108875 0.160842 0.038371 O\n0.495297 0.013863 0.090753 O\n0.995297 0.986137 0.909247 O\n0.608875 0.839158 0.961629 O\n0.604121 0.581122 0.609079 O\n0.378103 0.895044 0.907980 O\n0.991618 0.511380 0.594986 O\n0.397087 0.711455 0.490431 O\n0.897087 0.288545 0.509569 O\n0.491618 0.488620 0.405014 O\n0.167147 0.827380 0.664096 O\n0.104121 0.418878 0.390921 O\n0.480773 0.050880 0.505383 O\n0.696452 0.929998 0.595381 O\n0.196452 0.070002 0.404619 O\n0.980773 0.949120 0.494617 O\n0.667147 0.172620 0.335904 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.373618039837546,
"density_atomic": 0.08154044460310571,
"volume": 539.6095178799667,
"volume_molar": 7.3854647093384,
"formula_full": "Li8 Co4 C8 O24",
"formula_reduced": "Li2Co(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -320.85962755,
"energy_per_atom": -7.292264262500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.81962755,
"band_gap": 1.7619,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.946000Z",
"spacegroup": 4
},
{
"id": "mp-1222870",
"created_at": "2022-09-04T14:41:34.642079Z",
"structure_string": "La1 Mo6 Se4 S4\n1.0\n6.699268 0.000000 0.000000\n-0.012255 6.705357 0.000000\n-0.092297 -0.029028 6.768346\nLa Mo Se S\n1 6 4 4\ndirect\n0.996286 0.009037 0.998495 La\n0.233043 0.555201 0.577150 Mo\n0.560335 0.417142 0.763330 Mo\n0.419316 0.230758 0.441648 Mo\n0.770858 0.439109 0.420716 Mo\n0.440832 0.577103 0.235119 Mo\n0.583681 0.769382 0.555746 Mo\n0.378423 0.754290 0.875853 Se\n0.241237 0.876986 0.373899 Se\n0.881870 0.625223 0.756361 Se\n0.622810 0.242322 0.121324 Se\n0.244350 0.242701 0.751596 S\n0.757279 0.753185 0.246528 S\n0.739246 0.130909 0.619973 S\n0.130433 0.376653 0.262261 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
"La",
"Mo",
"Se",
"S"
],
"chemical_system": "La-Mo-S-Se",
"density": 6.328020198037006,
"density_atomic": 0.04933549049029379,
"volume": 304.0407595207974,
"volume_molar": 12.206508337410348,
"formula_full": "La1 Mo6 Se4 S4",
"formula_reduced": "LaMo6(SeS)4",
"formula_anonymous": "AB4C4D6",
"energy": -117.26927278,
"energy_per_atom": -7.817951518666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.36927278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2795911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.995000Z",
"spacegroup": 1
}
]
}