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_theoretical&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=19",
"results": [
{
"id": "mp-1220284",
"created_at": "2022-09-04T14:47:18.042213Z",
"structure_string": "Nb6 Si1 Ge1\n1.0\n5.154024 0.000000 0.000000\n0.000000 5.154024 0.000000\n0.000000 0.000000 5.154024\nNb Si Ge\n6 1 1\ndirect\n0.000000 0.500000 0.745602 Nb\n0.500000 0.254398 0.000000 Nb\n0.745602 0.000000 0.500000 Nb\n0.000000 0.500000 0.254398 Nb\n0.500000 0.745602 0.000000 Nb\n0.254398 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Ge"
],
"chemical_system": "Ge-Nb-Si",
"density": 7.98258894709267,
"density_atomic": 0.058431990025613376,
"volume": 136.9113048604581,
"volume_molar": 10.306239368811887,
"formula_full": "Nb6 Si1 Ge1",
"formula_reduced": "Nb6SiGe",
"formula_anonymous": "ABC6",
"energy": -73.01227069000001,
"energy_per_atom": -9.126533836250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.08327069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0176982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.858000Z",
"spacegroup": 200
},
{
"id": "mp-1208446",
"created_at": "2022-09-04T14:47:18.449153Z",
"structure_string": "Tb12 Co4 Sn2\n1.0\n-4.694736 4.866480 5.011839\n4.694736 -4.866480 5.011839\n4.694736 4.866480 -5.011839\nTb Co Sn\n12 4 2\ndirect\n0.442480 0.233207 0.209273 Tb\n0.557520 0.766793 0.790727 Tb\n0.023934 0.233207 0.790727 Tb\n0.976066 0.766793 0.209273 Tb\n0.185787 0.286113 0.471900 Tb\n0.814213 0.713887 0.528100 Tb\n0.185787 0.713887 0.899674 Tb\n0.814213 0.286113 0.100326 Tb\n0.322818 0.634265 0.311447 Tb\n0.677182 0.365735 0.688553 Tb\n0.322818 0.011371 0.688553 Tb\n0.677182 0.988629 0.311447 Tb\n0.351775 0.000000 0.351775 Co\n0.648225 0.000000 0.648225 Co\n0.111491 0.611491 0.500000 Co\n0.888509 0.388509 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tb",
"density": 8.629581284049904,
"density_atomic": 0.039299704428832176,
"volume": 458.0187118861465,
"volume_molar": 15.323628631623663,
"formula_full": "Tb12 Co4 Sn2",
"formula_reduced": "Tb6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -97.79709892,
"energy_per_atom": -5.433172162222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.79709892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.788000Z",
"spacegroup": 71
},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Re",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
"energy_per_atom": -6.124524807249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.21699229,
"band_gap": 0.6018999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
},
{
"id": "mp-862363",
"created_at": "2022-09-04T14:47:18.395186Z",
"structure_string": "Sc2 Pd1 Pt1\n1.0\n0.000000 3.308001 3.308001\n3.308001 0.000000 3.308001\n3.308001 3.308001 0.000000\nSc Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Pd",
"Pt"
],
"chemical_system": "Pd-Pt-Sc",
"density": 8.97760688573114,
"density_atomic": 0.055250103912509854,
"volume": 72.39805388120385,
"volume_molar": 10.899781780566846,
"formula_full": "Sc2 Pd1 Pt1",
"formula_reduced": "Sc2PdPt",
"formula_anonymous": "ABC2",
"energy": -28.27338887,
"energy_per_atom": -7.0683472175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.27338887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.770000Z",
"spacegroup": 225
},
{
"id": "mp-1097520",
"created_at": "2022-09-04T14:47:17.645725Z",
"structure_string": "Ba1 Li2 Ca1\n1.0\n-6.840243 7.282377 9.661468\n6.840243 -7.282377 9.661468\n6.840243 7.282377 -9.661468\nBa Li Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.236024 0.000000 0.236024 Li\n0.763976 0.000000 0.763976 Li\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Li",
"Ca"
],
"chemical_system": "Ba-Ca-Li",
"density": 0.16500106752056115,
"density_atomic": 0.0020778404272166345,
"volume": 1925.0756446962528,
"volume_molar": 289.8269126502145,
"formula_full": "Ba1 Li2 Ca1",
"formula_reduced": "BaLi2Ca",
"formula_anonymous": "ABC2",
"energy": -2.67757931,
"energy_per_atom": -0.6693948275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.67757931,
"band_gap": 0.1436000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.686000Z",
"spacegroup": 71
},
{
"id": "mp-1178643",
"created_at": "2022-09-04T14:47:18.246163Z",
"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.706764 0.000000 0.000000\n0.000000 5.706764 0.000000\n0.000000 0.000000 5.706764\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.246849 0.246849 0.246849 Se\n0.753151 0.753151 0.246849 Se\n0.246849 0.753151 0.753151 Se\n0.753151 0.246849 0.753151 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.574200426021943,
"density_atomic": 0.04842535026417776,
"volume": 185.85306974346602,
"volume_molar": 12.435926074147218,
"formula_full": "Zn1 Cr1 Cu3 Se4",
"formula_reduced": "ZnCrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -41.23633424,
"energy_per_atom": -4.581814915555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.34833424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.002908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.930000Z",
"spacegroup": 215
},
{
"id": "mp-1110886",
"created_at": "2022-09-04T14:47:18.506959Z",
"structure_string": "K3 Ga1 Br6\n1.0\n0.000000 5.667810 5.667810\n5.667810 0.000000 5.667810\n5.667810 5.667810 0.000000\nK Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.773916 0.226084 0.226084 Br\n0.226084 0.226084 0.773916 Br\n0.226084 0.773916 0.773916 Br\n0.226084 0.773916 0.226084 Br\n0.773916 0.226084 0.773916 Br\n0.773916 0.773916 0.226084 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K",
"density": 3.0390339120033256,
"density_atomic": 0.02746149364081412,
"volume": 364.1462525963151,
"volume_molar": 21.929399903615252,
"formula_full": "K3 Ga1 Br6",
"formula_reduced": "K3GaBr6",
"formula_anonymous": "AB3C6",
"energy": -32.37312192,
"energy_per_atom": -3.237312192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.16912192,
"band_gap": 2.1845,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.991000Z",
"spacegroup": 225
},
{
"id": "mp-1179413",
"created_at": "2022-09-04T14:47:18.540664Z",
"structure_string": "Ta1 S2\n1.0\n1.526928 -2.644717 0.000000\n1.526928 2.644717 0.000000\n0.000000 0.000000 9.398141\nTa S\n1 2\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.749704 S\n0.000000 0.000000 0.250296 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 5.3614652364046425,
"density_atomic": 0.03952314873700552,
"volume": 75.90488348897921,
"volume_molar": 15.236996424734423,
"formula_full": "Ta1 S2",
"formula_reduced": "TaS2",
"formula_anonymous": "AB2",
"energy": -19.47143928,
"energy_per_atom": -6.4904797599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.46543928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.255000Z",
"spacegroup": 191
},
{
"id": "mp-1174520",
"created_at": "2022-09-04T14:47:18.375676Z",
"structure_string": "Li8 Co6 O14\n1.0\n2.575906 0.000000 -1.330210\n0.600180 34.621957 1.162227\n-0.124189 0.128177 2.918695\nLi Co O\n8 6 14\ndirect\n0.287180 0.072642 0.574362 Li\n0.855677 0.213073 0.711353 Li\n0.428896 0.357245 0.857793 Li\n0.000034 0.499970 0.000068 Li\n0.571429 0.642857 0.142857 Li\n0.142823 0.785744 0.285646 Li\n0.713961 0.928469 0.427921 Li\n0.571429 0.142857 0.142857 Li\n0.000809 0.999521 0.001618 Co\n0.142048 0.286193 0.284096 Co\n0.714231 0.428603 0.428461 Co\n0.285699 0.571426 0.571400 Co\n0.857158 0.714289 0.714315 Co\n0.428626 0.857111 0.857253 Co\n0.646750 0.031229 0.293499 O\n0.211326 0.179363 0.422654 O\n0.787104 0.319378 0.574208 O\n0.356144 0.461428 0.712289 O\n0.932646 0.604185 0.865292 O\n0.504304 0.747054 0.008607 O\n0.070590 0.889794 0.141180 O\n0.931531 0.106352 0.863061 O\n0.496107 0.254485 0.992215 O\n0.072267 0.395920 0.144534 O\n0.638554 0.538660 0.277107 O\n0.210211 0.681529 0.420422 O\n0.786713 0.824286 0.573425 O\n0.355753 0.966337 0.711507 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.137547477809511,
"density_atomic": 0.1101962295309224,
"volume": 254.0921782822239,
"volume_molar": 5.464924512966312,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -170.78373087,
"energy_per_atom": -6.099418959642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.33773087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9676648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.472000Z",
"spacegroup": 166
},
{
"id": "mp-631578",
"created_at": "2022-09-04T14:47:17.645813Z",
"structure_string": "Be1 Sb1 As2\n1.0\n0.000000 3.380334 3.380334\n3.380334 0.000000 3.380334\n3.380334 3.380334 0.000000\nBe Sb As\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 As\n0.250000 0.250000 0.250000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Sb",
"As"
],
"chemical_system": "As-Be-Sb",
"density": 6.031866683246401,
"density_atomic": 0.05177870146065937,
"volume": 77.25184076003019,
"volume_molar": 11.63053647565018,
"formula_full": "Be1 Sb1 As2",
"formula_reduced": "BeSbAs2",
"formula_anonymous": "ABC2",
"energy": -14.67006928,
"energy_per_atom": -3.66751732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.67006928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.870000Z",
"spacegroup": 225
},
{
"id": "mp-1031567",
"created_at": "2022-09-04T14:47:19.148533Z",
"structure_string": "Mg6 Al1 Si1 O8\n1.0\n9.398874 -0.000000 0.000000\n0.000000 4.168934 0.000000\n0.000000 0.000000 4.168934\nMg Al Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251063 0.000000 0.500000 Mg\n0.748937 -0.000000 0.500000 Mg\n0.251063 0.500000 -0.000000 Mg\n0.748937 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.500000 0.000000 -0.000000 Si\n0.191184 -0.000000 -0.000000 O\n0.808816 0.000000 0.000000 O\n0.254706 0.500000 0.500000 O\n0.745294 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.343311601670925,
"density_atomic": 0.09794767143166612,
"volume": 163.3525306537023,
"volume_molar": 6.148324581867563,
"formula_full": "Mg6 Al1 Si1 O8",
"formula_reduced": "Mg6AlSiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.62907131,
"energy_per_atom": -6.289316956875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.13307131,
"band_gap": 3.0162000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.765000Z",
"spacegroup": 123
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
"density_atomic": 0.04380464049258706,
"volume": 3424.2947393983086,
"volume_molar": 13.747723282922754,
"formula_full": "Mg149 Cl1",
"formula_reduced": "Mg149Cl",
"formula_anonymous": "AB149",
"energy": -245.19215374,
"energy_per_atom": -1.6346143582666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.57815374,
"band_gap": 0.1198000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.430000Z",
"spacegroup": 187
}
]
}