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=-total_magnetization&page=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10265",
"results": [
{
"id": "mp-1079203",
"created_at": "2022-09-04T14:47:04.234359Z",
"structure_string": "Nd2 Ge4 Pd2\n1.0\n2.174678 -8.697490 0.000000\n2.174678 8.697490 0.000000\n0.000000 0.000000 4.420036\nNd Ge Pd\n2 4 2\ndirect\n0.892507 0.107493 0.250000 Nd\n0.107493 0.892507 0.750000 Nd\n0.536274 0.463726 0.250000 Ge\n0.463726 0.536274 0.750000 Ge\n0.252271 0.747729 0.250000 Ge\n0.747729 0.252271 0.750000 Ge\n0.677200 0.322800 0.250000 Pd\n0.322800 0.677200 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Pd"
],
"chemical_system": "Ge-Nd-Pd",
"density": 7.864406696173597,
"density_atomic": 0.047845961413147134,
"volume": 167.20324482395617,
"volume_molar": 12.586518448232567,
"formula_full": "Nd2 Ge4 Pd2",
"formula_reduced": "NdGe2Pd",
"formula_anonymous": "ABC2",
"energy": -44.66968876,
"energy_per_atom": -5.583711095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.66968876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.684000Z",
"spacegroup": 63
},
{
"id": "mp-3666",
"created_at": "2022-09-04T14:42:26.629310Z",
"structure_string": "Li2 Ta2 O6\n1.0\n4.882784 -2.604145 0.000000\n4.882784 2.604145 0.000000\n3.493910 0.000000 4.291357\nLi Ta O\n2 2 6\ndirect\n0.282257 0.282257 0.282257 Li\n0.782257 0.782257 0.782257 Li\n0.999447 0.999447 0.999447 Ta\n0.499447 0.499447 0.499447 Ta\n0.225986 0.619858 0.860653 O\n0.119858 0.725986 0.360653 O\n0.360653 0.119858 0.725986 O\n0.725986 0.360653 0.119858 O\n0.619858 0.860653 0.225986 O\n0.860653 0.225986 0.619858 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.178371517686228,
"density_atomic": 0.0916310544053968,
"volume": 109.13330709649708,
"volume_molar": 6.572161369394124,
"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -88.49287028999998,
"energy_per_atom": -8.849287029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.37087029,
"band_gap": 3.7003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.957000Z",
"spacegroup": 161
},
{
"id": "mp-1311233",
"created_at": "2022-09-04T14:48:03.038891Z",
"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n-3.973730 3.968323 0.005407\n-3.971759 -3.965562 -0.004712\n0.006306 -3.957494 12.525664\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.607728 0.892484 0.209675 Ba\n0.100800 0.391929 0.207315 Ba\n0.892620 0.602434 0.790195 Ba\n0.399047 0.101092 0.792732 Ba\n0.751089 0.747369 0.500108 Y\n0.249473 0.246010 0.499980 Y\n0.461121 0.465839 0.999957 Tl\n0.039241 0.963532 0.000004 Tl\n0.683337 0.314259 0.367229 Co\n0.817073 0.179759 0.634480 Co\n0.183659 0.812860 0.366916 Co\n0.317201 0.680365 0.631770 Co\n0.437763 0.055212 0.000785 O\n0.058060 0.554364 0.999226 O\n0.594976 0.421420 0.170598 O\n0.074161 0.918218 0.171269 O\n0.425155 0.590790 0.829630 O\n0.903451 0.091802 0.828345 O\n0.942480 0.055189 0.386397 O\n0.440167 0.554296 0.384923 O\n0.944568 0.552012 0.387181 O\n0.440284 0.056986 0.383721 O\n0.061803 0.436936 0.615944 O\n0.556842 0.939538 0.612483 O\n0.060187 0.938444 0.615579 O\n0.557719 0.436858 0.613565 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Tl",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tl-Y",
"density": 6.708474724065236,
"density_atomic": 0.06582958295734073,
"volume": 394.9592087929324,
"volume_molar": 9.148076730035648,
"formula_full": "Ba4 Y2 Tl2 Co4 O14",
"formula_reduced": "Ba2YTlCo2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -181.80041221,
"energy_per_atom": -6.992323546538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.63041221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.876000Z",
"spacegroup": 46
},
{
"id": "mp-6388",
"created_at": "2022-09-04T14:48:10.734885Z",
"structure_string": "Ca4 Sm1 B3 O10\n1.0\n8.082018 4.083263 0.000000\n-8.082018 4.083263 0.000000\n0.000000 0.708219 3.533894\nCa Sm B O\n4 1 3 10\ndirect\n0.084480 0.448174 0.338189 Ca\n0.448174 0.084480 0.338189 Ca\n0.755557 0.529608 0.669721 Ca\n0.529608 0.755557 0.669721 Ca\n0.000762 0.000762 0.997419 Sm\n0.146358 0.756566 0.915948 B\n0.756566 0.146358 0.915948 B\n0.377632 0.377632 0.295892 B\n0.203959 0.203959 0.391062 O\n0.388720 0.537875 0.248429 O\n0.825978 0.825978 0.577581 O\n0.233882 0.946150 0.913747 O\n0.946150 0.233882 0.913747 O\n0.698238 0.237708 0.725717 O\n0.237708 0.698238 0.725717 O\n0.623839 0.966615 0.113232 O\n0.966615 0.623839 0.113232 O\n0.537875 0.388720 0.248429 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"B",
"O"
],
"chemical_system": "B-Ca-O-Sm",
"density": 3.5817219672520952,
"density_atomic": 0.07717236755265745,
"volume": 233.24410758446615,
"volume_molar": 7.803493596190215,
"formula_full": "Ca4 Sm1 B3 O10",
"formula_reduced": "Ca4SmB3O10",
"formula_anonymous": "AB3C4D10",
"energy": -143.01437042,
"energy_per_atom": -7.945242801111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.14437042,
"band_gap": 4.3982,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.509000Z",
"spacegroup": 8
},
{
"id": "mp-1094189",
"created_at": "2022-09-04T14:47:31.768623Z",
"structure_string": "Mg5 Sn1\n1.0\n2.827035 -4.896569 0.000000\n2.827035 4.896569 0.000000\n0.000000 0.000000 5.080200\nMg Sn\n5 1\ndirect\n0.000000 0.335244 0.000000 Mg\n0.664756 0.664756 0.000000 Mg\n0.335244 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 2.8362957091226826,
"density_atomic": 0.04265965909186461,
"volume": 140.64810004879357,
"volume_molar": 14.116710935339963,
"formula_full": "Mg5 Sn1",
"formula_reduced": "Mg5Sn",
"formula_anonymous": "AB5",
"energy": -12.25227107,
"energy_per_atom": -2.0420451783333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.25227107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.634000Z",
"spacegroup": 189
},
{
"id": "mp-1098241",
"created_at": "2022-09-04T14:41:35.890103Z",
"structure_string": "Na1 Mg6 Mo1\n1.0\n6.282222 0.000000 0.000000\n0.000000 6.282222 0.000000\n0.000000 0.000000 4.349446\nNa Mg Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.230732 0.769268 0.000000 Mg\n0.769268 0.230732 0.000000 Mg\n0.230732 0.230732 0.000000 Mg\n0.769268 0.769268 0.000000 Mg\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Na",
"density": 2.5611828757322197,
"density_atomic": 0.04660467513485258,
"volume": 171.65659833164088,
"volume_molar": 12.921752469199031,
"formula_full": "Na1 Mg6 Mo1",
"formula_reduced": "NaMg6Mo",
"formula_anonymous": "ABC6",
"energy": -20.05183774,
"energy_per_atom": -2.5064797175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.05183774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.094000Z",
"spacegroup": 123
},
{
"id": "mp-720718",
"created_at": "2022-09-04T14:42:03.131544Z",
"structure_string": "Ca2 Mg2 B12 H44 O44\n1.0\n3.729548 6.054343 0.000000\n-3.729548 6.054343 0.000000\n0.000000 0.126886 19.464074\nCa Mg B H O\n2 2 12 44 44\ndirect\n0.214074 0.785926 0.750000 Ca\n0.785926 0.214074 0.250000 Ca\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.859623 0.942975 0.650073 B\n0.057025 0.140377 0.849927 B\n0.140377 0.057025 0.349927 B\n0.942975 0.859623 0.150073 B\n0.946900 0.246304 0.642163 B\n0.753696 0.053100 0.857837 B\n0.053100 0.753696 0.357837 B\n0.246304 0.946900 0.142163 B\n0.579281 0.309593 0.665389 B\n0.690407 0.420719 0.834611 B\n0.420719 0.690407 0.334611 B\n0.309593 0.579281 0.165389 B\n0.783841 0.824018 0.563218 H\n0.175982 0.216159 0.936782 H\n0.216159 0.175982 0.436782 H\n0.824018 0.783841 0.063218 H\n0.944860 0.628525 0.683792 H\n0.371475 0.055140 0.816208 H\n0.055140 0.371475 0.316208 H\n0.628525 0.944860 0.183792 H\n0.270909 0.389834 0.674960 H\n0.610166 0.729091 0.825040 H\n0.729091 0.610166 0.325040 H\n0.389834 0.270909 0.174960 H\n0.115845 0.260789 0.722933 H\n0.739211 0.884155 0.777067 H\n0.884155 0.739211 0.277067 H\n0.260789 0.115845 0.222933 H\n0.885977 0.384255 0.544263 H\n0.615745 0.114023 0.955737 H\n0.114023 0.615745 0.455737 H\n0.384255 0.885977 0.044263 H\n0.344293 0.826851 0.587350 H\n0.173149 0.655707 0.912650 H\n0.655707 0.173149 0.412650 H\n0.826851 0.344293 0.087350 H\n0.440721 0.749073 0.513080 H\n0.250927 0.559279 0.986920 H\n0.559279 0.250927 0.486920 H\n0.749073 0.440721 0.013080 H\n0.520140 0.919514 0.671483 H\n0.080486 0.479860 0.828517 H\n0.479860 0.080486 0.328517 H\n0.919514 0.520140 0.171483 H\n0.588016 0.668470 0.665820 H\n0.331530 0.411984 0.834180 H\n0.411984 0.331530 0.334180 H\n0.668470 0.588016 0.165820 H\n0.283011 0.488874 0.554085 H\n0.511126 0.716989 0.945915 H\n0.716989 0.511126 0.445915 H\n0.488874 0.283011 0.054085 H\n0.228365 0.301005 0.544557 H\n0.698995 0.771635 0.955443 H\n0.771635 0.698995 0.455443 H\n0.301005 0.228365 0.044557 H\n0.002825 0.032305 0.663329 O\n0.967695 0.997175 0.836671 O\n0.997175 0.967695 0.336671 O\n0.032305 0.002825 0.163329 O\n0.891349 0.864426 0.577506 O\n0.135574 0.108651 0.922494 O\n0.108651 0.135574 0.422494 O\n0.864426 0.891349 0.077506 O\n0.907456 0.771126 0.700936 O\n0.228874 0.092544 0.799064 O\n0.092544 0.228874 0.299064 O\n0.771126 0.907456 0.200936 O\n0.635042 0.098528 0.660826 O\n0.901472 0.364958 0.839174 O\n0.364958 0.901472 0.339174 O\n0.098528 0.635042 0.160826 O\n0.720652 0.390830 0.657803 O\n0.609170 0.279348 0.842197 O\n0.279348 0.609170 0.342197 O\n0.390830 0.720652 0.157803 O\n0.370546 0.454360 0.676998 O\n0.545640 0.629454 0.823002 O\n0.629454 0.545640 0.323002 O\n0.454360 0.370546 0.176998 O\n0.078055 0.328072 0.677235 O\n0.671928 0.921945 0.822765 O\n0.921945 0.671928 0.322765 O\n0.328072 0.078055 0.177235 O\n0.980342 0.248470 0.565030 O\n0.751530 0.019658 0.934970 O\n0.019658 0.751530 0.434970 O\n0.248470 0.980342 0.065030 O\n0.306293 0.812635 0.538967 O\n0.187365 0.693707 0.961033 O\n0.693707 0.187365 0.461033 O\n0.812635 0.306293 0.038967 O\n0.467136 0.812310 0.667617 O\n0.187690 0.532864 0.832383 O\n0.532864 0.187690 0.332383 O\n0.812310 0.467136 0.167617 O\n0.301359 0.374931 0.522305 O\n0.625069 0.698642 0.977695 O\n0.698641 0.625069 0.477695 O\n0.374931 0.301359 0.022305 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-Mg-O",
"density": 1.9020169384514347,
"density_atomic": 0.11831678876277876,
"volume": 878.996134762553,
"volume_molar": 5.089844664457715,
"formula_full": "Ca2 Mg2 B12 H44 O44",
"formula_reduced": "CaMgB6(HO)22",
"formula_anonymous": "ABC6D22E22",
"energy": -652.0157467099999,
"energy_per_atom": -6.269382179903845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.78774671,
"band_gap": 4.9561,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.517000Z",
"spacegroup": 15
},
{
"id": "mp-1180288",
"created_at": "2022-09-04T14:46:53.431955Z",
"structure_string": "Na4 Hg6 S8 O4\n1.0\n-3.765187 4.606174 6.964622\n3.765187 -4.606174 6.964622\n3.765187 4.606174 -6.964622\nNa Hg S O\n4 6 8 4\ndirect\n0.739677 0.515721 0.255398 Na\n0.260323 0.484279 0.744602 Na\n0.239677 0.984279 0.223957 Na\n0.760322 0.015721 0.776043 Na\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.426567 0.250000 0.176567 Hg\n0.073433 0.250000 0.823433 Hg\n0.573433 0.750000 0.823433 Hg\n0.926567 0.750000 0.176567 Hg\n0.165027 0.355866 0.312142 S\n0.043724 0.852885 0.687858 S\n0.456276 0.144134 0.809162 S\n0.334973 0.647115 0.190838 S\n0.834973 0.644134 0.687858 S\n0.956276 0.147115 0.312142 S\n0.543724 0.855866 0.190838 S\n0.665027 0.352885 0.809162 S\n0.953149 0.263275 0.216425 O\n0.046851 0.736725 0.783575 O\n0.453149 0.236725 0.689874 O\n0.546851 0.763275 0.310126 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Hg",
"S",
"O"
],
"chemical_system": "Hg-Na-O-S",
"density": 5.554059193058728,
"density_atomic": 0.045534256432616424,
"volume": 483.15272332505435,
"volume_molar": 13.225516856549147,
"formula_full": "Na4 Hg6 S8 O4",
"formula_reduced": "Na2Hg3(S2O)2",
"formula_anonymous": "A2B2C3D4",
"energy": -68.67880164,
"energy_per_atom": -3.121763710909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.93080164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.529000Z",
"spacegroup": 72
},
{
"id": "mp-6213",
"created_at": "2022-09-04T14:42:23.091069Z",
"structure_string": "Na12 Sc8 V12 O48\n1.0\n-6.391847 6.391847 6.391847\n6.391847 -6.391847 6.391847\n6.391847 6.391847 -6.391847\nNa Sc V O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.875000 0.625000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.625000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.625000 0.375000 0.250000 V\n0.750000 0.375000 0.625000 V\n0.250000 0.125000 0.875000 V\n0.875000 0.250000 0.125000 V\n0.625000 0.750000 0.375000 V\n0.375000 0.625000 0.750000 V\n0.125000 0.750000 0.875000 V\n0.750000 0.875000 0.125000 V\n0.375000 0.250000 0.625000 V\n0.250000 0.625000 0.375000 V\n0.875000 0.125000 0.750000 V\n0.125000 0.875000 0.250000 V\n0.412084 0.806079 0.799157 O\n0.887073 0.393995 0.087916 O\n0.106005 0.993077 0.693921 O\n0.506923 0.612927 0.700843 O\n0.693921 0.087916 0.700843 O\n0.612927 0.700843 0.506923 O\n0.612927 0.412084 0.106005 O\n0.700843 0.506923 0.612927 O\n0.806079 0.506923 0.393995 O\n0.993077 0.799157 0.887073 O\n0.799157 0.887073 0.993077 O\n0.700843 0.693921 0.087916 O\n0.412084 0.106005 0.612927 O\n0.393995 0.806079 0.506923 O\n0.087916 0.700843 0.693921 O\n0.106005 0.612927 0.412084 O\n0.506923 0.393995 0.806079 O\n0.087916 0.887073 0.393995 O\n0.993077 0.693921 0.106005 O\n0.193921 0.493077 0.606005 O\n0.693921 0.106005 0.993077 O\n0.799157 0.412084 0.806079 O\n0.393995 0.087916 0.887073 O\n0.887073 0.993077 0.799157 O\n0.587916 0.193921 0.200843 O\n0.112927 0.606005 0.912084 O\n0.893995 0.006923 0.306079 O\n0.493077 0.387073 0.299157 O\n0.306079 0.912084 0.299157 O\n0.387073 0.299157 0.493077 O\n0.387073 0.587916 0.893995 O\n0.299157 0.493077 0.387073 O\n0.112927 0.006923 0.200843 O\n0.606005 0.912084 0.112927 O\n0.200843 0.587916 0.193921 O\n0.193921 0.200843 0.587916 O\n0.306079 0.893995 0.006923 O\n0.006923 0.306079 0.893995 O\n0.912084 0.112927 0.606005 O\n0.493077 0.606005 0.193921 O\n0.893995 0.387073 0.587916 O\n0.912084 0.299157 0.306079 O\n0.606005 0.193921 0.493077 O\n0.587916 0.893995 0.387073 O\n0.299157 0.306079 0.912084 O\n0.200843 0.112927 0.006923 O\n0.006923 0.200843 0.112927 O\n0.806079 0.799157 0.412084 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Sc",
"V",
"O"
],
"chemical_system": "Na-O-Sc-V",
"density": 3.202879381724154,
"density_atomic": 0.07658626376997382,
"volume": 1044.5737402764457,
"volume_molar": 7.863212622680547,
"formula_full": "Na12 Sc8 V12 O48",
"formula_reduced": "Na3Sc2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -637.7744808699999,
"energy_per_atom": -7.9721810108749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.39848087,
"band_gap": 2.9985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.435000Z",
"spacegroup": 230
},
{
"id": "mp-760017",
"created_at": "2022-09-04T14:42:53.377170Z",
"structure_string": "Li6 Ti3 O9\n1.0\n5.038232 0.000000 0.000000\n-2.396997 -4.487008 0.000000\n0.059165 2.810849 -7.085827\nLi Ti O\n6 3 9\ndirect\n0.168566 0.348474 0.497435 Li\n0.607914 0.897445 0.832060 Li\n0.392086 0.102555 0.167940 Li\n0.831434 0.651526 0.502565 Li\n0.282732 0.218499 0.834443 Li\n0.717268 0.781501 0.165557 Li\n0.038037 0.446718 0.166615 Ti\n0.500000 0.000000 0.500000 Ti\n0.961963 0.553282 0.833385 Ti\n0.135241 0.921396 0.340486 O\n0.864759 0.078604 0.659514 O\n0.229340 0.770964 0.672851 O\n0.579126 0.476789 0.669597 O\n0.290352 0.656554 0.991815 O\n0.000000 0.000000 0.000000 O\n0.709648 0.343446 0.008185 O\n0.420874 0.523211 0.330403 O\n0.770660 0.229036 0.327149 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.4130154192688678,
"density_atomic": 0.11236911344247749,
"volume": 160.1863665963185,
"volume_molar": 5.359249152644401,
"formula_full": "Li6 Ti3 O9",
"formula_reduced": "Li2TiO3",
"formula_anonymous": "AB2C3",
"energy": -130.5422209,
"energy_per_atom": -7.252345605555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.3592209,
"band_gap": 1.4913000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.072000Z",
"spacegroup": 2
},
{
"id": "mp-8237",
"created_at": "2022-09-04T14:44:29.877080Z",
"structure_string": "Ba1 As2 Pd2\n1.0\n4.420844 0.000000 0.000000\n0.000000 4.420844 0.000000\n0.000000 0.000000 5.794383\nBa As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.732698 As\n0.500000 0.500000 0.267302 As\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"As",
"Pd"
],
"chemical_system": "As-Ba-Pd",
"density": 7.33179617765174,
"density_atomic": 0.04415220791566563,
"volume": 113.24461982853526,
"volume_molar": 13.639500818402528,
"formula_full": "Ba1 As2 Pd2",
"formula_reduced": "Ba(AsPd)2",
"formula_anonymous": "AB2C2",
"energy": -25.41329625,
"energy_per_atom": -5.08265925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.41329625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.178000Z",
"spacegroup": 123
},
{
"id": "mp-1188267",
"created_at": "2022-09-04T14:48:26.976126Z",
"structure_string": "Bi8 O12\n1.0\n0.000000 5.750505 5.750505\n5.750505 0.000000 5.750505\n5.750505 5.750505 0.000000\nBi O\n8 12\ndirect\n0.880699 0.880699 0.357903 Bi\n0.880699 0.357903 0.880699 Bi\n0.357903 0.880699 0.880699 Bi\n0.880699 0.880699 0.880699 Bi\n0.369301 0.369301 0.892097 Bi\n0.369301 0.892097 0.369301 Bi\n0.892097 0.369301 0.369301 Bi\n0.369301 0.369301 0.369301 Bi\n0.050906 0.050906 0.449094 O\n0.449094 0.050906 0.449094 O\n0.050906 0.449094 0.449094 O\n0.449094 0.449094 0.050906 O\n0.050906 0.449094 0.050906 O\n0.449094 0.050906 0.050906 O\n0.199094 0.199094 0.800906 O\n0.800906 0.199094 0.800906 O\n0.199094 0.800906 0.800906 O\n0.800906 0.800906 0.199094 O\n0.199094 0.800906 0.199094 O\n0.800906 0.199094 0.199094 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.137834278246185,
"density_atomic": 0.05258744172994551,
"volume": 380.31893817362015,
"volume_molar": 11.451670896876392,
"formula_full": "Bi8 O12",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -121.89626222,
"energy_per_atom": -6.094813111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.65226222,
"band_gap": 2.5813999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.247000Z",
"spacegroup": 227
}
]
}