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=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=51",
"results": [
{
"id": "mp-754982",
"created_at": "2022-09-04T14:40:54.230765Z",
"structure_string": "Na8 Co4 O12\n1.0\n2.806081 -5.221287 0.000000\n2.806081 5.221287 0.000000\n0.000000 0.000000 11.295243\nNa Co O\n8 4 12\ndirect\n0.963675 0.036325 0.144950 Na\n0.633640 0.366360 0.078547 Na\n0.866360 0.133640 0.578547 Na\n0.536325 0.463675 0.644950 Na\n0.463675 0.536325 0.355050 Na\n0.133640 0.866360 0.421453 Na\n0.036325 0.963675 0.855050 Na\n0.366360 0.633640 0.921453 Na\n0.754809 0.245191 0.341095 Co\n0.745191 0.254809 0.841095 Co\n0.254809 0.745191 0.158905 Co\n0.245191 0.754809 0.658905 Co\n0.443267 0.056733 0.250000 O\n0.662534 0.337466 0.471322 O\n0.920850 0.079150 0.361063 O\n0.837466 0.162534 0.971322 O\n0.579150 0.420850 0.861063 O\n0.943267 0.556733 0.250000 O\n0.056733 0.443267 0.750000 O\n0.162534 0.837466 0.028678 O\n0.079150 0.920850 0.638937 O\n0.420850 0.579150 0.138937 O\n0.337466 0.662534 0.528678 O\n0.556733 0.943267 0.750000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.0686282958461746,
"density_atomic": 0.07251166851390499,
"volume": 330.98121298088336,
"volume_molar": 8.305064389526745,
"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -131.74083018,
"energy_per_atom": -5.4892012574999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.94483018,
"band_gap": 0.4148,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0002567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.094000Z",
"spacegroup": 64
},
{
"id": "mp-862536",
"created_at": "2022-09-04T14:40:54.241379Z",
"structure_string": "La2 Cu1 Ir1\n1.0\n0.000000 3.620966 3.620966\n3.620966 0.000000 3.620966\n3.620966 3.620966 0.000000\nLa Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Cu",
"Ir"
],
"chemical_system": "Cu-Ir-La",
"density": 9.33126173709806,
"density_atomic": 0.042126623851701704,
"volume": 94.95182937235118,
"volume_molar": 14.295332047495034,
"formula_full": "La2 Cu1 Ir1",
"formula_reduced": "La2CuIr",
"formula_anonymous": "ABC2",
"energy": -24.56746753,
"energy_per_atom": -6.1418668825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.56746753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.766000Z",
"spacegroup": 225
},
{
"id": "mp-1516737",
"created_at": "2022-09-04T14:40:53.076383Z",
"structure_string": "Na1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -3.992390 -3.992390\n3.992390 0.000000 -3.992390\n3.992390 -3.992390 0.000000\nNa Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743789 0.256211 0.256211 O\n0.256211 0.743789 0.743789 O\n0.743789 0.256211 0.743789 O\n0.256211 0.743789 0.256211 O\n0.743789 0.743789 0.256211 O\n0.256211 0.256211 0.743789 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-Na-Nd-O-Ti",
"density": 6.387758344530512,
"density_atomic": 0.07857260047622215,
"volume": 127.27082900897783,
"volume_molar": 7.6644284693395575,
"formula_full": "Na1 Nd1 Hf1 Ti1 O6",
"formula_reduced": "NaNdHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.94869839,
"energy_per_atom": -8.794869839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.82669839,
"band_gap": 2.2438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.398000Z",
"spacegroup": 216
},
{
"id": "mp-1113825",
"created_at": "2022-09-04T14:40:54.134122Z",
"structure_string": "Rb3 Ru1 F6\n1.0\n0.000000 4.663965 4.663965\n4.663965 0.000000 4.663965\n4.663965 4.663965 0.000000\nRb Ru F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.782797 0.217203 0.217203 F\n0.217203 0.217203 0.782797 F\n0.217203 0.782797 0.782797 F\n0.217203 0.782797 0.217203 F\n0.782797 0.217203 0.782797 F\n0.782797 0.782797 0.217203 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"F"
],
"chemical_system": "F-Rb-Ru",
"density": 3.8583500249530163,
"density_atomic": 0.049283796578650126,
"volume": 202.90644581412033,
"volume_molar": 12.219311778039454,
"formula_full": "Rb3 Ru1 F6",
"formula_reduced": "Rb3RuF6",
"formula_anonymous": "AB3C6",
"energy": -49.48383749999999,
"energy_per_atom": -4.94838375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.7118375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0021081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.128000Z",
"spacegroup": 225
},
{
"id": "mp-756519",
"created_at": "2022-09-04T14:40:52.612681Z",
"structure_string": "Li1 Re4 O12\n1.0\n-3.734298 3.745986 3.772160\n3.734298 -3.745986 3.772160\n3.734298 3.745986 -3.772160\nLi Re O\n1 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.286890 0.791973 0.078863 O\n0.215949 0.933251 0.717302 O\n0.215949 0.498647 0.282698 O\n0.934529 0.718814 0.215714 O\n0.496900 0.281186 0.215714 O\n0.713110 0.791973 0.505084 O\n0.286890 0.208027 0.494916 O\n0.065471 0.281186 0.784286 O\n0.503100 0.718814 0.784286 O\n0.784051 0.501353 0.717302 O\n0.784051 0.066749 0.282698 O\n0.713110 0.208027 0.921137 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Li",
"Re",
"O"
],
"chemical_system": "Li-O-Re",
"density": 7.4248258788190835,
"density_atomic": 0.08054223976804852,
"volume": 211.06937240580663,
"volume_molar": 7.476996886780161,
"formula_full": "Li1 Re4 O12",
"formula_reduced": "Li(ReO3)4",
"formula_anonymous": "AB4C12",
"energy": -147.18078564,
"energy_per_atom": -8.657693272941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.93678564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.594000Z",
"spacegroup": 71
},
{
"id": "mp-32787",
"created_at": "2022-09-04T14:40:54.531234Z",
"structure_string": "Ho16 S24\n1.0\n-4.143341 4.143341 12.390174\n4.143341 -4.143341 12.390174\n4.143341 4.143341 -12.390174\nHo S\n16 24\ndirect\n0.165740 0.165740 0.000000 Ho\n0.875000 0.506419 0.131419 Ho\n0.177304 0.298475 0.397887 Ho\n0.584260 0.084260 0.500000 Ho\n0.375000 0.743581 0.868581 Ho\n0.900588 0.779417 0.602113 Ho\n0.220583 0.822696 0.121171 Ho\n0.493581 0.625000 0.368581 Ho\n0.915740 0.415740 0.500000 Ho\n0.256419 0.125000 0.631419 Ho\n0.701525 0.099412 0.878829 Ho\n0.834260 0.834260 0.000000 Ho\n0.529417 0.150588 0.102113 Ho\n0.849412 0.951525 0.378829 Ho\n0.572696 0.470583 0.621171 Ho\n0.048475 0.427304 0.897887 Ho\n0.073877 0.827964 0.613363 S\n0.864220 0.250699 0.746312 S\n0.504387 0.117908 0.253688 S\n0.885780 0.132092 0.886480 S\n0.245613 0.999301 0.113520 S\n0.676123 0.789486 0.254087 S\n0.214601 0.460514 0.386637 S\n0.535399 0.422036 0.745913 S\n0.403714 0.156567 0.594951 S\n0.191238 0.596286 0.752853 S\n0.210514 0.464601 0.886637 S\n0.843433 0.438384 0.247147 S\n0.577964 0.323877 0.113363 S\n0.561616 0.808762 0.405049 S\n0.000699 0.114220 0.246312 S\n0.867908 0.754387 0.753688 S\n0.749301 0.495613 0.613520 S\n0.539486 0.926123 0.754087 S\n0.172036 0.785399 0.245913 S\n0.558762 0.811616 0.905049 S\n0.906567 0.653714 0.094951 S\n0.346286 0.441238 0.252853 S\n0.882092 0.135780 0.386480 S\n0.188384 0.093433 0.747147 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ho",
"S"
],
"chemical_system": "Ho-S",
"density": 6.652220732392991,
"density_atomic": 0.0470133544422801,
"volume": 850.8220796945975,
"volume_molar": 12.80942581409201,
"formula_full": "Ho16 S24",
"formula_reduced": "Ho2S3",
"formula_anonymous": "A2B3",
"energy": -266.02042847,
"energy_per_atom": -6.65051071175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.94842847,
"band_gap": 1.9342000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.672000Z",
"spacegroup": 122
},
{
"id": "mp-1207573",
"created_at": "2022-09-04T14:40:54.151629Z",
"structure_string": "Yb2 Cr2 Te2 O12\n1.0\n-2.699225 -4.675196 0.000000\n-2.699225 4.675196 0.000000\n0.000000 0.000000 -8.434487\nYb Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.952730 0.301820 0.878416 O\n0.047270 0.698180 0.121584 O\n0.349091 0.047270 0.878416 O\n0.349091 0.301820 0.621584 O\n0.650909 0.952730 0.121584 O\n0.650909 0.698180 0.378416 O\n0.698180 0.650909 0.878416 O\n0.698180 0.047270 0.621584 O\n0.301820 0.349091 0.121584 O\n0.301820 0.952730 0.378416 O\n0.952730 0.650909 0.621584 O\n0.047270 0.349091 0.378416 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Yb",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Te-Yb",
"density": 6.999100758631098,
"density_atomic": 0.08455609653517908,
"volume": 212.87643041221992,
"volume_molar": 7.122065713492962,
"formula_full": "Yb2 Cr2 Te2 O12",
"formula_reduced": "YbCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -124.84323476,
"energy_per_atom": -6.935735264444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.60123475999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9954679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.369000Z",
"spacegroup": 163
},
{
"id": "mp-754430",
"created_at": "2022-09-04T14:40:54.152883Z",
"structure_string": "Mn7 O12\n1.0\n6.384474 -0.009373 0.001647\n-2.136992 6.017191 -0.001917\n-2.122394 -3.005095 5.218070\nMn O\n7 12\ndirect\n0.999974 0.499991 0.500005 Mn\n0.000002 0.500048 0.000023 Mn\n0.999998 0.999974 0.499956 Mn\n0.499994 0.500013 0.500030 Mn\n0.500025 0.000029 0.500040 Mn\n0.500021 0.499998 0.999988 Mn\n0.499969 0.999960 0.999993 Mn\n0.189510 0.873463 0.684032 O\n0.126556 0.315844 0.810722 O\n0.189445 0.505462 0.316004 O\n0.316151 0.810543 0.126702 O\n0.494859 0.684120 0.810700 O\n0.316118 0.189350 0.505507 O\n0.683890 0.810642 0.494483 O\n0.505143 0.315877 0.189293 O\n0.683864 0.189461 0.873310 O\n0.810545 0.494536 0.683987 O\n0.873443 0.684154 0.189267 O\n0.810494 0.126535 0.315960 O\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.778613462367441,
"density_atomic": 0.09483367120838927,
"volume": 200.35078003306492,
"volume_molar": 6.350213677552181,
"formula_full": "Mn7 O12",
"formula_reduced": "Mn7O12",
"formula_anonymous": "A7B12",
"energy": -158.99172848,
"energy_per_atom": -8.367985709473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.07172848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0027816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.229000Z",
"spacegroup": 204
},
{
"id": "mp-1073864",
"created_at": "2022-09-04T14:40:54.155506Z",
"structure_string": "Mg12 Si12\n1.0\n-5.331273 0.000000 0.000000\n1.453657 6.056797 0.000000\n-0.360328 -2.670358 -14.029935\nMg Si\n12 12\ndirect\n0.126930 0.601390 0.263842 Mg\n0.366310 0.693274 0.580262 Mg\n0.711109 0.668856 0.943892 Mg\n0.069706 0.098846 0.269227 Mg\n0.348827 0.216303 0.619008 Mg\n0.765593 0.171914 0.922639 Mg\n0.633690 0.306726 0.419738 Mg\n0.930294 0.901154 0.730773 Mg\n0.234407 0.828086 0.077361 Mg\n0.651173 0.783697 0.380992 Mg\n0.873070 0.398610 0.736158 Mg\n0.288891 0.331144 0.056108 Mg\n0.544213 0.995884 0.236077 Si\n0.818044 0.107197 0.566180 Si\n0.193377 0.968257 0.904254 Si\n0.550542 0.402098 0.237809 Si\n0.874685 0.710866 0.542756 Si\n0.185083 0.545197 0.900694 Si\n0.125315 0.289134 0.457244 Si\n0.455787 0.004116 0.763923 Si\n0.814917 0.454803 0.099306 Si\n0.181956 0.892803 0.433820 Si\n0.449458 0.597902 0.762191 Si\n0.806623 0.031743 0.095746 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.304375703817235,
"density_atomic": 0.05297630241019708,
"volume": 453.03275064702115,
"volume_molar": 11.367612472026428,
"formula_full": "Mg12 Si12",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -82.32618993999999,
"energy_per_atom": -3.4302579141666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.17818994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.790000Z",
"spacegroup": 2
},
{
"id": "mp-722003",
"created_at": "2022-09-04T14:40:54.155603Z",
"structure_string": "C4 N4 Cl4 O4\n1.0\n3.635795 -4.419381 0.000000\n3.635795 4.419381 0.000000\n0.000000 0.000000 13.256119\nC N Cl O\n4 4 4 4\ndirect\n0.296720 0.703280 0.469000 C\n0.703280 0.296720 0.531000 C\n0.203280 0.796720 0.969000 C\n0.796720 0.203280 0.031000 C\n0.114879 0.885121 0.338618 N\n0.885121 0.114879 0.661382 N\n0.385121 0.614879 0.838618 N\n0.614879 0.385121 0.161382 N\n0.720419 0.279581 0.402460 Cl\n0.279581 0.720419 0.597540 Cl\n0.779581 0.220419 0.902460 Cl\n0.220419 0.779581 0.097540 Cl\n0.147003 0.852997 0.433614 O\n0.852997 0.147003 0.566386 O\n0.352997 0.647003 0.933614 O\n0.647003 0.352997 0.066386 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O",
"density": 1.207909234699561,
"density_atomic": 0.0375588910216804,
"volume": 425.9976683221078,
"volume_molar": 16.03386201292204,
"formula_full": "C4 N4 Cl4 O4",
"formula_reduced": "CNClO",
"formula_anonymous": "ABCD",
"energy": -83.23695022999999,
"energy_per_atom": -5.202309389374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.03295023,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0019653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.520000Z",
"spacegroup": 64
},
{
"id": "mp-865077",
"created_at": "2022-09-04T14:40:54.157772Z",
"structure_string": "Na1 Cd3\n1.0\n0.000000 3.616568 3.616568\n3.616568 0.000000 3.616568\n3.616568 3.616568 0.000000\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.322667691052226,
"density_atomic": 0.042280497597066216,
"volume": 94.6062659460648,
"volume_molar": 14.24330625762992,
"formula_full": "Na1 Cd3",
"formula_reduced": "NaCd3",
"formula_anonymous": "AB3",
"energy": -4.39518071,
"energy_per_atom": -1.0987951775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.39518071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.202000Z",
"spacegroup": 225
},
{
"id": "mp-1022814",
"created_at": "2022-09-04T14:40:55.098585Z",
"structure_string": "Y2 Mg12 V2\n1.0\n5.168938 0.000000 0.000000\n0.000000 6.384822 0.000000\n0.000000 0.000000 11.234899\nY Mg V\n2 12 2\ndirect\n0.500000 0.000000 0.166013 Y\n0.500000 0.500000 0.666013 Y\n0.500000 0.245959 0.418277 Mg\n0.500000 0.754041 0.418277 Mg\n0.000000 0.736637 0.085358 Mg\n0.000000 0.263363 0.085358 Mg\n0.000000 0.000000 0.334981 Mg\n0.000000 0.500000 0.325825 Mg\n0.500000 0.745959 0.918277 Mg\n0.500000 0.254041 0.918277 Mg\n0.000000 0.236637 0.585358 Mg\n0.000000 0.763363 0.585358 Mg\n0.000000 0.500000 0.834981 Mg\n0.000000 0.000000 0.825825 Mg\n0.500000 0.500000 0.165908 V\n0.500000 0.000000 0.665908 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"V"
],
"chemical_system": "Mg-V-Y",
"density": 2.558795698699523,
"density_atomic": 0.043151976532899775,
"volume": 370.7825524006145,
"volume_molar": 13.955654511928604,
"formula_full": "Y2 Mg12 V2",
"formula_reduced": "YMg6V",
"formula_anonymous": "ABC6",
"energy": -47.71518484,
"energy_per_atom": -2.9821990525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.71518484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9775762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.727000Z",
"spacegroup": 38
}
]
}