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=formation_energy&page=100",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=98",
"results": [
{
"id": "mp-1221635",
"created_at": "2022-09-04T14:39:11.648840Z",
"structure_string": "Mn1 Fe4\n1.0\n0.000000 1.997135 10.038394\n1.406455 0.000000 10.038394\n1.406455 1.997135 0.000000\nMn Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.400737 0.400737 0.599263 Fe\n0.800271 0.800271 0.199729 Fe\n0.199729 0.199729 0.800271 Fe\n0.599263 0.599263 0.400737 Fe\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn",
"density": 8.195264320536085,
"density_atomic": 0.08866301737770796,
"volume": 56.393298444827366,
"volume_molar": 6.7921676231087895,
"formula_full": "Mn1 Fe4",
"formula_reduced": "MnFe4",
"formula_anonymous": "AB4",
"energy": -42.86434446999999,
"energy_per_atom": -8.572868893999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.86434446999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5746914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.749000Z",
"spacegroup": 69
},
{
"id": "mp-1185688",
"created_at": "2022-09-04T14:39:11.651139Z",
"structure_string": "Mg16 Al12 Os1\n1.0\n7.666378 -4.426185 3.129786\n-0.138607 8.452246 2.903441\n-7.389164 -4.106085 2.903441\nMg Al Os\n16 12 1\ndirect\n0.005100 0.358752 0.000000 Mg\n0.318942 0.590874 0.000000 Mg\n0.562591 0.247708 0.000000 Mg\n0.984416 0.999999 0.000000 Mg\n0.562591 0.000000 0.247708 Mg\n0.680815 0.671105 0.272640 Mg\n0.009711 0.601535 0.328895 Mg\n0.005101 0.000000 0.358752 Mg\n0.408176 0.727360 0.398465 Mg\n0.728069 0.409127 0.409126 Mg\n0.318943 0.000000 0.590873 Mg\n0.009711 0.328895 0.601535 Mg\n0.646348 0.641247 0.641247 Mg\n0.680815 0.272640 0.671104 Mg\n0.408176 0.398465 0.727360 Mg\n0.314883 0.752291 0.752291 Mg\n0.811040 0.608002 0.000000 Al\n0.654030 0.806315 0.000001 Al\n0.184048 0.817800 0.178989 Al\n0.366248 0.361189 0.182199 Al\n0.847714 0.193685 0.193684 Al\n0.366248 0.182199 0.361189 Al\n0.203038 0.392000 0.391999 Al\n0.811040 0.000000 0.608001 Al\n0.005059 0.821011 0.638811 Al\n0.654030 0.000000 0.806315 Al\n0.184048 0.178989 0.817800 Al\n0.005059 0.638811 0.821011 Al\n0.264014 0.000000 0.000000 Os\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Os"
],
"chemical_system": "Al-Mg-Os",
"density": 2.6304819031813804,
"density_atomic": 0.05088035291432599,
"volume": 569.9646000653956,
"volume_molar": 11.835886378658339,
"formula_full": "Mg16 Al12 Os1",
"formula_reduced": "Mg16Al12Os",
"formula_anonymous": "AB12C16",
"energy": -82.14400498,
"energy_per_atom": -2.832551895862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.14400498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.526000Z",
"spacegroup": 160
},
{
"id": "mp-570686",
"created_at": "2022-09-04T14:39:11.662073Z",
"structure_string": "Sn4 Bi4\n1.0\n3.303002 -5.612953 0.000000\n3.303002 5.612953 0.000000\n0.000000 0.000000 6.526946\nSn Bi\n4 4\ndirect\n0.340712 0.340712 0.822757 Sn\n0.659288 0.659288 0.177243 Sn\n0.840712 0.840712 0.677243 Sn\n0.159288 0.159288 0.322757 Sn\n0.790607 0.209393 0.000000 Bi\n0.290607 0.709393 0.500000 Bi\n0.709393 0.290607 0.500000 Bi\n0.209393 0.790607 0.000000 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Bi"
],
"chemical_system": "Bi-Sn",
"density": 8.993578913030884,
"density_atomic": 0.03305595657923243,
"volume": 242.0138706567046,
"volume_molar": 18.21801993708886,
"formula_full": "Sn4 Bi4",
"formula_reduced": "SnBi",
"formula_anonymous": "AB",
"energy": -31.11701022,
"energy_per_atom": -3.8896262775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.11701022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.062000Z",
"spacegroup": 64
},
{
"id": "mp-1197894",
"created_at": "2022-09-04T14:39:11.664034Z",
"structure_string": "Rb8 Bi4 Mo4 P4 O32\n1.0\n-3.590365 6.344975 10.381024\n3.590365 -6.344975 10.381024\n3.590365 6.344975 -10.381024\nRb Bi Mo P O\n8 4 4 4 32\ndirect\n0.240079 0.622537 0.547796 Rb\n0.259921 0.807718 0.382458 Rb\n0.925259 0.877463 0.117542 Rb\n0.574741 0.692282 0.952204 Rb\n0.759921 0.377463 0.452204 Rb\n0.740079 0.192282 0.617542 Rb\n0.074741 0.122537 0.882458 Rb\n0.425259 0.307718 0.047796 Rb\n0.167105 0.750000 0.917105 Bi\n0.332895 0.250000 0.582895 Bi\n0.832895 0.250000 0.082895 Bi\n0.667105 0.750000 0.417105 Bi\n0.086742 0.336742 0.750000 Mo\n0.413258 0.163258 0.250000 Mo\n0.913258 0.663258 0.250000 Mo\n0.586742 0.836742 0.750000 Mo\n0.927229 0.750000 0.677229 P\n0.572771 0.250000 0.822771 P\n0.072771 0.250000 0.322771 P\n0.427229 0.750000 0.177229 P\n0.941741 0.717234 0.777047 O\n0.558259 0.335305 0.775492 O\n0.059813 0.782766 0.724508 O\n0.440187 0.164695 0.722953 O\n0.058259 0.282766 0.222953 O\n0.441741 0.664695 0.224508 O\n0.940187 0.217234 0.275492 O\n0.559813 0.835305 0.277047 O\n0.101896 0.587017 0.917471 O\n0.398104 0.315575 0.485121 O\n0.330454 0.912983 0.014879 O\n0.169546 0.184425 0.582529 O\n0.898104 0.412983 0.082529 O\n0.601896 0.684425 0.514879 O\n0.669546 0.087017 0.985121 O\n0.830454 0.815575 0.417471 O\n0.360384 0.591787 0.931982 O\n0.139616 0.071598 0.231403 O\n0.340196 0.908213 0.268597 O\n0.159804 0.428402 0.568018 O\n0.639616 0.408213 0.068018 O\n0.860384 0.928402 0.768597 O\n0.659804 0.091787 0.731403 O\n0.840196 0.571598 0.431982 O\n0.927571 0.225191 0.577455 O\n0.572429 0.149884 0.297620 O\n0.352264 0.274809 0.202380 O\n0.147736 0.350116 0.922545 O\n0.072429 0.774809 0.422545 O\n0.427571 0.850116 0.702380 O\n0.647736 0.725191 0.797620 O\n0.852264 0.649884 0.077455 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Rb",
"Bi",
"Mo",
"P",
"O"
],
"chemical_system": "Bi-Mo-O-P-Rb",
"density": 4.45753108893869,
"density_atomic": 0.05497112693817482,
"volume": 945.9511364663053,
"volume_molar": 10.955097876696268,
"formula_full": "Rb8 Bi4 Mo4 P4 O32",
"formula_reduced": "Rb2BiMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -367.62435081,
"energy_per_atom": -7.069699054038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.83235081,
"band_gap": 3.523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002779,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.604000Z",
"spacegroup": 73
},
{
"id": "mp-1344789",
"created_at": "2022-09-04T14:39:11.671698Z",
"structure_string": "Li2 Al2 Si6 O16\n1.0\n7.130415 0.000000 0.000000\n-0.932302 7.277744 0.000000\n-2.607980 -3.679992 6.123122\nLi Al Si O\n2 2 6 16\ndirect\n0.849639 0.970559 0.751344 Li\n0.150361 0.029441 0.248656 Li\n0.799625 0.309830 0.837972 Al\n0.200375 0.690170 0.162028 Al\n0.627757 0.763033 0.450314 Si\n0.372243 0.236967 0.549686 Si\n0.755530 0.644488 0.172860 Si\n0.244470 0.355512 0.827140 Si\n0.709205 0.205965 0.221142 Si\n0.290795 0.794035 0.778858 Si\n0.727403 0.984054 0.446667 O\n0.272597 0.015946 0.553333 O\n0.629846 0.189608 0.687688 O\n0.370154 0.810392 0.312312 O\n0.053673 0.243667 0.884625 O\n0.946327 0.756333 0.115375 O\n0.726918 0.699222 0.333998 O\n0.273082 0.300778 0.666002 O\n0.839414 0.174677 0.112637 O\n0.160586 0.825323 0.887363 O\n0.798201 0.384249 0.292296 O\n0.201799 0.615751 0.707704 O\n0.541686 0.733338 0.944083 O\n0.458314 0.266662 0.055917 O\n0.711085 0.580719 0.704093 O\n0.288915 0.419281 0.295907 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.572984688871344,
"density_atomic": 0.08182553496311111,
"volume": 317.74922109243056,
"volume_molar": 7.359732829996069,
"formula_full": "Li2 Al2 Si6 O16",
"formula_reduced": "LiAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -87.07918786,
"energy_per_atom": -3.349199533076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.08718786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0303286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.822000Z",
"spacegroup": 2
},
{
"id": "mp-849625",
"created_at": "2022-09-04T14:39:11.673189Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.181608 8.318919 0.000000\n-3.181608 8.318919 0.000000\n0.000000 0.035799 14.283742\nLi Mn B O\n10 12 12 36\ndirect\n0.394938 0.394938 0.009192 Li\n0.420251 0.420251 0.640745 Li\n0.920612 0.920612 0.640324 Li\n0.933849 0.933849 0.350887 Li\n0.433892 0.433892 0.350128 Li\n0.644503 0.644503 0.508809 Li\n0.670248 0.670248 0.140899 Li\n0.170613 0.170613 0.140100 Li\n0.683473 0.683473 0.851284 Li\n0.184243 0.184243 0.849615 Li\n0.065412 0.560439 0.494283 Mn\n0.560439 0.065412 0.494283 Mn\n0.087795 0.591666 0.181868 Mn\n0.591666 0.087795 0.181868 Mn\n0.600326 0.094002 0.824634 Mn\n0.094002 0.600326 0.824634 Mn\n0.310817 0.815194 0.994261 Mn\n0.815194 0.310817 0.994261 Mn\n0.337750 0.842046 0.681825 Mn\n0.842046 0.337750 0.681825 Mn\n0.343901 0.850518 0.324609 Mn\n0.850518 0.343901 0.324609 Mn\n0.001536 0.494155 0.000220 B\n0.494155 0.001536 0.000220 B\n0.750199 0.750199 0.667404 B\n0.253396 0.253396 0.669395 B\n0.750419 0.750419 0.332939 B\n0.251163 0.251163 0.329972 B\n0.251917 0.743688 0.500141 B\n0.743688 0.251917 0.500141 B\n0.500779 0.500779 0.833177 B\n0.000742 0.000742 0.829785 B\n0.501286 0.501286 0.168657 B\n0.002109 0.002109 0.168083 B\n0.266140 0.266140 0.573977 O\n0.755846 0.755846 0.570099 O\n0.261960 0.261960 0.233014 O\n0.759852 0.759852 0.236380 O\n0.817749 0.817749 0.391412 O\n0.318306 0.318306 0.389231 O\n0.819033 0.819033 0.721608 O\n0.320163 0.320163 0.728164 O\n0.089608 0.554057 0.041562 O\n0.554057 0.089608 0.041562 O\n0.924507 0.924507 0.867052 O\n0.424614 0.424614 0.874132 O\n0.925597 0.925597 0.207368 O\n0.425711 0.425711 0.209590 O\n0.175213 0.680020 0.554708 O\n0.680020 0.175213 0.554708 O\n0.740465 0.241439 0.402256 O\n0.241439 0.740465 0.402256 O\n0.014606 0.014606 0.072748 O\n0.507232 0.507232 0.071238 O\n0.510016 0.510016 0.736785 O\n0.011809 0.011809 0.732672 O\n0.568194 0.568194 0.891834 O\n0.067911 0.067911 0.888879 O\n0.569998 0.569998 0.223519 O\n0.069065 0.069065 0.226203 O\n0.340132 0.803301 0.541543 O\n0.803301 0.340132 0.541543 O\n0.673934 0.673934 0.373193 O\n0.175154 0.175154 0.367820 O\n0.674749 0.674749 0.709186 O\n0.176733 0.176733 0.707843 O\n0.925204 0.430167 0.054875 O\n0.430167 0.925204 0.054875 O\n0.491076 0.990740 0.902381 O\n0.990740 0.491076 0.902381 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1501180820066486,
"density_atomic": 0.09257899917796175,
"volume": 756.1110038081224,
"volume_molar": 6.50486699302487,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.5345877100001,
"energy_per_atom": -8.007636967285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.78658771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.971000Z",
"spacegroup": 8
},
{
"id": "mp-542164",
"created_at": "2022-09-04T14:39:11.673670Z",
"structure_string": "Cs2 Tb4 Ag6 Se10\n1.0\n2.164788 -7.829848 0.000000\n2.164788 7.829848 0.000000\n0.000000 0.000000 17.637853\nCs Tb Ag Se\n2 4 6 10\ndirect\n0.561678 0.438322 0.750000 Cs\n0.438322 0.561678 0.250000 Cs\n0.692777 0.307223 0.404925 Tb\n0.307223 0.692777 0.595075 Tb\n0.307223 0.692777 0.904925 Tb\n0.692777 0.307223 0.095075 Tb\n0.843570 0.156430 0.750000 Ag\n0.156430 0.843570 0.250000 Ag\n0.917104 0.082896 0.458283 Ag\n0.082896 0.917104 0.541717 Ag\n0.082896 0.917104 0.958283 Ag\n0.917104 0.082896 0.041717 Ag\n0.930700 0.069300 0.884184 Se\n0.069300 0.930700 0.115816 Se\n0.069300 0.930700 0.384184 Se\n0.930700 0.069300 0.615816 Se\n0.247430 0.752569 0.750000 Se\n0.752570 0.247430 0.250000 Se\n0.681601 0.318399 0.930415 Se\n0.318399 0.681601 0.069585 Se\n0.318399 0.681601 0.430415 Se\n0.681601 0.318399 0.569585 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Tb",
"Ag",
"Se"
],
"chemical_system": "Ag-Cs-Se-Tb",
"density": 6.493949448241059,
"density_atomic": 0.03679410669332901,
"volume": 597.9218406731621,
"volume_molar": 16.367134036418527,
"formula_full": "Cs2 Tb4 Ag6 Se10",
"formula_reduced": "CsTb2Ag3Se5",
"formula_anonymous": "AB2C3D5",
"energy": -101.74424471,
"energy_per_atom": -4.624738395909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.02424471,
"band_gap": 1.0943999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.239000Z",
"spacegroup": 63
},
{
"id": "mp-1245886",
"created_at": "2022-09-04T14:39:17.018306Z",
"structure_string": "Na2 Cr1 N2\n1.0\n2.972368 0.000101 -0.006621\n-1.486097 2.573995 0.000000\n-0.024339 -0.014052 8.801390\nNa Cr N\n2 1 2\ndirect\n0.672810 0.336405 0.305028 Na\n0.327190 0.663595 0.694972 Na\n0.000000 0.000000 0.000000 Cr\n0.664337 0.332169 0.879793 N\n0.335663 0.667831 0.120207 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Cr",
"N"
],
"chemical_system": "Cr-N-Na",
"density": 3.1068147943772835,
"density_atomic": 0.07425120561002606,
"volume": 67.3389739455605,
"volume_molar": 8.110495594682758,
"formula_full": "Na2 Cr1 N2",
"formula_reduced": "Na2CrN2",
"formula_anonymous": "AB2C2",
"energy": -30.0774517,
"energy_per_atom": -6.01549034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.355451700000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2999506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.858000Z",
"spacegroup": 164
},
{
"id": "mp-1180825",
"created_at": "2022-09-04T14:39:11.653527Z",
"structure_string": "K4 I4 Br8 O4\n1.0\n5.178532 0.000000 0.000000\n0.000000 11.859490 0.000000\n0.000000 0.962233 12.851055\nK I Br O\n4 4 8 4\ndirect\n0.500000 0.167606 0.704927 K\n0.500000 0.832394 0.295073 K\n0.000000 0.674413 0.756750 K\n0.000000 0.325587 0.243250 K\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.500000 0.481141 0.791075 Br\n0.500000 0.518859 0.208925 Br\n0.000000 0.959175 0.713165 Br\n0.000000 0.040825 0.286835 Br\n0.500000 0.290715 0.425817 Br\n0.500000 0.709285 0.574183 Br\n0.000000 0.773099 0.102667 Br\n0.000000 0.226901 0.897333 Br\n0.000000 0.236276 0.760572 O\n0.000000 0.763724 0.239428 O\n0.500000 0.699858 0.774937 O\n0.500000 0.300142 0.225063 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"I",
"Br",
"O"
],
"chemical_system": "Br-I-K-O",
"density": 2.876620753192866,
"density_atomic": 0.025340695823724703,
"volume": 789.2443103821724,
"volume_molar": 23.764701655752862,
"formula_full": "K4 I4 Br8 O4",
"formula_reduced": "KIBr2O",
"formula_anonymous": "ABCD2",
"energy": -59.20585991,
"energy_per_atom": -2.9602929955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.18585990999999,
"band_gap": 0.4526999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.996382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.197000Z",
"spacegroup": 10
},
{
"id": "mp-541932",
"created_at": "2022-09-04T14:39:11.661028Z",
"structure_string": "H52 S8 N12 O32\n1.0\n5.898981 0.000000 0.000000\n0.000000 10.321466 0.000000\n0.000000 7.187639 15.772524\nH S N O\n52 8 12 32\ndirect\n0.289444 0.733359 0.253788 H\n0.289444 0.266641 0.246212 H\n0.710556 0.266641 0.746212 H\n0.710556 0.733359 0.753788 H\n0.424192 0.141911 0.012582 H\n0.424192 0.858089 0.487418 H\n0.575808 0.858089 0.987418 H\n0.575808 0.141911 0.512582 H\n0.363190 0.149774 0.916017 H\n0.363190 0.850226 0.583983 H\n0.636810 0.850226 0.083983 H\n0.636810 0.149774 0.416017 H\n0.632613 0.190269 0.936029 H\n0.632613 0.809731 0.563971 H\n0.367387 0.809731 0.063971 H\n0.367387 0.190269 0.436029 H\n0.416442 0.302618 0.928367 H\n0.416442 0.697382 0.571633 H\n0.583558 0.697382 0.071633 H\n0.583558 0.302618 0.428367 H\n0.077835 0.641703 0.434110 H\n0.077835 0.358297 0.065890 H\n0.922165 0.358297 0.565890 H\n0.922165 0.641703 0.934110 H\n0.961224 0.673828 0.513582 H\n0.961224 0.326172 0.986418 H\n0.038776 0.326172 0.486418 H\n0.038776 0.673828 0.013582 H\n0.813686 0.713069 0.424265 H\n0.813686 0.286931 0.075735 H\n0.186314 0.286931 0.575735 H\n0.186314 0.713069 0.924265 H\n0.047438 0.812883 0.424454 H\n0.047438 0.187117 0.075546 H\n0.952562 0.187117 0.575546 H\n0.952562 0.812883 0.924454 H\n0.555392 0.081068 0.709328 H\n0.555392 0.918932 0.790672 H\n0.444608 0.918932 0.290672 H\n0.444608 0.081068 0.209328 H\n0.354280 0.964200 0.713199 H\n0.354280 0.035800 0.786801 H\n0.645720 0.035800 0.286801 H\n0.645720 0.964200 0.213199 H\n0.857189 0.522730 0.291677 H\n0.857189 0.477270 0.208323 H\n0.142811 0.477270 0.708323 H\n0.142811 0.522730 0.791677 H\n0.058530 0.586587 0.214126 H\n0.058530 0.413413 0.285874 H\n0.941470 0.413413 0.785874 H\n0.941470 0.586587 0.714126 H\n0.469187 0.593684 0.367234 S\n0.469187 0.406316 0.132766 S\n0.530813 0.406316 0.632766 S\n0.530813 0.593684 0.867234 S\n0.958325 0.104404 0.857154 S\n0.958325 0.895596 0.642846 S\n0.041675 0.895596 0.142846 S\n0.041675 0.104404 0.357154 S\n0.460111 0.195797 0.949005 N\n0.460111 0.804203 0.550995 N\n0.539889 0.804203 0.050995 N\n0.539889 0.195797 0.449005 N\n0.975936 0.710680 0.448937 N\n0.975936 0.289320 0.051063 N\n0.024064 0.289320 0.551063 N\n0.024064 0.710680 0.948937 N\n0.455595 0.000000 0.750000 N\n0.544405 0.000000 0.250000 N\n0.959936 0.500000 0.250000 N\n0.040064 0.500000 0.750000 N\n0.432479 0.663407 0.268478 O\n0.432479 0.336593 0.231522 O\n0.567521 0.336593 0.731522 O\n0.567521 0.663407 0.768478 O\n0.257058 0.521373 0.406580 O\n0.257058 0.478627 0.093420 O\n0.742942 0.478627 0.593420 O\n0.742942 0.521373 0.906580 O\n0.659882 0.494193 0.380136 O\n0.659882 0.505807 0.119864 O\n0.340118 0.505807 0.619864 O\n0.340118 0.494193 0.880136 O\n0.525525 0.709788 0.392774 O\n0.525525 0.290212 0.107226 O\n0.474475 0.290212 0.607226 O\n0.474475 0.709788 0.892774 O\n0.907059 0.177449 0.763432 O\n0.907059 0.822551 0.736568 O\n0.092941 0.822551 0.236568 O\n0.092941 0.177449 0.263432 O\n0.912630 0.207703 0.895377 O\n0.912630 0.792297 0.604623 O\n0.087370 0.792297 0.104623 O\n0.087370 0.207703 0.395377 O\n0.809245 0.977009 0.895965 O\n0.809245 0.022991 0.604035 O\n0.190755 0.022991 0.104035 O\n0.190755 0.977009 0.395965 O\n0.201444 0.061180 0.868161 O\n0.201444 0.938820 0.631839 O\n0.798556 0.938820 0.131839 O\n0.798556 0.061180 0.368161 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.710106701441801,
"density_atomic": 0.10829633484996386,
"volume": 960.3279754950516,
"volume_molar": 5.560798311727915,
"formula_full": "H52 S8 N12 O32",
"formula_reduced": "H13S2N3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -588.13434771,
"energy_per_atom": -5.65513795875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.81834771,
"band_gap": 5.031700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.546000Z",
"spacegroup": 13
},
{
"id": "mp-15950",
"created_at": "2022-09-04T14:40:11.702912Z",
"structure_string": "Li3 Si18 Ni18\n1.0\n4.221024 -7.311027 0.000000\n4.221024 7.311027 0.000000\n0.000000 0.000000 7.586270\nLi Si Ni\n3 18 18\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.156192 Si\n0.333333 0.666667 0.656551 Si\n0.666667 0.333333 0.656551 Si\n0.666667 0.333333 0.343449 Si\n0.333333 0.666667 0.343449 Si\n0.669793 0.000000 0.500000 Si\n0.669793 0.669793 0.500000 Si\n0.000000 0.330207 0.500000 Si\n0.000000 0.669793 0.500000 Si\n0.330207 0.330207 0.500000 Si\n0.330207 0.000000 0.500000 Si\n0.662833 0.000000 0.000000 Si\n0.662833 0.662833 0.000000 Si\n0.000000 0.337167 0.000000 Si\n0.000000 0.662833 0.000000 Si\n0.337167 0.337167 0.000000 Si\n0.000000 0.000000 0.843808 Si\n0.337167 0.000000 0.000000 Si\n0.000000 0.500000 0.744580 Ni\n0.500000 0.000000 0.744580 Ni\n0.000000 0.500000 0.255420 Ni\n0.500000 0.500000 0.255420 Ni\n0.500000 0.000000 0.255420 Ni\n0.166790 0.833210 0.752324 Ni\n0.166790 0.333581 0.752324 Ni\n0.666419 0.833210 0.752324 Ni\n0.333581 0.166790 0.752324 Ni\n0.833210 0.666419 0.247676 Ni\n0.833210 0.166790 0.752324 Ni\n0.833210 0.666419 0.752324 Ni\n0.166790 0.833210 0.247676 Ni\n0.666419 0.833210 0.247676 Ni\n0.333581 0.166790 0.247676 Ni\n0.833210 0.166790 0.247676 Ni\n0.166790 0.333581 0.247676 Ni\n0.500000 0.500000 0.744580 Ni\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Si",
"Ni"
],
"chemical_system": "Li-Ni-Si",
"density": 5.613484035850478,
"density_atomic": 0.08329330726845756,
"volume": 468.2248943999965,
"volume_molar": 7.2300415933664475,
"formula_full": "Li3 Si18 Ni18",
"formula_reduced": "Li(SiNi)6",
"formula_anonymous": "AB6C6",
"energy": -224.88198384,
"energy_per_atom": -5.766204713846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.15998384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.872000Z",
"spacegroup": 191
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}