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=-decomposes_to&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=64",
"results": [
{
"id": "mp-773024",
"created_at": "2022-09-04T14:40:25.263657Z",
"structure_string": "Li4 Ca8 Nb12 O40\n1.0\n5.555017 0.000000 0.000000\n0.000000 5.539066 0.000000\n0.000000 0.215396 27.479269\nLi Ca Nb O\n4 8 12 40\ndirect\n0.005099 0.250905 0.749140 Li\n0.505236 0.249409 0.760486 Li\n0.494764 0.249409 0.260486 Li\n0.994901 0.250905 0.249140 Li\n0.240278 0.989893 0.584325 Ca\n0.759722 0.989893 0.084325 Ca\n0.767764 0.514163 0.580710 Ca\n0.267111 0.483703 0.920281 Ca\n0.232236 0.514163 0.080710 Ca\n0.732889 0.483703 0.420281 Ca\n0.739504 0.011487 0.916482 Ca\n0.260496 0.011487 0.416482 Ca\n0.248215 0.993652 0.843991 Nb\n0.749668 0.999694 0.500064 Nb\n0.751785 0.993652 0.343991 Nb\n0.250332 0.999694 0.000064 Nb\n0.760796 0.503015 0.843985 Nb\n0.239204 0.503015 0.343985 Nb\n0.249930 0.499565 0.500042 Nb\n0.258940 0.496988 0.656597 Nb\n0.750070 0.499565 0.000042 Nb\n0.741060 0.496988 0.156597 Nb\n0.751903 0.005779 0.656741 Nb\n0.248097 0.005779 0.156741 Nb\n0.213355 0.002864 0.779007 O\n0.786645 0.002864 0.279007 O\n0.812965 0.952502 0.569807 O\n0.187035 0.952502 0.069807 O\n0.940181 0.810843 0.983169 O\n0.059819 0.810843 0.483169 O\n0.505319 0.752960 0.640506 O\n0.505825 0.748001 0.860369 O\n0.005180 0.751274 0.653636 O\n0.006507 0.745849 0.868542 O\n0.494681 0.752960 0.140506 O\n0.494175 0.748001 0.360369 O\n0.994820 0.751274 0.153636 O\n0.993493 0.745849 0.368542 O\n0.567898 0.682457 0.499781 O\n0.432102 0.682457 0.999781 O\n0.204516 0.561435 0.569742 O\n0.795484 0.561435 0.069742 O\n0.795779 0.496230 0.779007 O\n0.204221 0.496230 0.279007 O\n0.280390 0.430379 0.720749 O\n0.719610 0.430379 0.220749 O\n0.700415 0.436093 0.930075 O\n0.299585 0.436093 0.430075 O\n0.932729 0.317990 0.499838 O\n0.067271 0.317990 0.999838 O\n0.506649 0.253562 0.630911 O\n0.504917 0.248134 0.844369 O\n0.005989 0.252291 0.638026 O\n0.004916 0.246765 0.862926 O\n0.493351 0.253562 0.130911 O\n0.495083 0.248134 0.344369 O\n0.994011 0.252291 0.138026 O\n0.995084 0.246765 0.362926 O\n0.439002 0.188222 0.516509 O\n0.560998 0.188222 0.016509 O\n0.315784 0.052106 0.930091 O\n0.684216 0.052106 0.430091 O\n0.730949 0.069799 0.720770 O\n0.269051 0.069799 0.220770 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Li-Nb-O",
"density": 4.130579050097572,
"density_atomic": 0.0756925029056029,
"volume": 845.526274640637,
"volume_molar": 7.956059753381772,
"formula_full": "Li4 Ca8 Nb12 O40",
"formula_reduced": "LiCa2Nb3O10",
"formula_anonymous": "AB2C3D10",
"energy": -544.33119972,
"energy_per_atom": -8.505174995625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.85119972,
"band_gap": 1.8316,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.021946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.639000Z",
"spacegroup": 7
},
{
"id": "mp-773463",
"created_at": "2022-09-04T14:40:25.284060Z",
"structure_string": "K4 Co2 P2 C2 O14\n1.0\n6.961933 0.000000 0.000000\n0.000000 5.536446 0.000000\n0.000000 0.099049 9.506460\nK Co P C O\n4 2 2 2 14\ndirect\n0.479448 0.243368 0.754723 K\n0.020552 0.243368 0.754723 K\n0.520552 0.756632 0.245277 K\n0.979448 0.756632 0.245277 K\n0.750000 0.769429 0.636701 Co\n0.250000 0.230571 0.363299 Co\n0.250000 0.722188 0.567812 P\n0.750000 0.277812 0.432188 P\n0.750000 0.727673 0.900736 C\n0.250000 0.272327 0.099264 C\n0.250000 0.282507 0.967490 O\n0.750000 0.932187 0.828233 O\n0.750000 0.540079 0.818274 O\n0.066760 0.755657 0.656632 O\n0.433240 0.755657 0.656632 O\n0.750000 0.108428 0.563678 O\n0.250000 0.451462 0.512194 O\n0.750000 0.548538 0.487806 O\n0.250000 0.891572 0.436322 O\n0.566760 0.244343 0.343368 O\n0.933240 0.244343 0.343368 O\n0.250000 0.459921 0.181726 O\n0.250000 0.067813 0.171767 O\n0.750000 0.717493 0.032510 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-K-O-P",
"density": 2.6475603573026167,
"density_atomic": 0.06549852330944766,
"volume": 366.42047465119236,
"volume_molar": 9.194315315397885,
"formula_full": "K4 Co2 P2 C2 O14",
"formula_reduced": "K2CoPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -167.75345271,
"energy_per_atom": -6.9897271962500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.85945271,
"band_gap": 0.9361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7512846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.008000Z",
"spacegroup": 11
},
{
"id": "mp-1187964",
"created_at": "2022-09-04T14:40:25.381349Z",
"structure_string": "Yb3 Mo1\n1.0\n0.000000 3.780692 3.780692\n3.780692 0.000000 3.780692\n3.780692 3.780692 0.000000\nYb Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Mo"
],
"chemical_system": "Mo-Yb",
"density": 9.449801604502257,
"density_atomic": 0.037009745674277394,
"volume": 108.07964029809828,
"volume_molar": 16.271770179132908,
"formula_full": "Yb3 Mo1",
"formula_reduced": "Yb3Mo",
"formula_anonymous": "AB3",
"energy": -13.13788914,
"energy_per_atom": -3.284472285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.13788914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0697723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.967000Z",
"spacegroup": 225
},
{
"id": "mp-1186440",
"created_at": "2022-09-04T14:40:25.381913Z",
"structure_string": "Pm3\n1.0\n9.015905 -1.834278 0.000000\n9.015905 1.834278 0.000000\n8.642723 0.000000 3.155070\nPm\n3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.777226 0.777226 0.777226 Pm\n0.222774 0.222774 0.222774 Pm\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Pm"
],
"chemical_system": "Pm",
"density": 6.921892901449633,
"density_atomic": 0.028748009236261935,
"volume": 104.35505204359973,
"volume_molar": 20.94802708078944,
"formula_full": "Pm3",
"formula_reduced": "Pm",
"formula_anonymous": "A",
"energy": -14.243748019999998,
"energy_per_atom": -4.747916006666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.243748019999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0403655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.057000Z",
"spacegroup": 166
},
{
"id": "mp-1218393",
"created_at": "2022-09-04T14:40:25.273023Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.429536 0.000000 0.000000\n0.000000 5.467739 0.000000\n0.000000 0.000000 7.682993\nSr Ca Mn O\n2 2 4 12\ndirect\n0.011549 0.245891 0.500000 Sr\n0.511549 0.754109 0.500000 Sr\n0.994227 0.249500 0.000000 Ca\n0.494227 0.750500 0.000000 Ca\n0.501332 0.250409 0.754309 Mn\n0.001332 0.749591 0.245691 Mn\n0.501332 0.250409 0.245691 Mn\n0.001332 0.749591 0.754309 Mn\n0.229417 0.480719 0.785246 O\n0.729417 0.519281 0.214754 O\n0.768844 0.020026 0.267414 O\n0.268844 0.979974 0.732586 O\n0.768844 0.020026 0.732586 O\n0.268844 0.979974 0.267414 O\n0.229417 0.480719 0.214754 O\n0.729417 0.519281 0.785246 O\n0.497950 0.187991 0.000000 O\n0.997950 0.812009 0.000000 O\n0.497090 0.291779 0.500000 O\n0.997090 0.708221 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.8569740819566976,
"density_atomic": 0.08768575901100534,
"volume": 228.08720852253583,
"volume_molar": 6.867866376390912,
"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -152.57248334,
"energy_per_atom": -7.628624167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.65648334,
"band_gap": 0.5614999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0063487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.412000Z",
"spacegroup": 26
},
{
"id": "mp-1027286",
"created_at": "2022-09-04T14:40:25.275458Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652886 -2.862883 0.000000\n1.652886 2.862883 0.000000\n0.000000 0.000000 37.617550\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332572 Te\n0.333333 0.666667 0.230989 Te\n0.333333 0.666667 0.093909 Mo\n0.666667 0.333333 0.281788 Mo\n0.333333 0.666667 0.469686 W\n0.666667 0.333333 0.657537 W\n0.333333 0.666667 0.702386 Se\n0.333333 0.666667 0.612697 Se\n0.666667 0.333333 0.053277 S\n0.666667 0.333333 0.428930 S\n0.666667 0.333333 0.134550 S\n0.666667 0.333333 0.510427 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.1350626326628594,
"density_atomic": 0.0337065453114596,
"volume": 356.0139399964025,
"volume_molar": 17.866383826504418,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.14331693999999,
"energy_per_atom": -7.345276411666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.34331694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.666000Z",
"spacegroup": 156
},
{
"id": "mp-1219683",
"created_at": "2022-09-04T14:40:25.278592Z",
"structure_string": "Rb6 Ti8 Tl2 P8 O40\n1.0\n10.688237 0.000000 0.000000\n0.000000 6.575444 0.000000\n0.000000 0.022099 13.125163\nRb Ti Tl P O\n6 8 2 8 40\ndirect\n0.424846 0.695237 0.894378 Rb\n0.924846 0.304763 0.105622 Rb\n0.674308 0.282912 0.883184 Rb\n0.174308 0.717088 0.116816 Rb\n0.173548 0.784224 0.616140 Rb\n0.673548 0.215776 0.383860 Rb\n0.997790 0.998629 0.871282 Ti\n0.497790 0.001371 0.128718 Ti\n0.497941 0.498151 0.629136 Ti\n0.997941 0.501849 0.370864 Ti\n0.746187 0.765459 0.746889 Ti\n0.246187 0.234541 0.253111 Ti\n0.246269 0.264676 0.752973 Ti\n0.746269 0.735324 0.247027 Ti\n0.924847 0.199206 0.604921 Tl\n0.424847 0.800794 0.395079 Tl\n0.487871 0.002381 0.680228 P\n0.987871 0.997619 0.319772 P\n0.987938 0.501809 0.819617 P\n0.487938 0.498191 0.180383 P\n0.740918 0.834619 0.999633 P\n0.240918 0.165381 0.000367 P\n0.240694 0.335001 0.500030 P\n0.740694 0.664999 0.499970 P\n0.852191 0.979754 0.986075 O\n0.352191 0.020246 0.013925 O\n0.352302 0.481156 0.513048 O\n0.852302 0.518844 0.486952 O\n0.762083 0.695954 0.095117 O\n0.262083 0.304046 0.904883 O\n0.261471 0.197120 0.404656 O\n0.761471 0.802880 0.595344 O\n0.516645 0.191964 0.614040 O\n0.016645 0.808036 0.385960 O\n0.016638 0.691172 0.885850 O\n0.516638 0.308828 0.114150 O\n0.373025 0.044467 0.750994 O\n0.873025 0.955533 0.249006 O\n0.873024 0.544508 0.748736 O\n0.373024 0.455492 0.251264 O\n0.611863 0.548461 0.722982 O\n0.111863 0.451539 0.277018 O\n0.112328 0.048705 0.777436 O\n0.612328 0.951295 0.222564 O\n0.358567 0.459787 0.720652 O\n0.858567 0.540213 0.279348 O\n0.858374 0.960533 0.779078 O\n0.358374 0.039467 0.220922 O\n0.601079 0.957820 0.751339 O\n0.101079 0.042180 0.248661 O\n0.101352 0.458142 0.748572 O\n0.601352 0.541858 0.251428 O\n0.618254 0.961081 0.014325 O\n0.118254 0.038919 0.985675 O\n0.117929 0.461191 0.485778 O\n0.617929 0.538809 0.514222 O\n0.457580 0.812673 0.614810 O\n0.957580 0.187327 0.385190 O\n0.957566 0.312705 0.885390 O\n0.457566 0.687295 0.114610 O\n0.719375 0.703024 0.902480 O\n0.219375 0.296976 0.097520 O\n0.220277 0.203911 0.597504 O\n0.720277 0.796089 0.402496 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Rb",
"Ti",
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Tl",
"density": 3.9464659748246085,
"density_atomic": 0.06938156787398947,
"volume": 922.4351936848205,
"volume_molar": 8.67974152866852,
"formula_full": "Rb6 Ti8 Tl2 P8 O40",
"formula_reduced": "Rb3Ti4Tl(PO5)4",
"formula_anonymous": "AB3C4D4E20",
"energy": -505.44281155,
"energy_per_atom": -7.89754393046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.96281155,
"band_gap": 2.9971,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.087000Z",
"spacegroup": 4
},
{
"id": "mp-685149",
"created_at": "2022-09-04T14:40:25.280109Z",
"structure_string": "K5 Sb4\n1.0\n6.555164 0.000000 0.000000\n-0.742741 6.846831 0.000000\n-0.006389 -0.228245 8.473393\nK Sb\n5 4\ndirect\n0.735404 0.292302 0.977258 K\n0.709071 0.977771 0.359212 K\n0.000000 0.500000 0.500000 K\n0.290929 0.022229 0.640788 K\n0.264596 0.707698 0.022742 K\n0.516752 0.475574 0.333849 Sb\n0.779563 0.821194 0.786098 Sb\n0.220437 0.178806 0.213902 Sb\n0.483248 0.524426 0.666151 Sb\n",
"nsites": 9,
"nelements": 2,
"elements": [
"K",
"Sb"
],
"chemical_system": "K-Sb",
"density": 2.980171640006947,
"density_atomic": 0.023665298671424816,
"volume": 380.30367268794487,
"volume_molar": 25.44713609413079,
"formula_full": "K5 Sb4",
"formula_reduced": "K5Sb4",
"formula_anonymous": "A4B5",
"energy": -26.24887806,
"energy_per_atom": -2.9165420066666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.48087806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.321000Z",
"spacegroup": 2
},
{
"id": "mp-1023157",
"created_at": "2022-09-04T14:40:25.284687Z",
"structure_string": "Mg12 Mn2 Fe2\n1.0\n4.855553 0.000000 0.000000\n0.000000 6.036490 0.000000\n0.000000 0.000000 10.503495\nMg Mn Fe\n12 2 2\ndirect\n0.500000 0.249933 0.417205 Mg\n0.500000 0.750067 0.417205 Mg\n0.000000 0.746396 0.089033 Mg\n0.000000 0.253604 0.089033 Mg\n0.000000 0.000000 0.327934 Mg\n0.000000 0.500000 0.325908 Mg\n0.500000 0.749933 0.917205 Mg\n0.500000 0.250067 0.917205 Mg\n0.000000 0.246396 0.589033 Mg\n0.000000 0.753604 0.589033 Mg\n0.000000 0.500000 0.827934 Mg\n0.000000 0.000000 0.825908 Mg\n0.500000 0.000000 0.166048 Mn\n0.500000 0.500000 0.666048 Mn\n0.500000 0.500000 0.167630 Fe\n0.500000 0.000000 0.667630 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Fe"
],
"chemical_system": "Fe-Mg-Mn",
"density": 2.768221298185591,
"density_atomic": 0.051971226383333936,
"volume": 307.86266004165066,
"volume_molar": 11.587451709492798,
"formula_full": "Mg12 Mn2 Fe2",
"formula_reduced": "Mg6MnFe",
"formula_anonymous": "ABC6",
"energy": -50.8088547,
"energy_per_atom": -3.17555341875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.8088547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1996417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.886000Z",
"spacegroup": 38
},
{
"id": "mp-9007",
"created_at": "2022-09-04T14:40:25.297353Z",
"structure_string": "Na12 P8 W2\n1.0\n4.585475 -7.942275 0.000000\n4.585475 7.942275 0.000000\n0.000000 0.000000 7.192474\nNa P W\n12 8 2\ndirect\n0.147848 0.295697 0.285180 Na\n0.852152 0.147848 0.785180 Na\n0.532785 0.467215 0.108043 Na\n0.065570 0.532785 0.608043 Na\n0.467215 0.934430 0.608043 Na\n0.532785 0.065570 0.108043 Na\n0.934430 0.467215 0.108043 Na\n0.467215 0.532785 0.608043 Na\n0.147848 0.852152 0.285180 Na\n0.704303 0.852152 0.285180 Na\n0.852152 0.704303 0.785180 Na\n0.295697 0.147848 0.785180 Na\n0.805678 0.611356 0.393736 P\n0.388644 0.194322 0.393736 P\n0.333333 0.666667 0.318199 P\n0.666667 0.333333 0.818199 P\n0.805678 0.194322 0.393736 P\n0.194322 0.805678 0.893736 P\n0.194322 0.388644 0.893736 P\n0.611356 0.805678 0.893736 P\n0.666667 0.333333 0.495823 W\n0.333333 0.666667 0.995823 W\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"P",
"W"
],
"chemical_system": "Na-P-W",
"density": 2.8252606285607245,
"density_atomic": 0.04199379599794423,
"volume": 523.8869094157859,
"volume_molar": 14.340548685560146,
"formula_full": "Na12 P8 W2",
"formula_reduced": "Na6P4W",
"formula_anonymous": "AB4C6",
"energy": -94.06440028,
"energy_per_atom": -4.275654558181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.06440028,
"band_gap": 1.2626000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.375000Z",
"spacegroup": 186
},
{
"id": "mp-1199026",
"created_at": "2022-09-04T14:40:25.306564Z",
"structure_string": "Tb16 B4 Cl4 O28\n1.0\n8.132768 0.000000 0.000000\n0.000000 8.708441 0.000000\n0.000000 6.393778 10.658211\nTb B Cl O\n16 4 4 28\ndirect\n0.628556 0.799465 0.219386 Tb\n0.871444 0.799465 0.719386 Tb\n0.371444 0.200535 0.780614 Tb\n0.128556 0.200535 0.280614 Tb\n0.616946 0.417966 0.913570 Tb\n0.883054 0.417966 0.413570 Tb\n0.383054 0.582034 0.086430 Tb\n0.116946 0.582034 0.586430 Tb\n0.635782 0.573170 0.580270 Tb\n0.864218 0.573170 0.080270 Tb\n0.364218 0.426830 0.419730 Tb\n0.135782 0.426830 0.919730 Tb\n0.615746 0.184631 0.278525 Tb\n0.884254 0.184631 0.778525 Tb\n0.384254 0.815369 0.721475 Tb\n0.115746 0.815369 0.221475 Tb\n0.872171 0.868725 0.412937 B\n0.627829 0.868725 0.912937 B\n0.127829 0.131275 0.587063 B\n0.372171 0.131275 0.087063 B\n0.863259 0.118144 0.036760 Cl\n0.636741 0.118144 0.536760 Cl\n0.136741 0.881856 0.963240 Cl\n0.363259 0.881856 0.463240 Cl\n0.622863 0.541319 0.403295 O\n0.877137 0.541319 0.903295 O\n0.377137 0.458681 0.596705 O\n0.122863 0.458681 0.096705 O\n0.635695 0.306056 0.777198 O\n0.864305 0.306056 0.277198 O\n0.364305 0.693944 0.222802 O\n0.135695 0.693944 0.722802 O\n0.615507 0.674704 0.720951 O\n0.884493 0.674704 0.220951 O\n0.384493 0.325296 0.279049 O\n0.115507 0.325296 0.779049 O\n0.623861 0.434719 0.091586 O\n0.876139 0.434719 0.591586 O\n0.376139 0.565281 0.908414 O\n0.123861 0.565281 0.408414 O\n0.881234 0.778012 0.542923 O\n0.618766 0.778012 0.042923 O\n0.118766 0.221988 0.457077 O\n0.381234 0.221988 0.957077 O\n0.013932 0.923582 0.343133 O\n0.486068 0.923582 0.843133 O\n0.986068 0.076418 0.656867 O\n0.513932 0.076418 0.156867 O\n0.719680 0.891067 0.358285 O\n0.780320 0.891067 0.858285 O\n0.280320 0.108933 0.641715 O\n0.219680 0.108933 0.141715 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Tb",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-O-Tb",
"density": 6.986268251120434,
"density_atomic": 0.06888746963060315,
"volume": 754.854261287877,
"volume_molar": 8.741997336079644,
"formula_full": "Tb16 B4 Cl4 O28",
"formula_reduced": "Tb4BClO7",
"formula_anonymous": "ABC4D7",
"energy": -440.3107266,
"energy_per_atom": -8.467513973076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.61872660000006,
"band_gap": 4.7323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.612000Z",
"spacegroup": 14
},
{
"id": "mp-706366",
"created_at": "2022-09-04T14:40:25.326124Z",
"structure_string": "K12 H12 S12 N4 O46\n1.0\n3.418924 14.483922 0.000000\n-3.418924 14.483922 0.000000\n0.000000 6.403251 12.568885\nK H S N O\n12 12 12 4 46\ndirect\n0.556784 0.281035 0.593712 K\n0.281035 0.556784 0.093712 K\n0.443216 0.718965 0.406288 K\n0.718965 0.443216 0.906288 K\n0.780500 0.076525 0.262568 K\n0.076525 0.780500 0.762568 K\n0.219500 0.923475 0.737432 K\n0.923475 0.219500 0.237432 K\n0.736317 0.796806 0.885309 K\n0.796806 0.736317 0.385309 K\n0.263683 0.203194 0.114691 K\n0.203194 0.263683 0.614691 K\n0.468112 0.489535 0.309155 H\n0.489535 0.468112 0.809155 H\n0.531888 0.510465 0.690845 H\n0.510465 0.531888 0.190845 H\n0.118663 0.541177 0.706441 H\n0.541177 0.118663 0.206441 H\n0.881337 0.458823 0.293559 H\n0.458823 0.881337 0.793559 H\n0.235541 0.400810 0.806344 H\n0.400810 0.235541 0.306344 H\n0.764459 0.599190 0.193656 H\n0.599190 0.764459 0.693656 H\n0.219796 0.528043 0.403574 S\n0.528043 0.219796 0.903574 S\n0.780204 0.471957 0.596426 S\n0.471957 0.780204 0.096426 S\n0.074807 0.814026 0.476557 S\n0.814026 0.074807 0.976557 S\n0.925193 0.185974 0.523443 S\n0.185974 0.925193 0.023443 S\n0.756132 0.852461 0.609183 S\n0.852461 0.756132 0.109183 S\n0.243868 0.147539 0.390817 S\n0.147539 0.243868 0.890817 S\n0.072001 0.689350 0.497236 N\n0.689350 0.072001 0.997236 N\n0.927999 0.310650 0.502764 N\n0.310650 0.927999 0.002764 N\n0.154406 0.481607 0.437079 O\n0.481607 0.154406 0.937079 O\n0.845594 0.518393 0.562921 O\n0.518393 0.845594 0.062921 O\n0.425319 0.358577 0.423386 O\n0.358577 0.425319 0.923386 O\n0.574681 0.641423 0.576614 O\n0.641423 0.574681 0.076614 O\n0.167835 0.642667 0.297907 O\n0.642667 0.167835 0.797907 O\n0.832165 0.357333 0.702093 O\n0.357333 0.832165 0.202093 O\n0.964441 0.901210 0.576736 O\n0.901210 0.964441 0.076736 O\n0.035559 0.098790 0.423264 O\n0.098790 0.035559 0.923264 O\n0.970540 0.964926 0.383900 O\n0.964926 0.970540 0.883900 O\n0.029460 0.035074 0.616100 O\n0.035074 0.029460 0.116100 O\n0.290778 0.646989 0.464138 O\n0.646989 0.290778 0.964138 O\n0.709222 0.353011 0.535862 O\n0.353011 0.709222 0.035862 O\n0.921065 0.644899 0.663070 O\n0.644899 0.921065 0.163070 O\n0.078935 0.355101 0.336930 O\n0.355101 0.078935 0.836930 O\n0.625500 0.920322 0.566901 O\n0.920322 0.625500 0.066901 O\n0.374500 0.079678 0.433099 O\n0.079678 0.374500 0.933099 O\n0.651222 0.996512 0.666440 O\n0.996512 0.651222 0.166440 O\n0.348778 0.003488 0.333560 O\n0.003488 0.348778 0.833560 O\n0.865738 0.847918 0.492185 O\n0.847918 0.865738 0.992185 O\n0.134262 0.152082 0.507815 O\n0.152082 0.134262 0.007815 O\n0.575806 0.424194 0.250000 O\n0.424194 0.575806 0.750000 O\n0.189438 0.502122 0.749226 O\n0.502122 0.189438 0.249226 O\n0.810562 0.497878 0.250774 O\n0.497878 0.810562 0.750774 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"K",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.2117977735880774,
"density_atomic": 0.06908695930854278,
"volume": 1244.8080051681459,
"volume_molar": 8.716754681741142,
"formula_full": "K12 H12 S12 N4 O46",
"formula_reduced": "K6H6S6N2O23",
"formula_anonymous": "A2B6C6D6E23",
"energy": -514.19769828,
"energy_per_atom": -5.979043003255814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.15169828000006,
"band_gap": 5.0752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.490000Z",
"spacegroup": 15
}
]
}