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=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=106",
"results": [
{
"id": "mp-545825",
"created_at": "2022-09-04T14:39:36.651969Z",
"structure_string": "Na1 I1 O3\n1.0\n1.978150 -4.080920 0.000000\n1.978150 4.080920 0.000000\n0.000000 0.000000 5.992743\nNa I O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"I",
"O"
],
"chemical_system": "I-Na-O",
"density": 3.396294553968841,
"density_atomic": 0.05167697145960889,
"volume": 96.75489601607242,
"volume_molar": 11.653432060559028,
"formula_full": "Na1 I1 O3",
"formula_reduced": "NaIO3",
"formula_anonymous": "ABC3",
"energy": -19.14926935,
"energy_per_atom": -3.82985387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.08826935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.083000Z",
"spacegroup": 65
},
{
"id": "mp-1199687",
"created_at": "2022-09-04T14:39:36.654084Z",
"structure_string": "Si24 As8 H144 C48 O12\n1.0\n0.000000 -0.000000 -9.955664\n-8.837432 -0.000000 -4.977833\n0.000000 34.289102 -4.977833\nSi As H C O\n24 8 144 48 12\ndirect\n0.253138 0.961310 0.408886 Si\n0.623334 0.038690 0.591114 Si\n0.964448 0.538690 0.908886 Si\n0.412024 0.461310 0.091114 Si\n0.258836 0.925530 0.317568 Si\n0.501935 0.074470 0.682432 Si\n0.934367 0.574470 0.817568 Si\n0.326404 0.425530 0.182432 Si\n0.817743 0.165154 0.420259 Si\n0.403156 0.834846 0.579741 Si\n0.732898 0.334846 0.920259 Si\n0.988002 0.665154 0.079741 Si\n0.825531 0.128340 0.328690 Si\n0.282562 0.871660 0.671310 Si\n0.703871 0.371660 0.828690 Si\n0.904221 0.628340 0.171310 Si\n0.037695 0.744298 0.431735 Si\n0.213728 0.255702 0.568265 Si\n0.531993 0.755702 0.931735 Si\n0.219430 0.244298 0.068265 Si\n0.044392 0.706478 0.340222 Si\n0.091092 0.293522 0.659778 Si\n0.500870 0.793522 0.840222 Si\n0.134615 0.206478 0.159778 Si\n0.033334 0.969847 0.449430 As\n0.452612 0.030153 0.550570 As\n0.753181 0.530153 0.949430 As\n0.232764 0.469847 0.050570 As\n0.045501 0.907039 0.299704 As\n0.252244 0.092961 0.700296 As\n0.702539 0.592961 0.799704 As\n0.095205 0.407039 0.200296 As\n0.219894 0.198964 0.435097 H\n0.853956 0.801036 0.564903 H\n0.168858 0.301036 0.935097 H\n0.404992 0.698964 0.064903 H\n0.331947 0.154649 0.388273 H\n0.874869 0.845351 0.611727 H\n0.236597 0.345351 0.888273 H\n0.470220 0.654649 0.111727 H\n0.125976 0.236696 0.392264 H\n0.754936 0.763304 0.607736 H\n0.112672 0.263304 0.892264 H\n0.268240 0.736696 0.107736 H\n0.441962 0.725610 0.441636 H\n0.609208 0.274390 0.558364 H\n0.917572 0.774390 0.941636 H\n0.633598 0.225610 0.058364 H\n0.536292 0.814834 0.412347 H\n0.763473 0.185166 0.587653 H\n0.101126 0.685166 0.912347 H\n0.698639 0.314834 0.087653 H\n0.433470 0.891038 0.458812 H\n0.783319 0.108962 0.541188 H\n0.074508 0.608962 0.958812 H\n0.642282 0.391038 0.041188 H\n0.130943 0.206892 0.320249 H\n0.658084 0.793108 0.679751 H\n0.087834 0.293108 0.820249 H\n0.201192 0.706892 0.179751 H\n0.336343 0.123976 0.309160 H\n0.769479 0.876024 0.690840 H\n0.210319 0.376024 0.809160 H\n0.395503 0.623976 0.190840 H\n0.221452 0.141061 0.272270 H\n0.634783 0.858939 0.727730 H\n0.112513 0.358939 0.772270 H\n0.243722 0.641061 0.227730 H\n0.437289 0.803637 0.257388 H\n0.498314 0.196363 0.742612 H\n0.990926 0.696363 0.757388 H\n0.444677 0.303637 0.242612 H\n0.542970 0.783046 0.296739 H\n0.622755 0.216954 0.703261 H\n0.076016 0.716954 0.796739 H\n0.589709 0.283046 0.203261 H\n0.460014 0.664222 0.293724 H\n0.417961 0.335778 0.706276 H\n0.874236 0.835778 0.793724 H\n0.503738 0.164222 0.206276 H\n0.880055 0.369971 0.432195 H\n0.682222 0.630029 0.567805 H\n0.000027 0.130029 0.932195 H\n0.062250 0.869971 0.067805 H\n0.682248 0.444563 0.424984 H\n0.551794 0.555437 0.575016 H\n0.876811 0.055437 0.924984 H\n0.857232 0.944563 0.075016 H\n0.745587 0.360259 0.470407 H\n0.576252 0.639741 0.529593 H\n0.855846 0.139741 0.970407 H\n0.965994 0.860259 0.029593 H\n0.614850 0.145487 0.468232 H\n0.228569 0.854513 0.531768 H\n0.510337 0.354513 0.968232 H\n0.833082 0.645487 0.031768 H\n0.540968 0.236026 0.424252 H\n0.201246 0.763974 0.575748 H\n0.526994 0.263974 0.924252 H\n0.715221 0.736026 0.075748 H\n0.658082 0.035701 0.425834 H\n0.119617 0.964299 0.574166 H\n0.443783 0.464299 0.925834 H\n0.833916 0.535701 0.074166 H\n0.748920 0.284539 0.268919 H\n0.302378 0.715461 0.731081 H\n0.783459 0.215461 0.768919 H\n0.767839 0.784539 0.231081 H\n0.697504 0.399018 0.310846 H\n0.407368 0.600982 0.689154 H\n0.846522 0.100982 0.810846 H\n0.758350 0.899018 0.189154 H\n0.892232 0.309209 0.287531 H\n0.488972 0.690791 0.712469 H\n0.951441 0.190791 0.787531 H\n0.929763 0.809209 0.212469 H\n0.661443 0.008908 0.352936 H\n0.023288 0.991092 0.647064 H\n0.420351 0.491092 0.852936 H\n0.764380 0.508908 0.147064 H\n0.545558 0.204743 0.342398 H\n0.092699 0.795257 0.657602 H\n0.500301 0.295257 0.842398 H\n0.637956 0.704743 0.157602 H\n0.638093 0.070823 0.303640 H\n0.012556 0.929177 0.696360 H\n0.458916 0.429177 0.803640 H\n0.691732 0.570823 0.196360 H\n0.775157 0.812891 0.469228 H\n0.057276 0.187109 0.530772 H\n0.338048 0.687109 0.969228 H\n0.994385 0.312891 0.030772 H\n0.885521 0.616872 0.457589 H\n0.959982 0.383128 0.542411 H\n0.252393 0.883128 0.957589 H\n0.093110 0.116872 0.042411 H\n0.929165 0.690038 0.496223 H\n0.115426 0.309962 0.503777 H\n0.369203 0.809962 0.996223 H\n0.175388 0.190038 0.003777 H\n0.267924 0.573538 0.465692 H\n0.307154 0.426462 0.534308 H\n0.591463 0.926462 0.965692 H\n0.483616 0.073538 0.034308 H\n0.236643 0.473294 0.430936 H\n0.140872 0.526706 0.569064 H\n0.459937 0.026706 0.930936 H\n0.417579 0.973294 0.069064 H\n0.324895 0.586979 0.415006 H\n0.326880 0.413021 0.584994 H\n0.661874 0.913021 0.915006 H\n0.489900 0.086979 0.084994 H\n0.937786 0.611625 0.294903 H\n0.844314 0.388375 0.705097 H\n0.299411 0.888375 0.794903 H\n0.982689 0.111625 0.205097 H\n0.900755 0.564219 0.344200 H\n0.809173 0.435781 0.655800 H\n0.214974 0.935781 0.844200 H\n0.994955 0.064219 0.155800 H\n0.783702 0.750279 0.326925 H\n0.860907 0.249721 0.673075 H\n0.283982 0.749721 0.826925 H\n0.860627 0.250279 0.173075 H\n0.331003 0.556312 0.342495 H\n0.229810 0.443688 0.657505 H\n0.637315 0.943688 0.842495 H\n0.423498 0.056312 0.157505 H\n0.241836 0.439526 0.348648 H\n0.030009 0.560474 0.651352 H\n0.431362 0.060474 0.848648 H\n0.340484 0.939526 0.151352 H\n0.277760 0.504649 0.301341 H\n0.083750 0.495351 0.698659 H\n0.532409 0.995351 0.801341 H\n0.329101 0.004649 0.198659 H\n0.229518 0.157201 0.405880 C\n0.792599 0.842799 0.594120 C\n0.136719 0.342799 0.905880 C\n0.385398 0.657201 0.094120 C\n0.432318 0.835737 0.432775 C\n0.700831 0.164263 0.567225 C\n0.018055 0.664263 0.932775 C\n0.615093 0.335737 0.067225 C\n0.233891 0.117474 0.303375 C\n0.654740 0.882526 0.696625 C\n0.101365 0.382526 0.803375 C\n0.287266 0.617474 0.196625 C\n0.441479 0.779809 0.288745 C\n0.510033 0.220191 0.711255 C\n0.971288 0.720191 0.788745 C\n0.480224 0.279809 0.211255 C\n0.778889 0.352114 0.438684 C\n0.569687 0.647886 0.561316 C\n0.881003 0.147886 0.938684 C\n0.967573 0.852114 0.061316 C\n0.641951 0.142751 0.436333 C\n0.221034 0.857249 0.563667 C\n0.534701 0.357249 0.936333 C\n0.828283 0.642751 0.063667 C\n0.789394 0.295004 0.295828 C\n0.380225 0.704996 0.704172 C\n0.834397 0.204996 0.795828 C\n0.835222 0.795004 0.204172 C\n0.651339 0.099680 0.332325 C\n0.083344 0.900320 0.667675 C\n0.501019 0.400320 0.832325 C\n0.733664 0.599680 0.167675 C\n0.892562 0.714670 0.466925 C\n0.074156 0.285330 0.533075 C\n0.357232 0.785330 0.966925 C\n0.109487 0.214670 0.033075 C\n0.236059 0.579273 0.436307 C\n0.251639 0.420727 0.563693 C\n0.565332 0.920727 0.936307 C\n0.422366 0.079273 0.063693 C\n0.902723 0.654605 0.324943 C\n0.882271 0.345395 0.675057 C\n0.307327 0.845395 0.824943 C\n0.977666 0.154605 0.175057 C\n0.243237 0.536051 0.332318 C\n0.111605 0.463949 0.667682 C\n0.529287 0.963949 0.832318 C\n0.325555 0.036051 0.167682 C\n0.283130 0.894247 0.364341 O\n0.541718 0.105753 0.635659 O\n0.927377 0.605753 0.864341 O\n0.397471 0.394247 0.135659 O\n0.844770 0.172072 0.371987 O\n0.388829 0.827928 0.628013 O\n0.766842 0.327928 0.871987 O\n0.966757 0.672072 0.128013 O\n0.993525 0.746690 0.387321 O\n0.127537 0.253310 0.612679 O\n0.490216 0.753310 0.887321 O\n0.130847 0.246690 0.112679 O\n",
"nsites": 236,
"nelements": 5,
"elements": [
"Si",
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O-Si",
"density": 1.2038164091160064,
"density_atomic": 0.07822752237154237,
"volume": 3016.841040664892,
"volume_molar": 7.6982378802664675,
"formula_full": "Si24 As8 H144 C48 O12",
"formula_reduced": "Si6As2H36(C4O)3",
"formula_anonymous": "A2B3C6D12E36",
"energy": -1259.34938486,
"energy_per_atom": -5.336226207033898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1251.10538486,
"band_gap": 3.6681,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0096322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.649000Z",
"spacegroup": 43
},
{
"id": "mp-695998",
"created_at": "2022-09-04T14:39:36.692641Z",
"structure_string": "K8 Zn4 H16\n1.0\n5.855624 0.000000 0.000000\n0.000000 7.796656 0.000000\n0.000000 0.000000 10.309511\nK Zn H\n8 4 16\ndirect\n0.250000 0.160758 0.590513 K\n0.250000 0.660758 0.909487 K\n0.750000 0.839242 0.409487 K\n0.750000 0.339242 0.090513 K\n0.250000 0.487918 0.313059 K\n0.250000 0.987918 0.186941 K\n0.750000 0.512082 0.686941 K\n0.750000 0.012082 0.813059 K\n0.250000 0.235166 0.918450 Zn\n0.250000 0.735166 0.581550 Zn\n0.750000 0.764834 0.081550 Zn\n0.750000 0.264834 0.418450 Zn\n0.018457 0.312154 0.845818 H\n0.481543 0.812154 0.654182 H\n0.518457 0.687846 0.154182 H\n0.981543 0.187846 0.345818 H\n0.981543 0.687846 0.154182 H\n0.518457 0.187846 0.345818 H\n0.481543 0.312154 0.845818 H\n0.018457 0.812154 0.654182 H\n0.250000 0.023275 0.913338 H\n0.250000 0.523275 0.586662 H\n0.750000 0.976725 0.086662 H\n0.750000 0.476725 0.413338 H\n0.250000 0.806794 0.428650 H\n0.250000 0.306794 0.071350 H\n0.750000 0.193206 0.571350 H\n0.750000 0.693206 0.928650 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Zn",
"H"
],
"chemical_system": "H-K-Zn",
"density": 2.0834627400272563,
"density_atomic": 0.059489238530794346,
"volume": 470.6733636455259,
"volume_molar": 10.123075885200084,
"formula_full": "K8 Zn4 H16",
"formula_reduced": "K2ZnH4",
"formula_anonymous": "AB2C4",
"energy": -77.51126519,
"energy_per_atom": -2.7682594710714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.64726519,
"band_gap": 4.141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.940000Z",
"spacegroup": 62
},
{
"id": "mp-1077191",
"created_at": "2022-09-04T14:39:39.374847Z",
"structure_string": "Li4 Tl2\n1.0\n2.350411 -5.073710 0.000000\n2.350411 5.073710 0.000000\n0.000000 0.000000 4.863936\nLi Tl\n4 2\ndirect\n0.240937 0.759063 0.750000 Li\n0.759063 0.240937 0.250000 Li\n0.585269 0.414731 0.750000 Li\n0.414731 0.585269 0.250000 Li\n0.902965 0.097035 0.750000 Tl\n0.097035 0.902965 0.250000 Tl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Tl"
],
"chemical_system": "Li-Tl",
"density": 6.248510312478502,
"density_atomic": 0.05172064728804035,
"volume": 116.00782887702593,
"volume_molar": 11.643591245990716,
"formula_full": "Li4 Tl2",
"formula_reduced": "Li2Tl",
"formula_anonymous": "AB2",
"energy": -13.77570558,
"energy_per_atom": -2.29595093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.77570558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.747000Z",
"spacegroup": 63
},
{
"id": "mp-28419",
"created_at": "2022-09-04T14:39:36.524942Z",
"structure_string": "K8 Te4 Se12\n1.0\n6.742079 0.000000 0.000000\n0.000000 10.439280 0.000000\n0.000000 3.499743 12.985287\nK Te Se\n8 4 12\ndirect\n0.251055 0.492522 0.624055 K\n0.751055 0.507478 0.875945 K\n0.748945 0.507478 0.375945 K\n0.248945 0.492522 0.124055 K\n0.756330 0.842698 0.546280 K\n0.256330 0.157302 0.953720 K\n0.243670 0.157302 0.453720 K\n0.743670 0.842698 0.046280 K\n0.787711 0.213152 0.664915 Te\n0.712289 0.213152 0.164915 Te\n0.212289 0.786848 0.335085 Te\n0.287711 0.786848 0.835085 Te\n0.349527 0.162986 0.201346 Se\n0.753546 0.462970 0.634837 Se\n0.849527 0.837014 0.298654 Se\n0.650473 0.837014 0.798654 Se\n0.755871 0.178495 0.986497 Se\n0.253546 0.537030 0.865163 Se\n0.246454 0.537030 0.365163 Se\n0.746454 0.462970 0.134837 Se\n0.744129 0.178495 0.486497 Se\n0.255871 0.821505 0.513503 Se\n0.244129 0.821505 0.013503 Se\n0.150473 0.162986 0.701346 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Te",
"Se"
],
"chemical_system": "K-Se-Te",
"density": 3.217212284340913,
"density_atomic": 0.026260035300439466,
"volume": 913.9363190268962,
"volume_molar": 22.932721495234315,
"formula_full": "K8 Te4 Se12",
"formula_reduced": "K2TeSe3",
"formula_anonymous": "AB2C3",
"energy": -86.19435925,
"energy_per_atom": -3.591431635416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.53035925,
"band_gap": 1.7896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.982000Z",
"spacegroup": 14
},
{
"id": "mp-1197460",
"created_at": "2022-09-04T14:39:36.528884Z",
"structure_string": "Al8 Fe2 Si4 O24\n1.0\n0.000000 0.000000 5.640769\n7.873589 0.000000 0.000000\n-3.936795 8.506110 0.000000\nAl Fe Si O\n8 2 4 24\ndirect\n0.500000 0.673103 0.346205 Al\n0.000000 0.673103 0.346205 Al\n0.500000 0.326897 0.653795 Al\n0.000000 0.326897 0.653795 Al\n0.250000 0.856256 0.171795 Al\n0.750000 0.315539 0.171795 Al\n0.750000 0.143744 0.828205 Al\n0.250000 0.684461 0.828205 Al\n0.250000 0.375976 0.000000 Fe\n0.750000 0.624024 0.000000 Fe\n0.250000 0.965741 0.661989 Si\n0.750000 0.696248 0.661989 Si\n0.750000 0.034259 0.338011 Si\n0.250000 0.303752 0.338011 Si\n0.534574 0.254653 0.000000 O\n0.465426 0.745347 0.000000 O\n0.965426 0.254653 0.000000 O\n0.034574 0.745347 0.000000 O\n0.485694 0.097321 0.677867 O\n0.514306 0.580546 0.677867 O\n0.014306 0.097321 0.677867 O\n0.985694 0.580546 0.677867 O\n0.514306 0.902679 0.322133 O\n0.485694 0.419454 0.322133 O\n0.985694 0.902679 0.322133 O\n0.014306 0.419454 0.322133 O\n0.250000 0.902778 0.806100 O\n0.750000 0.903322 0.806100 O\n0.750000 0.097222 0.193900 O\n0.250000 0.096678 0.193900 O\n0.250000 0.773819 0.493296 O\n0.750000 0.719477 0.493296 O\n0.750000 0.226181 0.506704 O\n0.250000 0.280523 0.506704 O\n0.250000 0.616256 0.193039 O\n0.750000 0.576783 0.193039 O\n0.750000 0.383744 0.806961 O\n0.250000 0.423217 0.806961 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-O-Si",
"density": 3.621309865761931,
"density_atomic": 0.10058692832790046,
"volume": 377.7826863956406,
"volume_molar": 5.987001353067066,
"formula_full": "Al8 Fe2 Si4 O24",
"formula_reduced": "Al4Fe(SiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -300.6045869,
"energy_per_atom": -7.910647023684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.6045869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0068508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.063000Z",
"spacegroup": 63
},
{
"id": "mp-1174934",
"created_at": "2022-09-04T14:39:36.530202Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.820430 0.000000 0.000000\n2.903768 5.155918 0.000000\n1.505650 2.543211 7.149832\nLi Mn Co O\n7 2 3 12\ndirect\n0.501003 0.494051 0.005323 Li\n0.999869 0.502528 0.001499 Li\n0.832115 0.171931 0.328276 Li\n0.337069 0.159246 0.326958 Li\n0.167297 0.831860 0.668373 Li\n0.665004 0.835840 0.672359 Li\n0.501206 0.001877 0.999957 Li\n0.999152 0.000333 0.000512 Mn\n0.172232 0.325835 0.667855 Mn\n0.335313 0.678914 0.325791 Co\n0.821491 0.676926 0.326283 Co\n0.661890 0.326934 0.672299 Co\n0.307240 0.948079 0.831628 O\n0.841063 0.931872 0.839917 O\n0.660798 0.583372 0.187139 O\n0.154909 0.616029 0.154888 O\n0.991952 0.265819 0.512815 O\n0.480769 0.256721 0.510224 O\n0.691143 0.070675 0.162178 O\n0.158346 0.069266 0.163822 O\n0.017086 0.712745 0.498739 O\n0.507435 0.736630 0.497624 O\n0.338342 0.410904 0.811504 O\n0.857276 0.391615 0.834040 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.080499097241913,
"density_atomic": 0.11185472443605406,
"volume": 214.5640259810438,
"volume_molar": 5.383894860375595,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.60509214,
"energy_per_atom": -6.566878839166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.11109214,
"band_gap": 0.7867000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.543000Z",
"spacegroup": 1
},
{
"id": "mp-560920",
"created_at": "2022-09-04T14:39:36.537961Z",
"structure_string": "Si32 O64\n1.0\n9.648296 -11.770574 0.000000\n9.648296 11.770574 0.000000\n0.000000 0.000000 8.608622\nSi O\n32 64\ndirect\n0.756354 0.243646 0.067160 Si\n0.243646 0.756354 0.567160 Si\n0.117828 0.882172 0.435516 Si\n0.585517 0.131075 0.935154 Si\n0.868925 0.414483 0.564846 Si\n0.793044 0.921541 0.063087 Si\n0.585517 0.131075 0.564846 Si\n0.131075 0.585517 0.064846 Si\n0.931250 0.603409 0.436139 Si\n0.414483 0.868925 0.435154 Si\n0.206956 0.078459 0.563087 Si\n0.931250 0.603409 0.063861 Si\n0.868925 0.414483 0.935154 Si\n0.068750 0.396591 0.563861 Si\n0.603409 0.931250 0.936139 Si\n0.078459 0.206956 0.063087 Si\n0.078459 0.206956 0.436913 Si\n0.396591 0.068750 0.063861 Si\n0.117828 0.882172 0.064484 Si\n0.793044 0.921541 0.436913 Si\n0.131075 0.585517 0.435154 Si\n0.068750 0.396591 0.936139 Si\n0.243646 0.756354 0.932840 Si\n0.603409 0.931250 0.563861 Si\n0.882172 0.117828 0.564484 Si\n0.882172 0.117828 0.935516 Si\n0.414483 0.868925 0.064846 Si\n0.396591 0.068750 0.436139 Si\n0.756354 0.243646 0.432840 Si\n0.921541 0.793044 0.936913 Si\n0.206956 0.078459 0.936913 Si\n0.921541 0.793044 0.563087 Si\n0.035824 0.610948 0.488552 O\n0.518482 0.868379 0.477950 O\n0.610948 0.035824 0.511448 O\n0.868379 0.518482 0.977950 O\n0.035824 0.610948 0.011448 O\n0.157562 0.977995 0.514733 O\n0.131621 0.481518 0.022050 O\n0.102516 0.306241 0.514085 O\n0.897484 0.693759 0.014085 O\n0.964176 0.389052 0.511448 O\n0.102516 0.306241 0.985915 O\n0.105036 0.894964 0.250000 O\n0.650211 0.212192 0.027079 O\n0.693759 0.897484 0.514085 O\n0.481518 0.131621 0.522050 O\n0.186137 0.813863 0.037883 O\n0.849789 0.849789 0.000000 O\n0.226623 0.773377 0.750000 O\n0.349789 0.787808 0.527079 O\n0.922414 0.588876 0.250000 O\n0.389052 0.964176 0.488552 O\n0.212192 0.650211 0.972921 O\n0.693759 0.897484 0.985915 O\n0.399141 0.854337 0.250000 O\n0.186137 0.813863 0.462117 O\n0.813863 0.186137 0.962117 O\n0.914863 0.784301 0.750000 O\n0.085137 0.215699 0.250000 O\n0.894964 0.105036 0.750000 O\n0.849789 0.849789 0.500000 O\n0.145663 0.600859 0.250000 O\n0.842438 0.022005 0.014733 O\n0.787808 0.349789 0.027079 O\n0.481518 0.131621 0.977950 O\n0.964176 0.389052 0.988552 O\n0.588876 0.922414 0.750000 O\n0.868379 0.518482 0.522050 O\n0.650211 0.212192 0.472921 O\n0.150211 0.150211 0.000000 O\n0.215699 0.085137 0.750000 O\n0.773377 0.226623 0.250000 O\n0.842438 0.022005 0.485267 O\n0.784301 0.914863 0.250000 O\n0.306241 0.102516 0.014085 O\n0.131621 0.481518 0.477950 O\n0.150211 0.150211 0.500000 O\n0.022005 0.842438 0.985267 O\n0.306241 0.102516 0.485915 O\n0.389052 0.964176 0.011448 O\n0.977995 0.157562 0.485267 O\n0.787808 0.349789 0.472921 O\n0.157562 0.977995 0.985267 O\n0.977995 0.157562 0.014733 O\n0.610948 0.035824 0.988552 O\n0.897484 0.693759 0.485915 O\n0.600859 0.145663 0.750000 O\n0.813863 0.186137 0.537883 O\n0.022005 0.842438 0.514733 O\n0.411124 0.077586 0.250000 O\n0.349789 0.787808 0.972921 O\n0.854337 0.399141 0.750000 O\n0.518482 0.868379 0.022050 O\n0.212192 0.650211 0.527079 O\n0.077586 0.411124 0.750000 O\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6328571288648723,
"density_atomic": 0.04909749539093522,
"volume": 1955.2932229150797,
"volume_molar": 12.265678141113197,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.8151731799999,
"energy_per_atom": -8.362658053958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.84717318,
"band_gap": 5.613300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.541000Z",
"spacegroup": 63
},
{
"id": "mp-17064",
"created_at": "2022-09-04T14:39:36.544281Z",
"structure_string": "Gd4 Sn4 O14\n1.0\n0.000000 5.293773 5.293773\n5.293773 0.000000 5.293773\n5.293773 5.293773 0.000000\nGd Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.625000 0.125000 Gd\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.287991 0.287991 0.712009 O\n0.537991 0.537991 0.962009 O\n0.712009 0.287991 0.712009 O\n0.712009 0.287991 0.287991 O\n0.287991 0.712009 0.712009 O\n0.287991 0.712009 0.287991 O\n0.712009 0.712009 0.287991 O\n0.962009 0.537991 0.537991 O\n0.537991 0.962009 0.962009 O\n0.962009 0.962009 0.537991 O\n0.962009 0.537991 0.962009 O\n0.537991 0.962009 0.537991 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Sn",
"O"
],
"chemical_system": "Gd-O-Sn",
"density": 7.431323338274519,
"density_atomic": 0.07414753905659502,
"volume": 296.70573399891174,
"volume_molar": 8.121834974729838,
"formula_full": "Gd4 Sn4 O14",
"formula_reduced": "Gd2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -207.50830517,
"energy_per_atom": -9.432195689545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.89030517000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.985000Z",
"spacegroup": 227
},
{
"id": "mp-759725",
"created_at": "2022-09-04T14:39:36.545482Z",
"structure_string": "V4 O4 F12\n1.0\n4.914218 0.000000 0.000000\n0.000000 5.650224 0.000000\n0.000000 0.000000 10.071659\nV O F\n4 4 12\ndirect\n0.468683 0.114752 0.740212 V\n0.468683 0.385248 0.240212 V\n0.968683 0.614752 0.759788 V\n0.968683 0.885248 0.259788 V\n0.260904 0.187690 0.184421 O\n0.260904 0.312310 0.684421 O\n0.760904 0.812310 0.815579 O\n0.760904 0.687690 0.315579 O\n0.175245 0.554958 0.900602 F\n0.175245 0.945042 0.400602 F\n0.245264 0.825175 0.689431 F\n0.245264 0.674825 0.189431 F\n0.346866 0.058304 0.902833 F\n0.346866 0.441696 0.402833 F\n0.675245 0.054958 0.599398 F\n0.675245 0.445042 0.099398 F\n0.745264 0.325175 0.810569 F\n0.745264 0.174825 0.310569 F\n0.846866 0.941696 0.097167 F\n0.846866 0.558304 0.597167 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.943647830337035,
"density_atomic": 0.07151693580465719,
"volume": 279.6540396337506,
"volume_molar": 8.420579953885326,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.39035823,
"energy_per_atom": -6.6195179115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.29835823,
"band_gap": 2.7839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.797000Z",
"spacegroup": 33
},
{
"id": "mp-863709",
"created_at": "2022-09-04T14:39:36.548229Z",
"structure_string": "Ir3 Rh1\n1.0\n-1.934391 1.934391 3.867203\n1.934391 -1.934391 3.867203\n1.934391 1.934391 -3.867203\nIr Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ir",
"Rh"
],
"chemical_system": "Ir-Rh",
"density": 19.495266718306937,
"density_atomic": 0.06910580084037732,
"volume": 57.8822609876025,
"volume_molar": 8.714378079359971,
"formula_full": "Ir3 Rh1",
"formula_reduced": "Ir3Rh",
"formula_anonymous": "AB3",
"energy": -33.96372354,
"energy_per_atom": -8.490930885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.96372354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.128000Z",
"spacegroup": 139
},
{
"id": "mp-645700",
"created_at": "2022-09-04T14:39:32.700912Z",
"structure_string": "Ba14 Na11 Li5 N6\n1.0\n0.000000 8.950113 8.950113\n8.950113 0.000000 8.950113\n8.950113 8.950113 0.000000\nBa Na Li N\n14 11 5 6\ndirect\n0.035368 0.035368 0.464632 Ba\n0.647613 0.647613 0.647613 Ba\n0.057161 0.647613 0.647613 Ba\n0.853247 0.853247 0.853247 Ba\n0.440260 0.853247 0.853247 Ba\n0.853247 0.440260 0.853247 Ba\n0.035368 0.464632 0.464632 Ba\n0.464632 0.035368 0.464632 Ba\n0.035368 0.464632 0.035368 Ba\n0.647613 0.057161 0.647613 Ba\n0.853247 0.853247 0.440260 Ba\n0.464632 0.035368 0.035368 Ba\n0.647613 0.647613 0.057161 Ba\n0.464632 0.464632 0.035368 Ba\n0.420310 0.739071 0.420310 Na\n0.760357 0.760357 0.239643 Na\n0.420310 0.420310 0.420310 Na\n0.760357 0.239643 0.239643 Na\n0.239643 0.239643 0.760357 Na\n0.250000 0.250000 0.250000 Na\n0.239643 0.760357 0.760357 Na\n0.739071 0.420310 0.420310 Na\n0.239643 0.760357 0.239643 Na\n0.760357 0.239643 0.760357 Na\n0.420310 0.420310 0.739071 Na\n0.106973 0.106973 0.106973 Li\n0.679080 0.106973 0.106973 Li\n0.106973 0.679080 0.106973 Li\n0.106973 0.106973 0.679080 Li\n0.750000 0.750000 0.750000 Li\n0.895447 0.604553 0.604553 N\n0.604553 0.895447 0.895447 N\n0.604553 0.895447 0.604553 N\n0.895447 0.895447 0.604553 N\n0.604553 0.604553 0.895447 N\n0.895447 0.604553 0.895447 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.656848801757371,
"density_atomic": 0.02510654485045258,
"volume": 1433.8890601806982,
"volume_molar": 23.986338207311874,
"formula_full": "Ba14 Na11 Li5 N6",
"formula_reduced": "Ba14Na11Li5N6",
"formula_anonymous": "A5B6C11D14",
"energy": -110.07820159,
"energy_per_atom": -3.057727821944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.91220159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6154316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.769000Z",
"spacegroup": 216
}
]
}