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=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12162",
"results": [
{
"id": "mp-761898",
"created_at": "2022-09-04T14:42:40.717930Z",
"structure_string": "Sb12 H72 C24 N4\n1.0\n6.837862 0.000000 0.000000\n0.000000 12.407180 0.000000\n0.000000 3.338602 16.997136\nSb H C N\n12 72 24 4\ndirect\n0.382561 0.854734 0.743270 Sb\n0.297792 0.754623 0.949640 Sb\n0.117439 0.854734 0.243270 Sb\n0.202208 0.754623 0.449640 Sb\n0.189281 0.582436 0.809985 Sb\n0.310719 0.582436 0.309985 Sb\n0.689281 0.417564 0.690015 Sb\n0.810719 0.417564 0.190015 Sb\n0.797792 0.245377 0.550360 Sb\n0.882561 0.145266 0.756730 Sb\n0.702208 0.245377 0.050360 Sb\n0.617439 0.145266 0.256730 Sb\n0.197540 0.960266 0.976336 H\n0.215835 0.965548 0.872520 H\n0.001735 0.908317 0.925213 H\n0.607060 0.867632 0.998124 H\n0.626435 0.873158 0.893994 H\n0.302460 0.960266 0.476336 H\n0.009935 0.902840 0.686473 H\n0.284165 0.965548 0.372520 H\n0.168508 0.890825 0.606283 H\n0.498265 0.908317 0.425213 H\n0.699224 0.751540 0.962035 H\n0.892940 0.867632 0.498124 H\n0.873565 0.873158 0.393994 H\n0.567856 0.797212 0.616004 H\n0.080095 0.769206 0.669790 H\n0.490065 0.902840 0.186473 H\n0.701185 0.740532 0.703575 H\n0.331492 0.890825 0.106283 H\n0.800776 0.751540 0.462035 H\n0.479280 0.675981 0.679929 H\n0.946784 0.603458 0.932731 H\n0.806169 0.625398 0.843412 H\n0.932144 0.797212 0.116004 H\n0.419905 0.769206 0.169790 H\n0.798815 0.740532 0.203575 H\n0.773117 0.608344 0.586067 H\n0.353666 0.506056 0.955083 H\n0.866968 0.488760 0.892103 H\n0.020720 0.675981 0.179929 H\n0.553216 0.603458 0.432731 H\n0.693831 0.625398 0.343412 H\n0.997706 0.540318 0.619086 H\n0.497706 0.459682 0.880914 H\n0.366968 0.511240 0.607897 H\n0.853666 0.493944 0.544917 H\n0.273117 0.391656 0.913933 H\n0.726883 0.608344 0.086067 H\n0.146334 0.506056 0.455083 H\n0.633032 0.488760 0.392103 H\n0.502294 0.540318 0.119086 H\n0.002294 0.459682 0.380914 H\n0.306169 0.374602 0.656588 H\n0.446784 0.396542 0.567269 H\n0.979280 0.324019 0.820071 H\n0.133032 0.511240 0.107897 H\n0.646334 0.493944 0.044917 H\n0.226883 0.391656 0.413933 H\n0.201185 0.259468 0.796425 H\n0.580095 0.230794 0.830210 H\n0.067856 0.202788 0.883996 H\n0.193831 0.374602 0.156588 H\n0.053216 0.396542 0.067269 H\n0.520720 0.324019 0.320071 H\n0.199224 0.248460 0.537965 H\n0.668508 0.109175 0.893717 H\n0.298815 0.259468 0.296425 H\n0.509935 0.097160 0.813527 H\n0.919905 0.230794 0.330210 H\n0.432144 0.202788 0.383996 H\n0.126435 0.126842 0.606006 H\n0.107060 0.132368 0.501876 H\n0.300776 0.248460 0.037965 H\n0.501735 0.091683 0.574787 H\n0.831492 0.109175 0.393717 H\n0.715835 0.034452 0.627480 H\n0.990065 0.097160 0.313527 H\n0.697540 0.039734 0.523664 H\n0.373565 0.126842 0.106006 H\n0.392940 0.132368 0.001876 H\n0.998265 0.091683 0.074787 H\n0.784165 0.034452 0.127480 H\n0.802460 0.039734 0.023664 H\n0.161106 0.917598 0.928184 C\n0.595220 0.820079 0.950987 C\n0.338894 0.917598 0.428184 C\n0.127623 0.854404 0.667027 C\n0.904780 0.820079 0.450987 C\n0.554727 0.754386 0.677518 C\n0.372377 0.854404 0.167027 C\n0.918418 0.574180 0.877978 C\n0.945273 0.754386 0.177518 C\n0.348694 0.471030 0.901590 C\n0.848694 0.528970 0.598410 C\n0.581582 0.574180 0.377978 C\n0.418418 0.425820 0.622022 C\n0.151306 0.471030 0.401590 C\n0.651306 0.528970 0.098410 C\n0.054727 0.245614 0.822482 C\n0.081582 0.425820 0.122022 C\n0.627623 0.145596 0.832973 C\n0.445273 0.245614 0.322482 C\n0.095220 0.179921 0.549013 C\n0.872377 0.145596 0.332973 C\n0.661106 0.082402 0.571816 C\n0.404780 0.179921 0.049013 C\n0.838894 0.082402 0.071816 C\n0.295489 0.729608 0.834413 N\n0.204511 0.729608 0.334413 N\n0.795489 0.270392 0.665587 N\n0.704511 0.270392 0.165587 N\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Sb",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Sb",
"density": 2.1625681614362215,
"density_atomic": 0.07766920478769863,
"volume": 1442.0129613292852,
"volume_molar": 7.753575920419101,
"formula_full": "Sb12 H72 C24 N4",
"formula_reduced": "Sb3H18C6N",
"formula_anonymous": "AB3C6D18",
"energy": -554.9355273499999,
"energy_per_atom": -4.954781494196427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.49152735,
"band_gap": 3.3794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.569000Z",
"spacegroup": 14
},
{
"id": "mp-1211665",
"created_at": "2022-09-04T14:42:41.105925Z",
"structure_string": "K6 Lu2 F12\n1.0\n6.560304 0.000000 0.000000\n0.000000 6.343815 0.000000\n0.000000 6.293240 9.098837\nK Lu F\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.049644 0.735386 0.752634 K\n0.950356 0.264614 0.247366 K\n0.549644 0.264614 0.747366 K\n0.450356 0.735386 0.252634 K\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.768768 0.770054 0.562769 F\n0.231232 0.229946 0.437231 F\n0.268768 0.229946 0.937231 F\n0.731232 0.770054 0.062769 F\n0.452313 0.882539 0.720530 F\n0.547687 0.117461 0.279470 F\n0.952313 0.117461 0.779470 F\n0.047687 0.882539 0.220530 F\n0.325676 0.679972 0.545673 F\n0.674324 0.320028 0.454327 F\n0.825676 0.320028 0.954327 F\n0.174324 0.679972 0.045673 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Lu",
"F"
],
"chemical_system": "F-K-Lu",
"density": 3.56298986660537,
"density_atomic": 0.052816502199469,
"volume": 378.66952878604434,
"volume_molar": 11.402006019362155,
"formula_full": "K6 Lu2 F12",
"formula_reduced": "K3LuF6",
"formula_anonymous": "AB3C6",
"energy": -111.41486982,
"energy_per_atom": -5.570743491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.87086982,
"band_gap": 6.722899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.760000Z",
"spacegroup": 14
},
{
"id": "mp-1209948",
"created_at": "2022-09-04T14:42:41.290363Z",
"structure_string": "Nb2 Fe2 Se10\n1.0\n3.470226 0.000000 0.000000\n0.000000 9.414802 0.000000\n0.000000 4.141513 9.431224\nNb Fe Se\n2 2 10\ndirect\n0.250000 0.224326 0.867086 Nb\n0.750000 0.775674 0.132914 Nb\n0.250000 0.948399 0.402634 Fe\n0.750000 0.051601 0.597366 Fe\n0.250000 0.666580 0.998568 Se\n0.750000 0.333420 0.001432 Se\n0.250000 0.544310 0.256210 Se\n0.750000 0.455690 0.743790 Se\n0.250000 0.987176 0.137149 Se\n0.750000 0.012824 0.862851 Se\n0.250000 0.854308 0.657048 Se\n0.750000 0.145692 0.342952 Se\n0.250000 0.247384 0.590579 Se\n0.750000 0.752616 0.409421 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"Se"
],
"chemical_system": "Fe-Nb-Se",
"density": 5.858449433382066,
"density_atomic": 0.04543505159485171,
"volume": 308.1321470665251,
"volume_molar": 13.254394016540251,
"formula_full": "Nb2 Fe2 Se10",
"formula_reduced": "NbFeSe5",
"formula_anonymous": "ABC5",
"energy": -83.22544728,
"energy_per_atom": -5.9446748057142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.50544728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9006474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.102000Z",
"spacegroup": 11
},
{
"id": "mp-1355672",
"created_at": "2022-09-04T14:42:40.560136Z",
"structure_string": "Li4 Fe8 F20\n1.0\n6.654396 0.000000 0.000000\n-0.019040 8.046712 0.000000\n-0.037129 -0.007997 8.469463\nLi Fe F\n4 8 20\ndirect\n0.246717 0.170438 0.681988 Li\n0.248825 0.329283 0.184711 Li\n0.751175 0.670717 0.815289 Li\n0.753283 0.829562 0.318012 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.745272 0.104312 0.668490 Fe\n0.747381 0.398024 0.170386 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.252619 0.601976 0.829614 Fe\n0.254728 0.895688 0.331510 Fe\n0.249808 0.039529 0.506909 F\n0.006535 0.136016 0.796836 F\n0.491614 0.139077 0.798747 F\n0.250489 0.105861 0.120432 F\n0.749726 0.150699 0.082931 F\n0.748934 0.351740 0.584285 F\n0.248559 0.396311 0.622393 F\n0.492309 0.359357 0.301227 F\n0.006143 0.360860 0.299681 F\n0.256619 0.463583 0.011629 F\n0.743381 0.536417 0.988371 F\n0.993857 0.639140 0.700319 F\n0.507691 0.640643 0.698773 F\n0.751441 0.603689 0.377607 F\n0.251066 0.648260 0.415715 F\n0.250274 0.849301 0.917069 F\n0.749511 0.894139 0.879568 F\n0.993465 0.863984 0.203164 F\n0.508386 0.860923 0.201253 F\n0.750192 0.960471 0.493091 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1287737282406534,
"density_atomic": 0.07056136986350409,
"volume": 453.50593478983905,
"volume_molar": 8.53461429624935,
"formula_full": "Li4 Fe8 F20",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -199.29339583,
"energy_per_atom": -6.2279186196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.00539583,
"band_gap": 3.3372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.731000Z",
"spacegroup": 14
},
{
"id": "mp-1238812",
"created_at": "2022-09-04T14:42:40.567752Z",
"structure_string": "Na4 Cr8 S16\n1.0\n11.524418 0.000000 0.000000\n0.000000 3.524467 0.000000\n0.000000 0.000000 12.270542\nNa Cr S\n4 8 16\ndirect\n0.135167 0.750000 0.412930 Na\n0.864833 0.250000 0.587070 Na\n0.364833 0.250000 0.912930 Na\n0.635167 0.750000 0.087070 Na\n0.103340 0.250000 0.079684 Cr\n0.896660 0.750000 0.920316 Cr\n0.396660 0.750000 0.579684 Cr\n0.603340 0.250000 0.420316 Cr\n0.151756 0.250000 0.704903 Cr\n0.848244 0.750000 0.295097 Cr\n0.348244 0.750000 0.204903 Cr\n0.651756 0.250000 0.795097 Cr\n0.044094 0.750000 0.635302 S\n0.955906 0.250000 0.364698 S\n0.455906 0.250000 0.135302 S\n0.544094 0.750000 0.864698 S\n0.034907 0.250000 0.883832 S\n0.965093 0.750000 0.116168 S\n0.465093 0.750000 0.383832 S\n0.534907 0.250000 0.616168 S\n0.212006 0.250000 0.246792 S\n0.787994 0.750000 0.753208 S\n0.287994 0.750000 0.746792 S\n0.712006 0.250000 0.253208 S\n0.234034 0.750000 0.039367 S\n0.765966 0.250000 0.960633 S\n0.265966 0.250000 0.539367 S\n0.734034 0.750000 0.460633 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Cr",
"S"
],
"chemical_system": "Cr-Na-S",
"density": 3.401613594594452,
"density_atomic": 0.05618001287111673,
"volume": 498.39789222254456,
"volume_molar": 10.719365219469545,
"formula_full": "Na4 Cr8 S16",
"formula_reduced": "Na(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -176.90409037,
"energy_per_atom": -6.3180032275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.85609037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.231000Z",
"spacegroup": 62
},
{
"id": "mp-1219888",
"created_at": "2022-09-04T14:42:40.573545Z",
"structure_string": "Sr20 Mn16 B4 O50\n1.0\n0.000000 0.000000 -7.838880\n15.341812 -8.049943 -3.919440\n-3.833586 -8.047278 -3.919440\nSr Mn B O\n20 16 4 50\ndirect\n0.383963 0.847023 0.876766 Sr\n0.384722 0.641920 0.082413 Sr\n0.383518 0.447208 0.290133 Sr\n0.382966 0.047523 0.688723 Sr\n0.383610 0.248153 0.489819 Sr\n0.107752 0.752977 0.523234 Sr\n0.119211 0.552477 0.711277 Sr\n0.121582 0.351847 0.910181 Sr\n0.109054 0.958080 0.317587 Sr\n0.120860 0.152792 0.109867 Sr\n0.639157 0.752905 0.514126 Sr\n0.641996 0.551345 0.707661 Sr\n0.639158 0.351446 0.908115 Sr\n0.635754 0.954995 0.313588 Sr\n0.639201 0.152429 0.107753 Sr\n0.906188 0.847095 0.885874 Sr\n0.904338 0.645005 0.086412 Sr\n0.899383 0.447571 0.292247 Sr\n0.901002 0.048655 0.692339 Sr\n0.898719 0.248554 0.491885 Sr\n0.752468 0.699899 0.804015 Mn\n0.760784 0.497754 0.997607 Mn\n0.759377 0.299773 0.198627 Mn\n0.757704 0.900831 0.598685 Mn\n0.757660 0.101307 0.398986 Mn\n0.257220 0.699169 0.801315 Mn\n0.257953 0.498693 0.001014 Mn\n0.257777 0.300227 0.201373 Mn\n0.256383 0.900101 0.595985 Mn\n0.256145 0.102246 0.402393 Mn\n0.519065 0.800000 0.200000 Mn\n0.008857 0.999022 0.999394 Mn\n0.007982 0.200108 0.799983 Mn\n0.008074 0.399892 0.600017 Mn\n0.007272 0.600978 0.400606 Mn\n0.013667 0.800000 0.200000 Mn\n0.544899 0.997793 0.001587 B\n0.543988 0.199824 0.799567 B\n0.543380 0.400176 0.600433 B\n0.544280 0.602207 0.398413 B\n0.753116 0.800000 0.200000 O\n0.726139 0.600701 0.399721 O\n0.725610 0.400113 0.599868 O\n0.726561 0.999299 0.000279 O\n0.725592 0.199887 0.800132 O\n0.891138 0.648623 0.595498 O\n0.897059 0.446408 0.793143 O\n0.896370 0.247594 0.993052 O\n0.899346 0.850111 0.390239 O\n0.895241 0.048159 0.191960 O\n0.139696 0.749889 0.009761 O\n0.135360 0.551841 0.208040 O\n0.137016 0.352406 0.406948 O\n0.135259 0.951377 0.804502 O\n0.136610 0.153592 0.606857 O\n0.514707 0.694955 0.782589 O\n0.514708 0.495649 0.989591 O\n0.515276 0.297287 0.187938 O\n0.513142 0.898872 0.590299 O\n0.514912 0.097813 0.387812 O\n0.002313 0.701128 0.809701 O\n0.000537 0.502187 0.012188 O\n0.000501 0.302713 0.212062 O\n0.992251 0.905045 0.617411 O\n0.999948 0.104351 0.410409 O\n0.070752 0.701439 0.301992 O\n0.059135 0.500765 0.501432 O\n0.060928 0.300000 0.700000 O\n0.074184 0.898561 0.098008 O\n0.061332 0.099235 0.898568 O\n0.577449 0.754989 0.022809 O\n0.538122 0.572484 0.275113 O\n0.536624 0.370003 0.478061 O\n0.537979 0.966438 0.880134 O\n0.537935 0.169673 0.676963 O\n0.384552 0.633562 0.519866 O\n0.384571 0.430327 0.723037 O\n0.384688 0.229997 0.921939 O\n0.355248 0.845011 0.377191 O\n0.385719 0.027516 0.124887 O\n0.749541 0.803291 0.713332 O\n0.748652 0.602222 0.916543 O\n0.742348 0.406412 0.128167 O\n0.743775 0.007794 0.523234 O\n0.742022 0.207189 0.325942 O\n0.266163 0.796709 0.686668 O\n0.274802 0.592206 0.876766 O\n0.275153 0.392811 0.074058 O\n0.267416 0.997778 0.483457 O\n0.276928 0.193588 0.271833 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O-Sr",
"density": 4.769584992518881,
"density_atomic": 0.07439887166078425,
"volume": 1209.6957654189684,
"volume_molar": 8.094397973476632,
"formula_full": "Sr20 Mn16 B4 O50",
"formula_reduced": "Sr10Mn8B2O25",
"formula_anonymous": "A2B8C10D25",
"energy": -696.47201427,
"energy_per_atom": -7.738577936333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.43401427,
"band_gap": 0.2632999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0006826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.381000Z",
"spacegroup": 5
},
{
"id": "mp-764457",
"created_at": "2022-09-04T14:42:40.717910Z",
"structure_string": "Na12 Fe4 O16\n1.0\n6.407383 5.485069 0.000000\n-6.407383 5.485069 0.000000\n0.000000 1.959138 5.390792\nNa Fe O\n12 4 16\ndirect\n0.635716 0.880502 0.515527 Na\n0.880502 0.635716 0.515527 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.743303 0.256697 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.256697 0.743303 0.500000 Na\n0.624429 0.375571 0.000000 Na\n0.375571 0.624429 0.000000 Na\n0.364284 0.119498 0.484473 Na\n0.119498 0.364284 0.484473 Na\n0.500000 0.000000 0.000000 Na\n0.750395 0.750395 0.029382 Fe\n0.875983 0.124017 0.000000 Fe\n0.124017 0.875983 0.000000 Fe\n0.249605 0.249605 0.970618 Fe\n0.988230 0.771281 0.822488 O\n0.771281 0.988230 0.822488 O\n0.890695 0.890695 0.191333 O\n0.664687 0.664687 0.808063 O\n0.317760 0.875199 0.781327 O\n0.875199 0.317760 0.781327 O\n0.546961 0.754252 0.228404 O\n0.754252 0.546961 0.228404 O\n0.453039 0.245748 0.771596 O\n0.245748 0.453039 0.771596 O\n0.682240 0.124801 0.218673 O\n0.124801 0.682240 0.218673 O\n0.335313 0.335313 0.191937 O\n0.109305 0.109305 0.808667 O\n0.228719 0.011770 0.177512 O\n0.011770 0.228719 0.177512 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.3097342080634293,
"density_atomic": 0.08445096716219087,
"volume": 378.91809976010035,
"volume_molar": 7.130931666459521,
"formula_full": "Na12 Fe4 O16",
"formula_reduced": "Na3FeO4",
"formula_anonymous": "AB3C4",
"energy": -178.53636777,
"energy_per_atom": -5.5792614928125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.52036777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.508000Z",
"spacegroup": 12
},
{
"id": "mp-1235077",
"created_at": "2022-09-04T14:42:40.722945Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.768062 -0.027403 0.068071\n-0.041027 6.129359 -0.039055\n0.102673 -0.061592 8.092711\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.935538 0.661336 0.427216 Li\n0.516538 0.441599 0.750366 La\n0.007033 0.095121 0.232264 La\n0.036387 0.350840 0.583874 Co\n0.501084 0.981220 0.992756 Co\n0.994153 0.526592 0.995251 Sb\n0.487927 0.996962 0.487567 Sb\n0.480169 0.545425 0.252792 Pb\n0.999728 0.963986 0.756411 Pb\n0.598306 0.983683 0.241509 O\n0.109101 0.549272 0.758003 O\n0.422196 0.042716 0.739264 O\n0.912769 0.491821 0.232298 O\n0.190474 0.849112 0.431440 O\n0.703439 0.696259 0.941637 O\n0.760130 0.204836 0.515197 O\n0.265506 0.321496 0.028743 O\n0.305857 0.273516 0.445350 O\n0.794743 0.251350 0.945925 O\n0.642810 0.716160 0.533267 O\n0.169446 0.817115 0.033868 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.2710661395857175,
"density_atomic": 0.0734141481531662,
"volume": 286.0484052227515,
"volume_molar": 8.202970287737756,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.60002543000002,
"energy_per_atom": -6.885715496666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.08002543,
"band_gap": 0.0154999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0123911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.717000Z",
"spacegroup": 1
},
{
"id": "mp-1103826",
"created_at": "2022-09-04T14:42:40.759668Z",
"structure_string": "Ta7 Fe6\n1.0\n-2.469330 -4.277004 0.000000\n-4.938659 0.000000 0.000000\n-2.469330 -1.425668 -9.017843\nTa Fe\n7 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.833126 0.833126 0.500621 Ta\n0.166874 0.166874 0.499379 Ta\n0.652414 0.652414 0.042759 Ta\n0.347586 0.347586 0.957241 Ta\n0.549093 0.549093 0.352721 Ta\n0.450907 0.450907 0.647279 Ta\n0.908128 0.908128 0.765777 Fe\n0.417966 0.908128 0.765777 Fe\n0.908128 0.417966 0.765777 Fe\n0.091872 0.091872 0.234223 Fe\n0.582034 0.091872 0.234223 Fe\n0.091872 0.582034 0.234223 Fe\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ta",
"Fe"
],
"chemical_system": "Fe-Ta",
"density": 13.963050389678232,
"density_atomic": 0.06824832317395806,
"volume": 190.4808703777867,
"volume_molar": 8.823866257710353,
"formula_full": "Ta7 Fe6",
"formula_reduced": "Ta7Fe6",
"formula_anonymous": "A6B7",
"energy": -136.19927707,
"energy_per_atom": -10.476867466923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.19927707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3425323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.168000Z",
"spacegroup": 166
},
{
"id": "mp-569806",
"created_at": "2022-09-04T14:42:40.772238Z",
"structure_string": "K10 Na2 Ti12 Se54\n1.0\n6.812453 -11.799514 0.000000\n6.812453 11.799514 0.000000\n0.000000 0.000000 14.060204\nK Na Ti Se\n10 2 12 54\ndirect\n0.627567 0.957636 0.529806 K\n0.957636 0.627567 0.029806 K\n0.666667 0.333333 0.203836 K\n0.333333 0.666667 0.345963 K\n0.042364 0.669931 0.529806 K\n0.372433 0.330069 0.029806 K\n0.330069 0.372433 0.529806 K\n0.333333 0.666667 0.703836 K\n0.666667 0.333333 0.845963 K\n0.669931 0.042364 0.029806 K\n0.000000 0.000000 0.276416 Na\n0.000000 0.000000 0.776416 Na\n0.985068 0.339345 0.156254 Ti\n0.014033 0.344879 0.398420 Ti\n0.344879 0.014033 0.898420 Ti\n0.354277 0.014932 0.156254 Ti\n0.330847 0.985967 0.398420 Ti\n0.645723 0.660655 0.656254 Ti\n0.669153 0.655121 0.898420 Ti\n0.655121 0.669153 0.398420 Ti\n0.660655 0.645723 0.156254 Ti\n0.339345 0.985068 0.656254 Ti\n0.014932 0.354277 0.656254 Ti\n0.985967 0.330847 0.898420 Ti\n0.496498 0.681730 0.938497 Se\n0.551098 0.130474 0.663421 Se\n0.497405 0.014787 0.282581 Se\n0.185232 0.503502 0.938497 Se\n0.076534 0.204663 0.649552 Se\n0.503502 0.185232 0.438497 Se\n0.795337 0.871871 0.649552 Se\n0.839093 0.210705 0.774150 Se\n0.371612 0.160907 0.774150 Se\n0.896118 0.118109 0.887450 Se\n0.579377 0.448902 0.663421 Se\n0.482618 0.985213 0.782581 Se\n0.814768 0.318270 0.438497 Se\n0.669975 0.788534 0.027223 Se\n0.210705 0.839093 0.274150 Se\n0.347707 0.153293 0.272840 Se\n0.486034 0.138732 0.024334 Se\n0.778009 0.881891 0.387450 Se\n0.194414 0.846707 0.772840 Se\n0.628388 0.789295 0.274150 Se\n0.448902 0.579377 0.163421 Se\n0.869526 0.420623 0.663421 Se\n0.517382 0.502595 0.282581 Se\n0.330025 0.118559 0.527223 Se\n0.881441 0.211466 0.527223 Se\n0.513966 0.652698 0.524334 Se\n0.347302 0.861268 0.524334 Se\n0.221991 0.103882 0.887450 Se\n0.118559 0.330025 0.027223 Se\n0.138732 0.486034 0.524334 Se\n0.160907 0.371612 0.274150 Se\n0.103882 0.221991 0.387450 Se\n0.805586 0.652293 0.272840 Se\n0.204663 0.076534 0.149552 Se\n0.681730 0.496498 0.438497 Se\n0.128129 0.923466 0.649552 Se\n0.318270 0.814768 0.938497 Se\n0.502595 0.517382 0.782581 Se\n0.652293 0.805586 0.772840 Se\n0.871871 0.795337 0.149552 Se\n0.846707 0.194414 0.272840 Se\n0.014787 0.497405 0.782581 Se\n0.788534 0.669975 0.527223 Se\n0.923466 0.128129 0.149552 Se\n0.130474 0.551098 0.163421 Se\n0.652698 0.513966 0.024334 Se\n0.861268 0.347302 0.024334 Se\n0.789295 0.628388 0.774150 Se\n0.985213 0.482618 0.282581 Se\n0.153293 0.347707 0.772840 Se\n0.420623 0.869526 0.163421 Se\n0.211466 0.881441 0.027223 Se\n0.881891 0.778009 0.887450 Se\n0.118109 0.896118 0.387450 Se\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Na",
"Ti",
"Se"
],
"chemical_system": "K-Na-Se-Ti",
"density": 3.875246288956493,
"density_atomic": 0.034506852397167415,
"volume": 2260.4206000082127,
"volume_molar": 17.452014141093738,
"formula_full": "K10 Na2 Ti12 Se54",
"formula_reduced": "K5Na(Ti2Se9)3",
"formula_anonymous": "AB5C6D27",
"energy": -390.54121811,
"energy_per_atom": -5.006938693717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.05321811,
"band_gap": 0.8225000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.761000Z",
"spacegroup": 159
},
{
"id": "mp-38307",
"created_at": "2022-09-04T14:42:41.009408Z",
"structure_string": "Mg2 Al4 O8\n1.0\n-2.854904 2.892227 4.054539\n2.854904 -2.892227 4.054539\n2.854904 2.892227 -4.054539\nMg Al O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114598 0.864598 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.885402 0.135402 0.750000 Al\n0.235634 0.734598 0.501036 O\n0.733562 0.734598 0.998964 O\n0.246003 0.260552 0.514549 O\n0.246003 0.731454 0.985451 O\n0.753997 0.268546 0.014549 O\n0.266438 0.265402 0.001036 O\n0.753997 0.739448 0.485451 O\n0.764366 0.265402 0.498964 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.528205477951672,
"density_atomic": 0.10454485797815098,
"volume": 133.91380763007862,
"volume_molar": 5.760341423256396,
"formula_full": "Mg2 Al4 O8",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -104.35087023,
"energy_per_atom": -7.4536335878571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.85487023,
"band_gap": 4.5368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.046000Z",
"spacegroup": 74
},
{
"id": "mp-653823",
"created_at": "2022-09-04T14:42:40.566230Z",
"structure_string": "Re4 Te8 Cl44 O2\n1.0\n12.206274 0.000000 0.000000\n0.000000 9.612757 0.000000\n0.000000 8.307688 17.997134\nRe Te Cl O\n4 8 44 2\ndirect\n0.433334 0.583873 0.558810 Re\n0.066666 0.583873 0.058810 Re\n0.566666 0.416127 0.441190 Re\n0.933334 0.416127 0.941190 Re\n0.278093 0.307074 0.007068 Te\n0.721907 0.692926 0.992932 Te\n0.940945 0.161818 0.175100 Te\n0.778093 0.692926 0.492932 Te\n0.221907 0.307074 0.507068 Te\n0.440945 0.838182 0.324900 Te\n0.559055 0.161818 0.675100 Te\n0.059055 0.838182 0.824900 Te\n0.514082 0.165553 0.529848 Cl\n0.404241 0.432185 0.912521 Cl\n0.275149 0.977719 0.309657 Cl\n0.360383 0.686576 0.635564 Cl\n0.452755 0.939967 0.716690 Cl\n0.259840 0.608902 0.498358 Cl\n0.302034 0.065134 0.003390 Cl\n0.014082 0.834447 0.970152 Cl\n0.224851 0.977719 0.809657 Cl\n0.724851 0.022281 0.690343 Cl\n0.802034 0.934866 0.496610 Cl\n0.047245 0.939967 0.216690 Cl\n0.409539 0.248804 0.103091 Cl\n0.139617 0.686576 0.135564 Cl\n0.904241 0.567815 0.587479 Cl\n0.568019 0.171695 0.792920 Cl\n0.590461 0.751196 0.896909 Cl\n0.985918 0.165553 0.029848 Cl\n0.865979 0.665140 0.852447 Cl\n0.931981 0.171695 0.292920 Cl\n0.365979 0.334860 0.647553 Cl\n0.431981 0.828305 0.207080 Cl\n0.595759 0.567815 0.087479 Cl\n0.639617 0.313424 0.364436 Cl\n0.240160 0.608902 0.998358 Cl\n0.485918 0.834447 0.470152 Cl\n0.392571 0.447418 0.380441 Cl\n0.740160 0.391098 0.501642 Cl\n0.090461 0.248804 0.603091 Cl\n0.547245 0.060033 0.283310 Cl\n0.634021 0.665140 0.352447 Cl\n0.095759 0.432185 0.412521 Cl\n0.197966 0.065134 0.503390 Cl\n0.134021 0.334860 0.147553 Cl\n0.952755 0.060033 0.783310 Cl\n0.107429 0.447418 0.880441 Cl\n0.860383 0.313424 0.864436 Cl\n0.697966 0.934866 0.996610 Cl\n0.909539 0.751196 0.396909 Cl\n0.068019 0.828305 0.707080 Cl\n0.759840 0.391098 0.001642 Cl\n0.892571 0.552582 0.119559 Cl\n0.607429 0.552582 0.619559 Cl\n0.775149 0.022281 0.190343 Cl\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Re",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-O-Re-Te",
"density": 2.640208930859201,
"density_atomic": 0.027465882942404266,
"volume": 2111.710740252754,
"volume_molar": 21.925895383113595,
"formula_full": "Re4 Te8 Cl44 O2",
"formula_reduced": "Re2Te4Cl22O",
"formula_anonymous": "AB2C4D22",
"energy": -230.46585777,
"energy_per_atom": -3.973549271896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.07585777,
"band_gap": 0.5746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.851793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.083000Z",
"spacegroup": 14
}
]
}