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=-energy_above_hull&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12153",
"results": [
{
"id": "mp-4870",
"created_at": "2022-09-04T14:41:32.568598Z",
"structure_string": "Cu6 B12 O24\n1.0\n-5.795044 5.795044 2.836574\n5.795044 -5.795044 2.836574\n5.795044 5.795044 -2.836574\nCu B O\n6 12 24\ndirect\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.125000 0.792887 0.167887 Cu\n0.625000 0.957113 0.832113 Cu\n0.207113 0.375000 0.332113 Cu\n0.042887 0.875000 0.667887 Cu\n0.799441 0.262641 0.167476 B\n0.450559 0.118036 0.963200 B\n0.095165 0.631964 0.832524 B\n0.154835 0.487359 0.036800 B\n0.737359 0.904835 0.536800 B\n0.512641 0.549441 0.667476 B\n0.368036 0.200559 0.463200 B\n0.881964 0.845165 0.332524 B\n0.625000 0.375813 0.250813 B\n0.125000 0.374187 0.749187 B\n0.624187 0.875000 0.249187 B\n0.625813 0.375000 0.750813 B\n0.673602 0.084823 0.270255 O\n0.576398 0.346654 0.911221 O\n0.814568 0.403346 0.729745 O\n0.435432 0.665177 0.088779 O\n0.915177 0.185432 0.588779 O\n0.334823 0.423602 0.770255 O\n0.596654 0.326398 0.411221 O\n0.653346 0.564568 0.229745 O\n0.625000 0.122915 0.997915 O\n0.125000 0.627085 0.002085 O\n0.877085 0.875000 0.502085 O\n0.372915 0.375000 0.497915 O\n0.040816 0.375000 0.165816 O\n0.209184 0.875000 0.834184 O\n0.625000 0.790816 0.665816 O\n0.125000 0.959184 0.334184 O\n0.859653 0.473609 0.239551 O\n0.390347 0.129898 0.113956 O\n0.234059 0.620102 0.760449 O\n0.015941 0.276391 0.886044 O\n0.526391 0.765941 0.386044 O\n0.723609 0.609653 0.739551 O\n0.379898 0.140347 0.613956 O\n0.870102 0.984059 0.260449 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O",
"density": 3.9003307993909297,
"density_atomic": 0.11022540562186454,
"volume": 381.03738210847456,
"volume_molar": 5.4634779759027134,
"formula_full": "Cu6 B12 O24",
"formula_reduced": "Cu(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -319.7944136,
"energy_per_atom": -7.614152704761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.3064136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.586000Z",
"spacegroup": 122
},
{
"id": "mp-1199746",
"created_at": "2022-09-04T14:41:32.711231Z",
"structure_string": "Ba3 Mo6 C12 O51\n1.0\n5.472622 -9.478860 0.000000\n5.472622 9.478860 0.000000\n0.000000 0.000000 12.011821\nBa Mo C O\n3 6 12 51\ndirect\n0.195919 0.532185 0.663172 Ba\n0.467815 0.663734 0.996505 Ba\n0.336266 0.804081 0.329839 Ba\n0.926477 0.768616 0.399970 Mo\n0.231384 0.157861 0.733304 Mo\n0.842139 0.073523 0.066637 Mo\n0.746110 0.182542 0.265602 Mo\n0.817458 0.563568 0.598935 Mo\n0.436432 0.253890 0.932269 Mo\n0.567737 0.658012 0.666113 C\n0.341988 0.909725 0.999447 C\n0.090275 0.432263 0.332780 C\n0.097357 0.422212 0.001841 C\n0.577788 0.675145 0.335174 C\n0.324855 0.902643 0.668507 C\n0.756514 0.605915 0.160418 C\n0.394085 0.150599 0.493751 C\n0.849401 0.243486 0.827085 C\n0.911146 0.182476 0.508140 C\n0.817524 0.728670 0.841473 C\n0.271330 0.088854 0.174807 C\n0.662263 0.625325 0.658940 O\n0.374675 0.036938 0.992274 O\n0.963062 0.337737 0.325607 O\n0.005473 0.294452 0.005125 O\n0.705548 0.711021 0.338458 O\n0.288979 0.994527 0.671792 O\n0.984876 0.583525 0.625907 O\n0.416475 0.401351 0.959241 O\n0.598649 0.015124 0.292574 O\n0.673851 0.924661 0.044348 O\n0.075339 0.749190 0.377681 O\n0.250810 0.326149 0.711014 O\n0.704673 0.395865 0.649347 O\n0.604135 0.308808 0.982680 O\n0.691192 0.295327 0.316014 O\n0.953754 0.021383 0.009011 O\n0.978617 0.932371 0.342344 O\n0.067629 0.046246 0.675678 O\n0.793414 0.545225 0.450253 O\n0.454775 0.248189 0.783587 O\n0.751811 0.206586 0.116920 O\n0.873178 0.082009 0.214072 O\n0.917991 0.791169 0.547406 O\n0.208831 0.126822 0.880739 O\n0.895064 0.701701 0.794046 O\n0.298299 0.193363 0.127380 O\n0.806637 0.104936 0.460713 O\n0.771080 0.139646 0.875026 O\n0.860354 0.631434 0.208360 O\n0.368566 0.228920 0.541693 O\n0.925073 0.344957 0.776201 O\n0.655043 0.580116 0.109534 O\n0.419884 0.074927 0.442867 O\n0.741514 0.755106 0.891145 O\n0.244894 0.986409 0.224479 O\n0.013591 0.258486 0.557812 O\n0.480271 0.633102 0.741441 O\n0.366898 0.847169 0.074775 O\n0.152831 0.519729 0.408108 O\n0.188823 0.490433 0.930396 O\n0.509567 0.698390 0.263729 O\n0.301610 0.811177 0.597063 O\n0.252716 0.820989 0.907688 O\n0.179011 0.431727 0.241022 O\n0.568273 0.747284 0.574355 O\n0.417708 0.912172 0.762026 O\n0.087828 0.505536 0.095359 O\n0.494464 0.582292 0.428692 O\n0.449824 0.659664 0.499762 O\n0.340336 0.790160 0.833095 O\n0.209840 0.550176 0.166429 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"C",
"O"
],
"chemical_system": "Ba-C-Mo-O",
"density": 2.5952843352521686,
"density_atomic": 0.05777528389030872,
"volume": 1246.20763675862,
"volume_molar": 10.423385839926889,
"formula_full": "Ba3 Mo6 C12 O51",
"formula_reduced": "BaMo2C4O17",
"formula_anonymous": "AB2C4D17",
"energy": -522.83303042,
"energy_per_atom": -7.261569866944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.62103042,
"band_gap": 2.8698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.527000Z",
"spacegroup": 144
},
{
"id": "mp-1187415",
"created_at": "2022-09-04T14:41:32.872983Z",
"structure_string": "Tc6 Ge2\n1.0\n2.737030 -4.740675 0.000000\n2.737030 4.740675 0.000000\n0.000000 0.000000 4.478654\nTc Ge\n6 2\ndirect\n0.169650 0.339299 0.250000 Tc\n0.660701 0.830350 0.250000 Tc\n0.169650 0.830350 0.250000 Tc\n0.830350 0.660701 0.750000 Tc\n0.339299 0.169650 0.750000 Tc\n0.830350 0.169650 0.750000 Tc\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tc",
"Ge"
],
"chemical_system": "Ge-Tc",
"density": 10.476631991428665,
"density_atomic": 0.0688323724251644,
"volume": 116.22438277422039,
"volume_molar": 8.74899491013093,
"formula_full": "Tc6 Ge2",
"formula_reduced": "Tc3Ge",
"formula_anonymous": "AB3",
"energy": -70.89942995,
"energy_per_atom": -8.86242874375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.89942995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0301153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.839000Z",
"spacegroup": 194
},
{
"id": "mp-572271",
"created_at": "2022-09-04T14:41:31.750285Z",
"structure_string": "Cs6 P14 Pb4 O42\n1.0\n6.910830 0.000000 0.000000\n3.280136 7.333058 0.000000\n2.730257 0.282872 22.366914\nCs P Pb O\n6 14 4 42\ndirect\n0.302404 0.793989 0.420964 Cs\n0.873251 0.686029 0.763724 Cs\n0.246121 0.792775 0.889459 Cs\n0.697596 0.206011 0.579036 Cs\n0.126749 0.313971 0.236276 Cs\n0.753879 0.207225 0.110541 Cs\n0.958196 0.121087 0.734957 P\n0.197251 0.254076 0.518098 P\n0.041804 0.878913 0.265043 P\n0.012383 0.336566 0.934685 P\n0.364916 0.150754 0.745234 P\n0.802749 0.745924 0.481902 P\n0.987617 0.663434 0.065315 P\n0.726081 0.726673 0.962923 P\n0.962371 0.402440 0.412133 P\n0.635084 0.849246 0.254766 P\n0.535596 0.438059 0.751003 P\n0.037629 0.597560 0.587867 P\n0.273919 0.273327 0.037077 P\n0.464404 0.561941 0.248997 P\n0.410837 0.813212 0.624622 Pb\n0.589163 0.186788 0.375378 Pb\n0.605362 0.169356 0.884979 Pb\n0.394638 0.830644 0.115021 Pb\n0.474136 0.050903 0.688218 O\n0.753601 0.298081 0.714275 O\n0.533840 0.380070 0.280000 O\n0.791001 0.511237 0.952749 O\n0.208999 0.488763 0.047251 O\n0.952361 0.999283 0.318691 O\n0.099797 0.958695 0.207150 O\n0.747566 0.816586 0.903066 O\n0.003022 0.296836 0.476620 O\n0.487235 0.206311 0.000733 O\n0.840297 0.675595 0.630812 O\n0.087295 0.266270 0.001487 O\n0.512765 0.793689 0.999267 O\n0.754784 0.934916 0.457445 O\n0.174019 0.393271 0.899088 O\n0.633428 0.692859 0.514226 O\n0.466160 0.619930 0.720000 O\n0.047639 0.000717 0.681309 O\n0.159703 0.324405 0.369188 O\n0.245310 0.593901 0.603037 O\n0.564346 0.939773 0.196204 O\n0.754690 0.406099 0.396963 O\n0.912705 0.733730 0.998513 O\n0.931002 0.609030 0.426408 O\n0.900203 0.041305 0.792850 O\n0.435654 0.060227 0.803796 O\n0.068998 0.390970 0.573592 O\n0.107653 0.225404 0.746349 O\n0.892347 0.774596 0.253651 O\n0.051865 0.804257 0.087074 O\n0.633889 0.645692 0.259307 O\n0.996978 0.703164 0.523380 O\n0.825981 0.606729 0.100912 O\n0.565171 0.435756 0.816252 O\n0.366572 0.307141 0.485774 O\n0.948135 0.195743 0.912926 O\n0.525864 0.949097 0.311782 O\n0.246399 0.701919 0.285725 O\n0.245216 0.065084 0.542555 O\n0.252434 0.183414 0.096934 O\n0.366111 0.354308 0.740693 O\n0.434829 0.564244 0.183748 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Cs",
"P",
"Pb",
"O"
],
"chemical_system": "Cs-O-P-Pb",
"density": 4.002054402182541,
"density_atomic": 0.05822674834810575,
"volume": 1133.4996693516568,
"volume_molar": 10.342567515528993,
"formula_full": "Cs6 P14 Pb4 O42",
"formula_reduced": "Cs3P7Pb2O21",
"formula_anonymous": "A2B3C7D21",
"energy": -474.13624567,
"energy_per_atom": -7.183882510151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.28224567,
"band_gap": 4.8215,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.453000Z",
"spacegroup": 2
},
{
"id": "mp-1238805",
"created_at": "2022-09-04T14:41:31.751500Z",
"structure_string": "Na2 Cr4 S8\n1.0\n0.000000 5.196641 5.196641\n5.196641 0.000000 5.196641\n5.196641 5.196641 0.000000\nNa Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.855641 0.855641 0.855641 S\n0.816924 0.394359 0.394359 S\n0.394359 0.394359 0.816924 S\n0.394359 0.816924 0.394359 S\n0.855641 0.855641 0.433076 S\n0.855641 0.433076 0.855641 S\n0.394359 0.394359 0.394359 S\n0.433076 0.855641 0.855641 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Cr",
"S"
],
"chemical_system": "Cr-Na-S",
"density": 3.0201814638999975,
"density_atomic": 0.04988039611102239,
"volume": 280.6713877900887,
"volume_molar": 12.073161461260426,
"formula_full": "Na2 Cr4 S8",
"formula_reduced": "Na(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.03506558,
"energy_per_atom": -6.28821897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.01106558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.206000Z",
"spacegroup": 227
},
{
"id": "mp-675015",
"created_at": "2022-09-04T14:41:31.928953Z",
"structure_string": "Yb6 U3 O17\n1.0\n2.678630 6.023311 0.000000\n-2.678630 6.023311 0.000000\n0.000000 3.404329 10.582235\nYb U O\n6 3 17\ndirect\n0.009071 0.649720 0.890038 Yb\n0.939519 0.701509 0.554535 Yb\n0.684336 0.323300 0.323370 Yb\n0.350280 0.990929 0.109962 Yb\n0.676700 0.315664 0.676630 Yb\n0.298491 0.060481 0.445465 Yb\n0.008464 0.667244 0.221916 U\n0.679575 0.320425 0.000000 U\n0.332756 0.991536 0.778084 U\n0.733656 0.927221 0.372125 O\n0.449095 0.565858 0.149466 O\n0.770515 0.899387 0.067166 O\n0.278109 0.403187 0.063877 O\n0.100613 0.229485 0.932834 O\n0.434142 0.550905 0.850534 O\n0.705535 0.928393 0.731913 O\n0.254674 0.399619 0.704174 O\n0.072779 0.266344 0.627875 O\n0.916541 0.083459 0.500000 O\n0.230111 0.475108 0.373485 O\n0.071607 0.294465 0.268087 O\n0.600381 0.745326 0.295826 O\n0.933164 0.068472 0.155667 O\n0.596813 0.721891 0.936123 O\n0.931528 0.066836 0.844333 O\n0.524892 0.769889 0.626515 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Yb",
"U",
"O"
],
"chemical_system": "O-U-Yb",
"density": 9.844011343509147,
"density_atomic": 0.0761408874790703,
"volume": 341.4722478398602,
"volume_molar": 7.909207469712477,
"formula_full": "Yb6 U3 O17",
"formula_reduced": "Yb6U3O17",
"formula_anonymous": "A3B6C17",
"energy": -215.57547257,
"energy_per_atom": -8.291364329615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.89647257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9164255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.852000Z",
"spacegroup": 5
},
{
"id": "mp-1198335",
"created_at": "2022-09-04T14:41:32.016360Z",
"structure_string": "Nd12 Fe26 Ge2\n1.0\n8.021829 0.000000 0.000000\n0.000000 8.021829 0.000000\n-4.010915 -4.010915 11.546620\nNd Fe Ge\n12 26 2\ndirect\n0.391630 0.391630 0.783260 Nd\n0.891630 0.891630 0.783260 Nd\n0.608370 0.608370 0.216740 Nd\n0.108370 0.108370 0.216740 Nd\n0.977252 0.477252 0.622571 Nd\n0.645319 0.145319 0.622571 Nd\n0.145319 0.977252 0.622571 Nd\n0.477252 0.645319 0.622571 Nd\n0.022748 0.522748 0.377429 Nd\n0.354681 0.854681 0.377429 Nd\n0.854681 0.022748 0.377429 Nd\n0.522748 0.354681 0.377429 Nd\n0.708984 0.565099 0.000000 Fe\n0.291016 0.434901 0.000000 Fe\n0.791016 0.065099 0.000000 Fe\n0.208984 0.934901 0.000000 Fe\n0.565099 0.291016 0.000000 Fe\n0.434901 0.708984 0.000000 Fe\n0.065099 0.208984 0.000000 Fe\n0.934901 0.791016 0.000000 Fe\n0.118970 0.618970 0.879302 Fe\n0.760333 0.260333 0.879302 Fe\n0.260333 0.118970 0.879302 Fe\n0.618970 0.760333 0.879302 Fe\n0.881030 0.381030 0.120698 Fe\n0.239667 0.739667 0.120698 Fe\n0.739667 0.881030 0.120698 Fe\n0.381030 0.239667 0.120698 Fe\n0.291288 0.791288 0.809346 Fe\n0.518058 0.018058 0.809346 Fe\n0.018058 0.291288 0.809346 Fe\n0.791288 0.518058 0.809346 Fe\n0.708712 0.208712 0.190654 Fe\n0.481942 0.981942 0.190654 Fe\n0.981942 0.708712 0.190654 Fe\n0.208712 0.481942 0.190654 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Ge\n0.750000 0.750000 0.500000 Ge\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Nd",
"density": 7.437908610190021,
"density_atomic": 0.05383420674170664,
"volume": 743.0220007126259,
"volume_molar": 11.186457690170634,
"formula_full": "Nd12 Fe26 Ge2",
"formula_reduced": "Nd6Fe13Ge",
"formula_anonymous": "AB6C13",
"energy": -290.109032,
"energy_per_atom": -7.2527258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.109032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.6045654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.569000Z",
"spacegroup": 140
},
{
"id": "mp-1174128",
"created_at": "2022-09-04T14:41:32.083880Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.987653 0.000000 0.000000\n0.098363 5.024967 0.000000\n0.311684 2.190021 9.477651\nLi Co O\n5 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.494324 0.746637 0.250670 Li\n0.000000 0.500000 0.500000 Li\n0.505676 0.253363 0.749330 Li\n0.500000 0.500000 0.000000 Li\n0.001193 0.743908 0.760026 Co\n0.998807 0.256092 0.239974 Co\n0.500000 0.000000 0.500000 Co\n0.529501 0.868133 0.865741 O\n0.000254 0.587576 0.139448 O\n0.533780 0.354239 0.375770 O\n0.990847 0.091394 0.628601 O\n0.470499 0.131867 0.134259 O\n0.009153 0.908606 0.371399 O\n0.466220 0.645761 0.624230 O\n0.999746 0.412424 0.860552 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.962091670480224,
"density_atomic": 0.11244907858495898,
"volume": 142.28662610082193,
"volume_molar": 5.355438066528997,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.09892301,
"energy_per_atom": -6.068682688125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.68892301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.520257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.366000Z",
"spacegroup": 2
},
{
"id": "mp-557640",
"created_at": "2022-09-04T14:41:32.124655Z",
"structure_string": "Nb6 Sn2 S12\n1.0\n2.925262 -5.066703 0.000000\n2.925262 5.066703 0.000000\n0.000000 0.000000 14.610384\nNb Sn S\n6 2 12\ndirect\n0.333333 0.666667 0.998701 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.001299 Nb\n0.333333 0.666667 0.501299 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.498701 Nb\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n0.666888 0.667785 0.393153 S\n0.667785 0.666888 0.606847 S\n0.999103 0.666888 0.893153 S\n0.667785 0.000897 0.893153 S\n0.666888 0.999103 0.106847 S\n0.332215 0.999103 0.393153 S\n0.999103 0.332215 0.606847 S\n0.333112 0.000897 0.606847 S\n0.000897 0.667785 0.106847 S\n0.333112 0.332215 0.893153 S\n0.000897 0.333112 0.393153 S\n0.332215 0.333112 0.106847 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Sn",
"S"
],
"chemical_system": "Nb-S-Sn",
"density": 4.52289089428733,
"density_atomic": 0.04617938579770957,
"volume": 433.09367707077587,
"volume_molar": 13.040755427930984,
"formula_full": "Nb6 Sn2 S12",
"formula_reduced": "Nb3SnS6",
"formula_anonymous": "AB3C6",
"energy": -144.86136619,
"energy_per_atom": -7.243068309500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.82536619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.626000Z",
"spacegroup": 182
},
{
"id": "mp-980667",
"created_at": "2022-09-04T14:41:32.135011Z",
"structure_string": "Sr2 Br6\n1.0\n3.382031 -5.857850 0.000000\n3.382031 5.857850 0.000000\n0.000000 0.000000 6.024258\nSr Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.172697 0.345395 0.250000 Br\n0.654605 0.827303 0.250000 Br\n0.172697 0.827303 0.250000 Br\n0.827303 0.654605 0.750000 Br\n0.345395 0.172697 0.750000 Br\n0.827303 0.172697 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Br"
],
"chemical_system": "Br-Sr",
"density": 4.554263640247623,
"density_atomic": 0.033515106019819836,
"volume": 238.69833487231216,
"volume_molar": 17.96843714723351,
"formula_full": "Sr2 Br6",
"formula_reduced": "SrBr3",
"formula_anonymous": "AB3",
"energy": -26.72777735,
"energy_per_atom": -3.34097216875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.52377735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4298041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.736000Z",
"spacegroup": 194
},
{
"id": "mp-803707",
"created_at": "2022-09-04T14:41:31.826417Z",
"structure_string": "Li8 Cr8 O28\n1.0\n12.632829 0.000000 0.000000\n-0.594654 7.060862 0.000000\n-0.743030 -0.166437 6.430899\nLi Cr O\n8 8 28\ndirect\n0.347480 0.109323 0.850501 Li\n0.932424 0.153056 0.139181 Li\n0.699446 0.349557 0.748694 Li\n0.355420 0.392929 0.393891 Li\n0.644580 0.607071 0.606109 Li\n0.300554 0.650443 0.251306 Li\n0.067576 0.846944 0.860819 Li\n0.652520 0.890677 0.149499 Li\n0.851205 0.095087 0.681262 Cr\n0.434583 0.121074 0.298092 Cr\n0.222692 0.382523 0.922054 Cr\n0.827338 0.409970 0.309031 Cr\n0.172662 0.590030 0.690969 Cr\n0.777308 0.617477 0.077946 Cr\n0.565417 0.878926 0.701908 Cr\n0.148795 0.904913 0.318738 Cr\n0.293728 0.023602 0.428683 O\n0.035517 0.060917 0.819405 O\n0.636344 0.071821 0.197700 O\n0.686429 0.161794 0.806183 O\n0.950240 0.161129 0.512536 O\n0.276949 0.151551 0.131474 O\n0.501322 0.223535 0.447869 O\n0.049396 0.283668 0.961303 O\n0.405672 0.336465 0.792514 O\n0.031291 0.357954 0.380453 O\n0.698960 0.330710 0.146359 O\n0.671750 0.435329 0.489977 O\n0.083560 0.467992 0.789170 O\n0.319950 0.443778 0.121790 O\n0.680050 0.556222 0.878210 O\n0.916440 0.532008 0.210830 O\n0.328250 0.564671 0.510023 O\n0.301040 0.669290 0.853641 O\n0.968709 0.642046 0.619547 O\n0.594328 0.663535 0.207486 O\n0.950604 0.716332 0.038697 O\n0.498678 0.776465 0.552131 O\n0.723051 0.848449 0.868526 O\n0.049760 0.838871 0.487464 O\n0.313571 0.838206 0.193817 O\n0.363656 0.928179 0.802300 O\n0.964483 0.939083 0.180595 O\n0.706272 0.976398 0.571317 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.6617137903629473,
"density_atomic": 0.07670481848580489,
"volume": 573.6275877915376,
"volume_molar": 7.85105926704522,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -235.52694224,
"energy_per_atom": -5.352885050909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.29894224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9180497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.158000Z",
"spacegroup": 2
},
{
"id": "mp-777897",
"created_at": "2022-09-04T14:41:31.834514Z",
"structure_string": "Li4 Ti2 V3 Cu3 O16\n1.0\n5.994744 0.099686 0.173993\n-2.911655 5.042298 -0.003037\n0.284940 0.158767 9.680213\nLi Ti V Cu O\n4 2 3 3 16\ndirect\n0.322731 0.652372 0.910473 Li\n0.992240 0.996731 0.996565 Li\n0.005692 0.005035 0.485159 Li\n0.697882 0.351692 0.401633 Li\n0.292643 0.644637 0.485663 Ti\n0.663931 0.334260 0.005229 Ti\n0.817208 0.656980 0.719274 V\n0.650652 0.830401 0.235295 V\n0.803826 0.152594 0.723053 V\n0.172333 0.834323 0.204019 Cu\n0.173323 0.338980 0.204662 Cu\n0.333216 0.170627 0.703728 Cu\n0.142944 0.813846 0.591428 O\n0.062543 0.532259 0.345716 O\n0.364128 0.682227 0.116356 O\n0.986389 0.993351 0.292511 O\n0.994058 0.008446 0.803907 O\n0.151811 0.334063 0.587554 O\n0.528771 0.983494 0.352035 O\n0.528478 0.550916 0.352136 O\n0.322510 0.161894 0.081002 O\n0.685093 0.852705 0.609322 O\n0.541804 0.502314 0.838879 O\n0.532824 0.027061 0.839042 O\n0.685677 0.330404 0.607540 O\n0.794685 0.648350 0.091195 O\n0.959764 0.465744 0.832550 O\n0.792840 0.144599 0.091916 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.068229107382885,
"density_atomic": 0.09488674174657649,
"volume": 295.088644468185,
"volume_molar": 6.346661977375019,
"formula_full": "Li4 Ti2 V3 Cu3 O16",
"formula_reduced": "Li4Ti2V3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -205.58205994,
"energy_per_atom": -7.342216426428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.49005994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8421959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.377000Z",
"spacegroup": 1
}
]
}