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=id&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10371",
"results": [
{
"id": "mp-756075",
"created_at": "2022-09-04T14:46:54.361700Z",
"structure_string": "Cr1 Te1 W2 O12\n1.0\n5.131726 0.000000 0.000000\n-0.013801 5.333286 0.000000\n-0.004900 -0.347763 7.406778\nCr Te W O\n1 1 2 12\ndirect\n0.001582 0.056273 0.968253 Cr\n0.499767 0.497175 0.503844 Te\n0.987972 0.997840 0.469199 W\n0.510300 0.554183 0.002836 W\n0.300562 0.197181 0.447614 O\n0.101998 0.009927 0.757561 O\n0.294638 0.811394 0.049273 O\n0.198939 0.698756 0.451954 O\n0.808341 0.714178 0.951585 O\n0.393492 0.490861 0.753704 O\n0.598907 0.491454 0.250964 O\n0.192448 0.292483 0.043915 O\n0.803612 0.298206 0.555648 O\n0.716672 0.199873 0.944161 O\n0.893712 0.999471 0.239251 O\n0.697057 0.800341 0.555441 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cr",
"Te",
"W",
"O"
],
"chemical_system": "Cr-O-Te-W",
"density": 6.05569331368565,
"density_atomic": 0.07892822229531574,
"volume": 202.71582882146802,
"volume_molar": 7.629895346518409,
"formula_full": "Cr1 Te1 W2 O12",
"formula_reduced": "CrTe(WO6)2",
"formula_anonymous": "ABC2D12",
"energy": -125.74945794,
"energy_per_atom": -7.85934112125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.63045794,
"band_gap": 1.3715000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.380000Z",
"spacegroup": 1
},
{
"id": "mp-756076",
"created_at": "2022-09-04T14:40:08.662979Z",
"structure_string": "Tb4 Ta4 O16\n1.0\n5.379644 0.000000 0.000000\n0.000000 7.626616 0.000000\n0.000000 1.190000 7.537046\nTb Ta O\n4 4 16\ndirect\n0.279507 0.645564 0.608449 Tb\n0.220493 0.645564 0.108449 Tb\n0.779507 0.354436 0.891551 Tb\n0.720493 0.354436 0.391551 Tb\n0.767638 0.834619 0.807451 Ta\n0.732362 0.834619 0.307451 Ta\n0.267638 0.165381 0.692549 Ta\n0.232362 0.165381 0.192549 Ta\n0.097076 0.937128 0.693976 O\n0.402924 0.937128 0.193976 O\n0.632205 0.826893 0.560214 O\n0.867795 0.826893 0.060214 O\n0.496837 0.673188 0.878599 O\n0.986086 0.611046 0.826754 O\n0.003163 0.673188 0.378599 O\n0.513914 0.611046 0.326754 O\n0.486086 0.388954 0.673246 O\n0.996837 0.326812 0.621401 O\n0.013914 0.388954 0.173246 O\n0.503163 0.326812 0.121401 O\n0.132205 0.173107 0.939786 O\n0.367795 0.173107 0.439786 O\n0.597076 0.062872 0.806024 O\n0.902924 0.062872 0.306024 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Tb",
"density": 8.67491029625524,
"density_atomic": 0.07761124650048518,
"volume": 309.23353356848827,
"volume_molar": 7.759366111923423,
"formula_full": "Tb4 Ta4 O16",
"formula_reduced": "TbTaO4",
"formula_anonymous": "ABC4",
"energy": -234.28370346,
"energy_per_atom": -9.7618209775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.29170346,
"band_gap": 3.6704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.160000Z",
"spacegroup": 14
},
{
"id": "mp-756077",
"created_at": "2022-09-04T14:45:57.370629Z",
"structure_string": "V4 O4 F12\n1.0\n5.343035 0.000000 0.000000\n0.129588 5.559556 0.000000\n0.380407 0.197165 9.625193\nV O F\n4 4 12\ndirect\n0.478944 0.781318 0.773400 V\n0.035702 0.533971 0.527218 V\n0.543086 0.263090 0.276460 V\n0.021055 0.035584 0.020327 V\n0.284007 0.949041 0.871531 O\n0.211364 0.695071 0.625353 O\n0.781061 0.293531 0.371192 O\n0.196477 0.192786 0.113012 O\n0.401443 0.994333 0.339109 F\n0.763915 0.789964 0.865520 F\n0.930560 0.742252 0.399320 F\n0.056138 0.735459 0.082879 F\n0.734520 0.538810 0.620575 F\n0.563969 0.502328 0.151959 F\n0.414595 0.484632 0.830698 F\n0.297308 0.450422 0.377286 F\n0.889472 0.241289 0.898527 F\n0.099391 0.234378 0.583581 F\n0.711343 0.058714 0.131021 F\n0.585647 0.983029 0.641034 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.879183689676638,
"density_atomic": 0.0699507573502243,
"volume": 285.9154176110699,
"volume_molar": 8.60911445154023,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.81910999000002,
"energy_per_atom": -6.6409554995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.72710999,
"band_gap": 2.876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.642000Z",
"spacegroup": 1
},
{
"id": "mp-756078",
"created_at": "2022-09-04T14:47:41.739408Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.704296 0.000000 0.000000\n0.000000 5.661106 0.000000\n0.000000 0.000000 7.921918\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.075361 0.000000 0.467074 Li\n0.575361 0.500000 0.532926 Li\n0.016435 0.000000 0.982060 Fe\n0.516435 0.500000 0.017940 Fe\n0.585546 0.000000 0.235688 P\n0.085546 0.500000 0.764312 P\n0.587397 0.138515 0.782215 H\n0.087397 0.361485 0.217785 H\n0.087397 0.638515 0.217785 H\n0.587397 0.861485 0.782215 H\n0.257363 0.000000 0.221471 O\n0.670574 0.000000 0.423276 O\n0.713485 0.000000 0.780018 O\n0.721047 0.216891 0.139210 O\n0.221047 0.283109 0.860790 O\n0.213485 0.500000 0.219982 O\n0.757363 0.500000 0.778529 O\n0.170574 0.500000 0.576724 O\n0.221047 0.716891 0.860790 O\n0.721047 0.783109 0.139210 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.766967792151768,
"density_atomic": 0.09479899339786206,
"volume": 210.97270427821914,
"volume_molar": 6.352536608406449,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -135.07707079,
"energy_per_atom": -6.7538535395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.69507079,
"band_gap": 3.2717,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.927000Z",
"spacegroup": 31
},
{
"id": "mp-756079",
"created_at": "2022-09-04T14:39:34.534781Z",
"structure_string": "Li4 Mn2 F12\n1.0\n2.521457 -4.367292 0.000000\n2.521457 4.367292 0.000000\n0.000000 0.000000 9.003661\nLi Mn F\n4 2 12\ndirect\n0.333333 0.666667 0.256151 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.743849 Li\n0.333333 0.666667 0.749655 Mn\n0.666667 0.333333 0.250345 Mn\n0.333799 0.969127 0.633589 F\n0.365343 0.027867 0.135731 F\n0.972133 0.337476 0.135731 F\n0.030873 0.364672 0.633589 F\n0.337476 0.365343 0.864269 F\n0.364672 0.333799 0.366411 F\n0.635328 0.666201 0.633589 F\n0.662524 0.634657 0.135731 F\n0.969127 0.635328 0.366411 F\n0.027867 0.662524 0.864269 F\n0.634657 0.972133 0.864269 F\n0.666201 0.030873 0.366411 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0617323128405824,
"density_atomic": 0.09077360390710262,
"volume": 198.29553113723605,
"volume_molar": 6.634242225485546,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -100.27610573,
"energy_per_atom": -5.570894762777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.39610573,
"band_gap": 2.922,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9981578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.205000Z",
"spacegroup": 147
},
{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.442749563774298,
"density_atomic": 0.09083801312532615,
"volume": 154.1204999792837,
"volume_molar": 6.629538177691597,
"formula_full": "Li1 Mn2 Fe3 O8",
"formula_reduced": "LiMn2Fe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -110.78747235,
"energy_per_atom": -7.913390882142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.18747235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0018444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.827000Z",
"spacegroup": 44
},
{
"id": "mp-756081",
"created_at": "2022-09-04T14:43:19.269009Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n5.159324 -0.001743 0.009589\n2.565599 4.476184 -0.009586\n-0.104944 0.181185 10.349712\nLi Co B O\n4 4 4 12\ndirect\n0.155902 0.831307 0.664421 Li\n0.168692 0.844098 0.164421 Li\n0.839431 0.163742 0.913479 Li\n0.836258 0.160569 0.413479 Li\n0.172881 0.496511 0.395134 Co\n0.497798 0.172479 0.144051 Co\n0.503489 0.827121 0.895134 Co\n0.827516 0.502204 0.644050 Co\n0.167142 0.497400 0.872472 B\n0.499125 0.164353 0.622247 B\n0.502600 0.832858 0.372473 B\n0.835646 0.500875 0.122248 B\n0.085315 0.518885 0.155917 O\n0.234432 0.436365 0.594254 O\n0.156088 0.769672 0.858283 O\n0.427258 0.242018 0.908357 O\n0.516777 0.094253 0.343795 O\n0.230330 0.843909 0.358283 O\n0.770670 0.154386 0.609436 O\n0.481113 0.914686 0.655918 O\n0.563638 0.765571 0.094255 O\n0.845607 0.229334 0.109434 O\n0.757983 0.572744 0.408358 O\n0.905748 0.483219 0.843796 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.463953622601953,
"density_atomic": 0.10038425553922298,
"volume": 239.08131679696044,
"volume_molar": 5.999088928489367,
"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -176.20184956999998,
"energy_per_atom": -7.341743732083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.40584957,
"band_gap": 2.8023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.579000Z",
"spacegroup": 9
},
{
"id": "mp-756082",
"created_at": "2022-09-04T14:41:29.870261Z",
"structure_string": "Al4 V4 O12\n1.0\n5.057769 0.000024 0.000003\n0.000025 5.233691 -0.000022\n0.000004 -0.000030 6.978992\nAl V O\n4 4 12\ndirect\n0.999999 0.500000 0.000000 Al\n0.999998 0.500001 0.500000 Al\n0.500002 0.000000 0.999999 Al\n0.500001 0.999998 0.500001 Al\n0.991610 0.941938 0.750006 V\n0.508398 0.441942 0.749994 V\n0.491598 0.558056 0.250000 V\n0.008394 0.058062 0.250001 V\n0.111932 0.436813 0.250002 O\n0.168339 0.174497 0.553897 O\n0.168340 0.174496 0.946100 O\n0.331660 0.674495 0.946099 O\n0.331657 0.674498 0.553898 O\n0.388063 0.936809 0.250003 O\n0.611942 0.063187 0.749996 O\n0.668338 0.325503 0.446103 O\n0.668338 0.325506 0.053899 O\n0.831665 0.825507 0.053900 O\n0.831662 0.825504 0.446104 O\n0.888063 0.563189 0.749998 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.527394166218192,
"density_atomic": 0.10826054944154138,
"volume": 184.73950209166097,
"volume_molar": 5.562636427641484,
"formula_full": "Al4 V4 O12",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
"energy": -168.57558507,
"energy_per_atom": -8.4287792535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.53158507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9961203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.685000Z",
"spacegroup": 62
},
{
"id": "mp-756083",
"created_at": "2022-09-04T14:44:01.834697Z",
"structure_string": "Ti6 Cr6 O18\n1.0\n5.209415 0.000000 0.000000\n-2.592297 4.545239 0.000000\n-0.153876 -0.695144 14.191250\nTi Cr O\n6 6 18\ndirect\n0.340708 0.668396 0.151710 Ti\n0.004809 0.992151 0.200081 Ti\n0.007987 0.006036 0.699879 Ti\n0.312208 0.660422 0.366166 Ti\n0.671806 0.348408 0.651769 Ti\n0.653429 0.313063 0.866498 Ti\n0.330633 0.654521 0.851393 Cr\n0.001595 0.994795 0.993982 Cr\n0.990837 0.004915 0.493892 Cr\n0.342175 0.683611 0.646034 Cr\n0.677638 0.334342 0.146534 Cr\n0.650360 0.321152 0.352114 Cr\n0.980011 0.296936 0.596353 O\n0.962837 0.293837 0.917163 O\n0.370595 0.341705 0.757033 O\n0.725048 0.705111 0.596061 O\n0.679757 0.651968 0.919016 O\n0.006953 0.657492 0.747483 O\n0.665450 0.028024 0.741113 O\n0.303538 0.052091 0.595649 O\n0.338030 0.009181 0.919366 O\n0.696620 0.970030 0.096675 O\n0.646352 0.970849 0.419833 O\n0.337187 0.971149 0.259000 O\n0.019598 0.361488 0.242892 O\n0.289380 0.303692 0.096339 O\n0.291916 0.336605 0.415746 O\n0.652963 0.655623 0.244749 O\n0.000471 0.672498 0.420076 O\n0.048678 0.739710 0.095402 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ti",
"density": 4.38418161511454,
"density_atomic": 0.08928015245621379,
"volume": 336.02093158065657,
"volume_molar": 6.745217827616811,
"formula_full": "Ti6 Cr6 O18",
"formula_reduced": "TiCrO3",
"formula_anonymous": "ABC3",
"energy": -277.45361206,
"energy_per_atom": -9.248453735333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.09361206000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0071822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.545000Z",
"spacegroup": 1
},
{
"id": "mp-756084",
"created_at": "2022-09-04T14:43:25.004112Z",
"structure_string": "Ba2 Na8 O6\n1.0\n2.898515 6.571001 0.000000\n-2.898515 6.571001 0.000000\n0.000000 2.681606 7.831340\nBa Na O\n2 8 6\ndirect\n0.734500 0.294834 0.714403 Ba\n0.294834 0.734500 0.214403 Ba\n0.043075 0.693181 0.942617 Na\n0.693181 0.043075 0.442617 Na\n0.122123 0.495079 0.603786 Na\n0.491723 0.907962 0.832784 Na\n0.495079 0.122123 0.103786 Na\n0.907962 0.491723 0.332784 Na\n0.331613 0.985000 0.492452 Na\n0.985000 0.331613 0.992452 Na\n0.339404 0.318011 0.835786 O\n0.318011 0.339404 0.335786 O\n0.709244 0.688794 0.593891 O\n0.068509 0.991830 0.936651 O\n0.688794 0.709244 0.093891 O\n0.991830 0.068509 0.436651 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 3.086961243518458,
"density_atomic": 0.05363481933744672,
"volume": 298.31367379714715,
"volume_molar": 11.228043338994649,
"formula_full": "Ba2 Na8 O6",
"formula_reduced": "BaNa4O3",
"formula_anonymous": "AB3C4",
"energy": -71.7663143,
"energy_per_atom": -4.48539464375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6443143,
"band_gap": 1.4794999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.789000Z",
"spacegroup": 9
},
{
"id": "mp-756085",
"created_at": "2022-09-04T14:45:20.226172Z",
"structure_string": "Na2 V10 O16\n1.0\n-0.000043 3.057830 0.000005\n-7.731364 -1.528807 0.110324\n3.881491 1.528885 13.883157\nNa V O\n2 10 16\ndirect\n0.000008 0.999987 0.999986 Na\n0.000002 0.499999 0.500009 Na\n0.500032 0.750000 0.750001 V\n0.846316 0.407046 0.714451 V\n0.153706 0.092950 0.785549 V\n0.798222 0.012447 0.416006 V\n0.201746 0.487552 0.083994 V\n0.499995 0.250000 0.250000 V\n0.846319 0.907032 0.214399 V\n0.153674 0.592961 0.285593 V\n0.798189 0.512406 0.916046 V\n0.201795 0.987587 0.583957 V\n0.918328 0.148661 0.311973 O\n0.918350 0.648656 0.812004 O\n0.081672 0.351349 0.188022 O\n0.081707 0.851345 0.687995 O\n0.424371 0.999386 0.150570 O\n0.424367 0.499364 0.650610 O\n0.575627 0.500629 0.349429 O\n0.575667 0.000640 0.849392 O\n0.326313 0.143333 0.490660 O\n0.326299 0.643296 0.990695 O\n0.673656 0.356669 0.009347 O\n0.673657 0.856707 0.509310 O\n0.269419 0.860054 0.321185 O\n0.269396 0.360033 0.821216 O\n0.730559 0.639947 0.178815 O\n0.730606 0.139964 0.678788 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.088725728010286,
"density_atomic": 0.08497085164397504,
"volume": 329.52476594349133,
"volume_molar": 7.087301872920568,
"formula_full": "Na2 V10 O16",
"formula_reduced": "NaV5O8",
"formula_anonymous": "AB5C8",
"energy": -239.97467558,
"energy_per_atom": -8.570524127857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.98267558,
"band_gap": 1.3228,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.115000Z",
"spacegroup": 12
},
{
"id": "mp-756086",
"created_at": "2022-09-04T14:46:33.710302Z",
"structure_string": "Li10 Bi2 S8\n1.0\n5.780656 0.000000 0.000000\n0.000000 7.841837 0.000000\n0.000000 0.000000 9.226909\nLi Bi S\n10 2 8\ndirect\n0.241726 0.763160 0.797994 Li\n0.241726 0.236840 0.797994 Li\n0.767194 0.500000 0.000000 Li\n0.241726 0.763160 0.202006 Li\n0.241726 0.236840 0.202006 Li\n0.758274 0.736840 0.297994 Li\n0.758274 0.263160 0.297994 Li\n0.232806 0.000000 0.500000 Li\n0.758274 0.736840 0.702006 Li\n0.758274 0.263160 0.702006 Li\n0.808937 0.000000 0.000000 Bi\n0.191063 0.500000 0.500000 Bi\n0.990487 0.000000 0.719472 S\n0.516734 0.749595 0.000000 S\n0.516734 0.250405 0.000000 S\n0.990487 0.000000 0.280528 S\n0.009513 0.500000 0.219472 S\n0.483266 0.750405 0.500000 S\n0.483266 0.249595 0.500000 S\n0.009513 0.500000 0.780528 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 2.95329691040702,
"density_atomic": 0.0478166142307187,
"volume": 418.2646622259477,
"volume_molar": 12.594243354292558,
"formula_full": "Li10 Bi2 S8",
"formula_reduced": "Li5BiS4",
"formula_anonymous": "AB4C5",
"energy": -83.98393707,
"energy_per_atom": -4.1991968535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.95993707,
"band_gap": 1.5786000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.493000Z",
"spacegroup": 59
}
]
}