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=band_gap&page=1738",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=1736",
"results": [
{
"id": "mp-1094427",
"created_at": "2022-09-04T14:41:53.599534Z",
"structure_string": "Mg3 Zn1\n1.0\n-1.565552 2.612038 5.001405\n1.565552 -2.612038 5.001405\n1.565552 2.612038 -5.001405\nMg Zn\n3 1\ndirect\n0.345328 0.000000 0.345328 Mg\n0.753870 0.758381 0.995490 Mg\n0.237109 0.241619 0.995490 Mg\n0.830359 0.500000 0.330359 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.8076801609738333,
"density_atomic": 0.04889461017404646,
"volume": 81.80860806051017,
"volume_molar": 12.316573828001571,
"formula_full": "Mg3 Zn1",
"formula_reduced": "Mg3Zn",
"formula_anonymous": "AB3",
"energy": -6.05677028,
"energy_per_atom": -1.51419257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.05677028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.994000Z",
"spacegroup": 44
},
{
"id": "mp-945",
"created_at": "2022-09-04T14:41:53.590304Z",
"structure_string": "Ni1 Pt1\n1.0\n2.718763 0.000000 0.000000\n0.000000 2.718763 0.000000\n0.000000 0.000000 3.627736\nNi Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"Pt"
],
"chemical_system": "Ni-Pt",
"density": 15.71533577019697,
"density_atomic": 0.07458502146487017,
"volume": 26.815035522139087,
"volume_molar": 8.074195919936084,
"formula_full": "Ni1 Pt1",
"formula_reduced": "NiPt",
"formula_anonymous": "AB",
"energy": -12.03916604,
"energy_per_atom": -6.01958302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.03916604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9215788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.513000Z",
"spacegroup": 123
},
{
"id": "mp-559956",
"created_at": "2022-09-04T14:41:53.825044Z",
"structure_string": "Pr40 O72\n1.0\n20.298629 0.000000 0.000000\n0.000000 6.948473 0.000000\n0.000000 2.564075 13.167841\nPr O\n40 72\ndirect\n0.105597 0.870833 0.877088 Pr\n0.505974 0.121560 0.129803 Pr\n0.397872 0.089675 0.618769 Pr\n0.897872 0.910325 0.881231 Pr\n0.704573 0.616008 0.621150 Pr\n0.508959 0.639084 0.616949 Pr\n0.602128 0.910325 0.381231 Pr\n0.801655 0.115397 0.642951 Pr\n0.991041 0.639084 0.116949 Pr\n0.394403 0.870833 0.377088 Pr\n0.800035 0.836342 0.369080 Pr\n0.008959 0.360916 0.883051 Pr\n0.587888 0.387102 0.865640 Pr\n0.912112 0.387102 0.365640 Pr\n0.102128 0.089675 0.118769 Pr\n0.494026 0.878440 0.870197 Pr\n0.300035 0.163658 0.130920 Pr\n0.398382 0.367106 0.893016 Pr\n0.005974 0.878440 0.370197 Pr\n0.795427 0.616008 0.121150 Pr\n0.101618 0.367106 0.393016 Pr\n0.698345 0.115397 0.142951 Pr\n0.894403 0.129167 0.122912 Pr\n0.198345 0.884603 0.357049 Pr\n0.412112 0.612898 0.134360 Pr\n0.601618 0.632894 0.106984 Pr\n0.491041 0.360916 0.383051 Pr\n0.301655 0.884603 0.857049 Pr\n0.605597 0.129167 0.622912 Pr\n0.898382 0.632894 0.606984 Pr\n0.199730 0.627983 0.123063 Pr\n0.199965 0.163658 0.630920 Pr\n0.087888 0.612898 0.634360 Pr\n0.300270 0.627983 0.623063 Pr\n0.699965 0.836342 0.869080 Pr\n0.204573 0.383992 0.878850 Pr\n0.800270 0.372017 0.876937 Pr\n0.295427 0.383992 0.378850 Pr\n0.994026 0.121560 0.629803 Pr\n0.699730 0.372017 0.376937 Pr\n0.605313 0.821040 0.562310 O\n0.391765 0.930025 0.180237 O\n0.290631 0.932599 0.674493 O\n0.504124 0.948409 0.684471 O\n0.998085 0.820887 0.560752 O\n0.489408 0.318610 0.574100 O\n0.103607 0.564767 0.818027 O\n0.097022 0.777431 0.066124 O\n0.501915 0.820887 0.060752 O\n0.197477 0.480118 0.679798 O\n0.189675 0.549424 0.305428 O\n0.709369 0.067401 0.325507 O\n0.995876 0.948409 0.184471 O\n0.298497 0.079225 0.311886 O\n0.394164 0.703505 0.948925 O\n0.192811 0.323246 0.071747 O\n0.799570 0.839296 0.547866 O\n0.108235 0.930025 0.680237 O\n0.713000 0.300622 0.557763 O\n0.790631 0.067401 0.825507 O\n0.093801 0.306766 0.574026 O\n0.396393 0.564767 0.318027 O\n0.902978 0.222569 0.933876 O\n0.299570 0.160704 0.952134 O\n0.894164 0.296495 0.551075 O\n0.213000 0.699378 0.942237 O\n0.495876 0.051591 0.315529 O\n0.396998 0.094908 0.798628 O\n0.810325 0.450576 0.694572 O\n0.989408 0.681390 0.925900 O\n0.105836 0.703505 0.448925 O\n0.012047 0.556942 0.299755 O\n0.307189 0.323246 0.571747 O\n0.394687 0.178960 0.437690 O\n0.891765 0.069975 0.319763 O\n0.787000 0.300622 0.057763 O\n0.103002 0.094908 0.298628 O\n0.807189 0.676754 0.928253 O\n0.987953 0.443058 0.700245 O\n0.498085 0.179113 0.939248 O\n0.689675 0.450576 0.194572 O\n0.004124 0.051591 0.815529 O\n0.001915 0.179113 0.439248 O\n0.603607 0.435233 0.681973 O\n0.512047 0.443058 0.200245 O\n0.896393 0.435233 0.181973 O\n0.200430 0.160704 0.452134 O\n0.802523 0.519882 0.320202 O\n0.310325 0.549424 0.805428 O\n0.597022 0.222569 0.433876 O\n0.605836 0.296495 0.051075 O\n0.510592 0.681390 0.425900 O\n0.603002 0.905092 0.201372 O\n0.406199 0.306766 0.074026 O\n0.105313 0.178960 0.937690 O\n0.701503 0.920775 0.688114 O\n0.608235 0.069975 0.819763 O\n0.697477 0.519882 0.820202 O\n0.906199 0.693234 0.425974 O\n0.894687 0.821040 0.062310 O\n0.010592 0.318610 0.074100 O\n0.402978 0.777431 0.566124 O\n0.201503 0.079225 0.811886 O\n0.287000 0.699378 0.442237 O\n0.896998 0.905092 0.701372 O\n0.593801 0.693234 0.925974 O\n0.798497 0.920775 0.188114 O\n0.302523 0.480118 0.179798 O\n0.487953 0.556942 0.799755 O\n0.209369 0.932599 0.174493 O\n0.692811 0.676754 0.428253 O\n0.700430 0.839296 0.047866 O\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.069278837727018,
"density_atomic": 0.060304173349513934,
"volume": 1857.2512278854203,
"volume_molar": 9.986275286615033,
"formula_full": "Pr40 O72",
"formula_reduced": "Pr5O9",
"formula_anonymous": "A5B9",
"energy": -912.55192554,
"energy_per_atom": -8.147785049464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.08792554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4105405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.890000Z",
"spacegroup": 14
},
{
"id": "mp-862338",
"created_at": "2022-09-04T14:41:53.848976Z",
"structure_string": "Sc2 Cu1 Ru1\n1.0\n0.000000 3.237907 3.237907\n3.237907 0.000000 3.237907\n3.237907 3.237907 0.000000\nSc Cu Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Ru"
],
"chemical_system": "Cu-Ru-Sc",
"density": 6.225313894426317,
"density_atomic": 0.05891649246233246,
"volume": 67.89270428067915,
"volume_molar": 10.221485543882611,
"formula_full": "Sc2 Cu1 Ru1",
"formula_reduced": "Sc2CuRu",
"formula_anonymous": "ABC2",
"energy": -27.9242587,
"energy_per_atom": -6.981064675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.9242587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.948000Z",
"spacegroup": 225
},
{
"id": "mp-1207458",
"created_at": "2022-09-04T14:41:53.856787Z",
"structure_string": "Zn4 As2\n1.0\n5.596260 0.000000 0.000000\n0.000000 5.596260 0.000000\n0.000000 0.000000 5.596260\nZn As\n4 2\ndirect\n0.250000 0.750000 0.750000 Zn\n0.750000 0.250000 0.750000 Zn\n0.750000 0.750000 0.250000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 3.898552023540759,
"density_atomic": 0.034233996353728674,
"volume": 175.26437573936636,
"volume_molar": 17.59111234859989,
"formula_full": "Zn4 As2",
"formula_reduced": "Zn2As",
"formula_anonymous": "AB2",
"energy": -12.75789567,
"energy_per_atom": -2.126315945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.75789567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.251000Z",
"spacegroup": 224
},
{
"id": "mp-12586",
"created_at": "2022-09-04T14:41:53.862310Z",
"structure_string": "Sm1 Cu1\n1.0\n3.543323 0.000000 0.000000\n0.000000 3.543323 0.000000\n0.000000 0.000000 3.543323\nSm Cu\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"Cu"
],
"chemical_system": "Cu-Sm",
"density": 7.984354924825324,
"density_atomic": 0.0449570458535186,
"volume": 44.48690882662764,
"volume_molar": 13.395321346561905,
"formula_full": "Sm1 Cu1",
"formula_reduced": "SmCu",
"formula_anonymous": "AB",
"energy": -9.17664222,
"energy_per_atom": -4.58832111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.17664222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.729000Z",
"spacegroup": 221
},
{
"id": "mp-1219116",
"created_at": "2022-09-04T14:41:53.862761Z",
"structure_string": "Sm3 Ho9 Ni12\n1.0\n4.176357 0.000000 0.000000\n0.000000 5.442166 0.000000\n0.000000 2.507155 21.179014\nSm Ho Ni\n3 9 12\ndirect\n0.500000 0.104000 0.059466 Sm\n0.500000 0.104404 0.559873 Sm\n0.000000 0.895490 0.440204 Sm\n0.000000 0.894865 0.940025 Ho\n0.500000 0.417479 0.393004 Ho\n0.500000 0.417016 0.893467 Ho\n0.000000 0.583015 0.106778 Ho\n0.000000 0.582679 0.607024 Ho\n0.500000 0.257213 0.227079 Ho\n0.500000 0.257084 0.727077 Ho\n0.000000 0.742744 0.272773 Ho\n0.000000 0.743269 0.772896 Ho\n0.500000 0.620549 0.011547 Ni\n0.500000 0.618652 0.512190 Ni\n0.000000 0.381353 0.487822 Ni\n0.000000 0.381932 0.987464 Ni\n0.500000 0.787744 0.179437 Ni\n0.500000 0.787871 0.679468 Ni\n0.000000 0.211998 0.320585 Ni\n0.000000 0.210854 0.821035 Ni\n0.500000 0.948945 0.344845 Ni\n0.500000 0.948283 0.845648 Ni\n0.000000 0.051328 0.155140 Ni\n0.000000 0.051231 0.655153 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Ho",
"Ni"
],
"chemical_system": "Ho-Ni-Sm",
"density": 9.106272749649746,
"density_atomic": 0.04985814358112181,
"volume": 481.3656962768929,
"volume_molar": 12.078549916728571,
"formula_full": "Sm3 Ho9 Ni12",
"formula_reduced": "SmHo3Ni4",
"formula_anonymous": "AB3C4",
"energy": -135.31985141,
"energy_per_atom": -5.638327142083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.31985141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.458000Z",
"spacegroup": 6
},
{
"id": "mp-978965",
"created_at": "2022-09-04T14:42:13.056929Z",
"structure_string": "Th3 Ni1\n1.0\n-2.318165 2.318165 4.957023\n2.318165 -2.318165 4.957023\n2.318165 2.318165 -4.957023\nTh Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Ni"
],
"chemical_system": "Ni-Th",
"density": 11.762936050655538,
"density_atomic": 0.0375396636437627,
"volume": 106.5539648399223,
"volume_molar": 16.042074370052575,
"formula_full": "Th3 Ni1",
"formula_reduced": "Th3Ni",
"formula_anonymous": "AB3",
"energy": -27.29962939,
"energy_per_atom": -6.8249073475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.29962939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.275000Z",
"spacegroup": 139
},
{
"id": "mp-780104",
"created_at": "2022-09-04T14:41:53.617485Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.761805 0.000000 0.000000\n-0.410752 5.732696 0.000000\n-0.071596 -0.023654 15.987293\nMn O F\n12 7 17\ndirect\n0.017679 0.846089 0.590563 Mn\n0.021915 0.144875 0.755643 Mn\n0.002328 0.842681 0.916440 Mn\n0.006322 0.843102 0.251447 Mn\n0.023646 0.166408 0.429345 Mn\n0.021348 0.169808 0.093062 Mn\n0.526008 0.668224 0.408066 Mn\n0.519936 0.665618 0.071747 Mn\n0.490871 0.683440 0.735956 Mn\n0.510311 0.342681 0.910953 Mn\n0.502348 0.347706 0.584114 Mn\n0.505894 0.342974 0.249438 Mn\n0.208205 0.891592 0.698072 O\n0.224187 0.109784 0.865692 O\n0.240035 0.109545 0.538285 O\n0.230531 0.111018 0.202989 O\n0.732441 0.610212 0.962942 O\n0.717015 0.619879 0.634496 O\n0.730770 0.611696 0.297622 O\n0.217835 0.883181 0.362320 F\n0.214076 0.882737 0.026270 F\n0.268431 0.609975 0.850214 F\n0.255295 0.388380 0.687130 F\n0.263405 0.600808 0.518031 F\n0.270403 0.385379 0.354023 F\n0.258960 0.609056 0.183951 F\n0.272109 0.384303 0.017819 F\n0.729963 0.376830 0.801063 F\n0.718846 0.381544 0.473580 F\n0.714394 0.383367 0.138736 F\n0.756511 0.880445 0.814506 F\n0.784358 0.879534 0.484268 F\n0.756371 0.123376 0.649918 F\n0.757511 0.110402 0.980256 F\n0.769780 0.885681 0.145412 F\n0.759965 0.107669 0.315630 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1634212490285005,
"density_atomic": 0.08248919161293372,
"volume": 436.4208121825679,
"volume_molar": 7.300521004324852,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.17508056,
"energy_per_atom": -7.477085571111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.49608056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.107000Z",
"spacegroup": 1
},
{
"id": "mp-21117",
"created_at": "2022-09-04T14:41:56.202611Z",
"structure_string": "Fe2 Ge4\n1.0\n-2.957240 2.957240 2.473958\n2.957240 -2.957240 2.473958\n2.957240 2.957240 -2.473958\nFe Ge\n2 4\ndirect\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.656966 0.156966 0.813932 Ge\n0.343034 0.843034 0.186068 Ge\n0.843034 0.656966 0.500000 Ge\n0.156966 0.343034 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge",
"density": 7.718265126335855,
"density_atomic": 0.06933073317069938,
"volume": 86.54170705547546,
"volume_molar": 8.686105691645972,
"formula_full": "Fe2 Ge4",
"formula_reduced": "FeGe2",
"formula_anonymous": "AB2",
"energy": -35.81210347,
"energy_per_atom": -5.968683911666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.81210347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4312466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.068000Z",
"spacegroup": 140
},
{
"id": "mp-8914",
"created_at": "2022-09-04T14:41:56.221994Z",
"structure_string": "Sr4 Ga4 Sn4\n1.0\n2.316614 -4.012494 0.000000\n2.316614 4.012494 0.000000\n0.000000 0.000000 18.797509\nSr Ga Sn\n4 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.750000 Sr\n0.666667 0.333333 0.838453 Ga\n0.333333 0.666667 0.338453 Ga\n0.666667 0.333333 0.661547 Ga\n0.333333 0.666667 0.161547 Ga\n0.333333 0.666667 0.616047 Sn\n0.666667 0.333333 0.116047 Sn\n0.666667 0.333333 0.383953 Sn\n0.333333 0.666667 0.883953 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Sn"
],
"chemical_system": "Ga-Sn-Sr",
"density": 5.24690487101312,
"density_atomic": 0.0343386230526277,
"volume": 349.460721870201,
"volume_molar": 17.53751380994634,
"formula_full": "Sr4 Ga4 Sn4",
"formula_reduced": "SrGaSn",
"formula_anonymous": "ABC",
"energy": -41.37104476,
"energy_per_atom": -3.447587063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.37104476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.205000Z",
"spacegroup": 194
},
{
"id": "mp-1217429",
"created_at": "2022-09-04T14:41:57.458100Z",
"structure_string": "Te16 Rh9\n1.0\n8.005805 0.000000 0.000000\n0.000000 8.818823 0.000000\n0.000000 1.934004 8.693188\nTe Rh\n16 9\ndirect\n0.748506 0.044771 0.783594 Te\n0.000000 0.298266 0.037952 Te\n0.500000 0.794879 0.536814 Te\n0.254579 0.542661 0.289301 Te\n0.251494 0.955229 0.216406 Te\n0.500000 0.205121 0.463186 Te\n0.000000 0.701734 0.962048 Te\n0.745421 0.457339 0.710699 Te\n0.000000 0.792164 0.541125 Te\n0.745421 0.542661 0.289301 Te\n0.500000 0.291449 0.041434 Te\n0.251494 0.044771 0.783594 Te\n0.500000 0.708551 0.958566 Te\n0.254579 0.457339 0.710699 Te\n0.000000 0.207836 0.458875 Te\n0.748506 0.955229 0.216406 Te\n0.500000 0.251140 0.754980 Rh\n0.745264 0.500000 0.000000 Rh\n0.244218 0.000000 0.500000 Rh\n0.000000 0.744136 0.255563 Rh\n0.500000 0.748860 0.245020 Rh\n0.755782 0.000000 0.500000 Rh\n0.254736 0.500000 0.000000 Rh\n0.000000 0.255864 0.744437 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 25,
"nelements": 2,
"elements": [
"Te",
"Rh"
],
"chemical_system": "Rh-Te",
"density": 8.029372983162315,
"density_atomic": 0.040732897382220676,
"volume": 613.7545229206341,
"volume_molar": 14.78446451645882,
"formula_full": "Te16 Rh9",
"formula_reduced": "Te16Rh9",
"formula_anonymous": "A9B16",
"energy": -133.18025209,
"energy_per_atom": -5.327210083600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.42825209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.965000Z",
"spacegroup": 10
}
]
}