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=-formula_anonymous&page=10200",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10198",
"results": [
{
"id": "mp-758441",
"created_at": "2022-09-04T14:42:37.723885Z",
"structure_string": "Li4 Ni5 O10\n1.0\n3.180624 -5.139311 -5.251268\n4.378919 2.388181 -0.043804\n2.813690 0.094586 4.945520\nLi Ni O\n4 5 10\ndirect\n0.246563 0.234116 0.809526 Li\n0.058319 0.848090 0.615877 Li\n0.741604 0.752068 0.183957 Li\n0.553589 0.365941 0.990518 Li\n0.997481 0.002579 0.995978 Ni\n0.198831 0.397881 0.203518 Ni\n0.601072 0.201820 0.596552 Ni\n0.399958 0.799901 0.399937 Ni\n0.802564 0.597541 0.804075 Ni\n0.418028 0.210855 0.215511 O\n0.212392 0.820130 0.002910 O\n0.023042 0.419608 0.813691 O\n0.381739 0.389228 0.584204 O\n0.828859 0.010427 0.634580 O\n0.169230 0.984591 0.357307 O\n0.630780 0.615415 0.442710 O\n0.971317 0.589350 0.165608 O\n0.776888 0.180595 0.986336 O\n0.587645 0.779669 0.797108 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.37569447385081,
"density_atomic": 0.10404071131267317,
"volume": 182.62081987213034,
"volume_molar": 5.788254120929336,
"formula_full": "Li4 Ni5 O10",
"formula_reduced": "Li4(NiO2)5",
"formula_anonymous": "A4B5C10",
"energy": -111.30985138,
"energy_per_atom": -5.858413230526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.73485138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.741000Z",
"spacegroup": 2
},
{
"id": "mp-1202645",
"created_at": "2022-09-04T14:47:20.832910Z",
"structure_string": "Y10 Si20 Ir8\n1.0\n12.661642 0.000000 0.000000\n0.000000 12.661642 0.000000\n0.000000 0.000000 4.285216\nY Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.675762 0.175762 0.500000 Y\n0.324238 0.824238 0.500000 Y\n0.175762 0.324238 0.500000 Y\n0.824238 0.675762 0.500000 Y\n0.883625 0.383625 0.500000 Y\n0.116375 0.616375 0.500000 Y\n0.383625 0.116375 0.500000 Y\n0.616375 0.883625 0.500000 Y\n0.566122 0.066122 0.000000 Si\n0.433878 0.933878 0.000000 Si\n0.066122 0.433878 0.000000 Si\n0.933878 0.566122 0.000000 Si\n0.663509 0.700417 0.000000 Si\n0.336491 0.299583 0.000000 Si\n0.163509 0.799583 0.000000 Si\n0.836491 0.200417 0.000000 Si\n0.299583 0.663509 0.000000 Si\n0.700417 0.336491 0.000000 Si\n0.200417 0.163509 0.000000 Si\n0.799583 0.836491 0.000000 Si\n0.657331 0.503332 0.500000 Si\n0.342669 0.496668 0.500000 Si\n0.157331 0.996668 0.500000 Si\n0.842669 0.003332 0.500000 Si\n0.496668 0.657331 0.500000 Si\n0.503332 0.342669 0.500000 Si\n0.003332 0.157331 0.500000 Si\n0.996668 0.842669 0.500000 Si\n0.745392 0.520545 0.000000 Ir\n0.254608 0.479455 0.000000 Ir\n0.245392 0.979455 0.000000 Ir\n0.754608 0.020545 0.000000 Ir\n0.479455 0.745392 0.000000 Ir\n0.520545 0.254608 0.000000 Ir\n0.020545 0.245392 0.000000 Ir\n0.979455 0.754608 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Y",
"density": 7.223542525878478,
"density_atomic": 0.055313459152741114,
"volume": 686.9937368239403,
"volume_molar": 10.887297327347799,
"formula_full": "Y10 Si20 Ir8",
"formula_reduced": "Y5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -276.5453872,
"energy_per_atom": -7.277510189473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.9653872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.070000Z",
"spacegroup": 127
},
{
"id": "mp-1200738",
"created_at": "2022-09-04T14:47:56.533162Z",
"structure_string": "Pr10 Sn20 Rh8\n1.0\n14.273749 0.000000 0.000000\n0.000000 14.273749 0.000000\n0.000000 0.000000 4.655361\nPr Sn Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.677948 0.177948 0.500000 Pr\n0.322052 0.822052 0.500000 Pr\n0.177948 0.322052 0.500000 Pr\n0.822052 0.677948 0.500000 Pr\n0.887981 0.387981 0.500000 Pr\n0.112019 0.612019 0.500000 Pr\n0.387981 0.112019 0.500000 Pr\n0.612019 0.887981 0.500000 Pr\n0.569351 0.069351 0.000000 Sn\n0.430649 0.930649 0.000000 Sn\n0.069351 0.430649 0.000000 Sn\n0.930649 0.569351 0.000000 Sn\n0.654098 0.697587 0.000000 Sn\n0.345902 0.302413 0.000000 Sn\n0.154098 0.802413 0.000000 Sn\n0.845902 0.197587 0.000000 Sn\n0.302413 0.654098 0.000000 Sn\n0.697587 0.345902 0.000000 Sn\n0.197587 0.154098 0.000000 Sn\n0.802413 0.845902 0.000000 Sn\n0.663761 0.504927 0.500000 Sn\n0.336239 0.495073 0.500000 Sn\n0.163761 0.995073 0.500000 Sn\n0.836239 0.004927 0.500000 Sn\n0.495073 0.663761 0.500000 Sn\n0.504927 0.336239 0.500000 Sn\n0.004927 0.163761 0.500000 Sn\n0.995073 0.836239 0.500000 Sn\n0.746248 0.527638 0.000000 Rh\n0.253752 0.472362 0.000000 Rh\n0.246248 0.972362 0.000000 Rh\n0.753752 0.027638 0.000000 Rh\n0.472362 0.746248 0.000000 Rh\n0.527638 0.253752 0.000000 Rh\n0.027638 0.246248 0.000000 Rh\n0.972362 0.753752 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Rh"
],
"chemical_system": "Pr-Rh-Sn",
"density": 8.06478196624103,
"density_atomic": 0.04006398287417761,
"volume": 948.4828335550256,
"volume_molar": 15.031308242400039,
"formula_full": "Pr10 Sn20 Rh8",
"formula_reduced": "Pr5(Sn5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -214.86593803,
"energy_per_atom": -5.654366790263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.86593803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.886000Z",
"spacegroup": 127
},
{
"id": "mp-1207788",
"created_at": "2022-09-04T14:40:09.154483Z",
"structure_string": "Y10 Co8 Ge20\n1.0\n12.797665 0.000000 0.000000\n0.000000 12.797665 0.000000\n0.000000 0.000000 4.199830\nY Co Ge\n10 8 20\ndirect\n0.111903 0.611903 0.500000 Y\n0.888097 0.388097 0.500000 Y\n0.611903 0.888097 0.500000 Y\n0.388097 0.111903 0.500000 Y\n0.677341 0.177341 0.500000 Y\n0.322659 0.822659 0.500000 Y\n0.177341 0.322659 0.500000 Y\n0.822659 0.677341 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.025501 0.244755 0.000000 Co\n0.974499 0.755245 0.000000 Co\n0.244755 0.974499 0.000000 Co\n0.525501 0.255245 0.000000 Co\n0.755245 0.025501 0.000000 Co\n0.474499 0.744755 0.000000 Co\n0.744755 0.525501 0.000000 Co\n0.255245 0.474499 0.000000 Co\n0.568610 0.068610 0.000000 Ge\n0.431390 0.931390 0.000000 Ge\n0.068610 0.431390 0.000000 Ge\n0.931390 0.568610 0.000000 Ge\n0.197865 0.154818 0.000000 Ge\n0.802135 0.845182 0.000000 Ge\n0.154818 0.802135 0.000000 Ge\n0.697865 0.345182 0.000000 Ge\n0.845182 0.197865 0.000000 Ge\n0.302135 0.654818 0.000000 Ge\n0.654818 0.697865 0.000000 Ge\n0.345182 0.302135 0.000000 Ge\n0.003723 0.167027 0.500000 Ge\n0.996277 0.832973 0.500000 Ge\n0.167027 0.996277 0.500000 Ge\n0.503723 0.332973 0.500000 Ge\n0.832973 0.003723 0.500000 Ge\n0.496277 0.667027 0.500000 Ge\n0.667027 0.503723 0.500000 Ge\n0.332973 0.496277 0.500000 Ge\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Y",
"density": 6.791655852426284,
"density_atomic": 0.05524467333973177,
"volume": 687.8491210603382,
"volume_molar": 10.900853233335887,
"formula_full": "Y10 Co8 Ge20",
"formula_reduced": "Y5(Co2Ge5)2",
"formula_anonymous": "A4B5C10",
"energy": -237.11550398,
"energy_per_atom": -6.23988168368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.11550398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.518000Z",
"spacegroup": 127
},
{
"id": "mp-1200835",
"created_at": "2022-09-04T14:42:38.790883Z",
"structure_string": "Tb10 Ge20 Ir8\n1.0\n13.047594 0.000000 0.000000\n0.000000 13.047594 0.000000\n0.000000 0.000000 4.366352\nTb Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.674671 0.174671 0.500000 Tb\n0.325329 0.825329 0.500000 Tb\n0.174671 0.325329 0.500000 Tb\n0.825329 0.674671 0.500000 Tb\n0.883859 0.383859 0.500000 Tb\n0.116141 0.616141 0.500000 Tb\n0.383859 0.116141 0.500000 Tb\n0.616141 0.883859 0.500000 Tb\n0.566720 0.066720 0.000000 Ge\n0.433280 0.933280 0.000000 Ge\n0.066720 0.433280 0.000000 Ge\n0.933280 0.566720 0.000000 Ge\n0.662584 0.700444 0.000000 Ge\n0.337416 0.299556 0.000000 Ge\n0.162584 0.799556 0.000000 Ge\n0.837416 0.200444 0.000000 Ge\n0.299556 0.662584 0.000000 Ge\n0.700444 0.337416 0.000000 Ge\n0.200444 0.162584 0.000000 Ge\n0.799556 0.837416 0.000000 Ge\n0.657378 0.508088 0.500000 Ge\n0.342622 0.491912 0.500000 Ge\n0.157378 0.991912 0.500000 Ge\n0.842622 0.008088 0.500000 Ge\n0.491912 0.657378 0.500000 Ge\n0.508088 0.342622 0.500000 Ge\n0.008088 0.157378 0.500000 Ge\n0.991912 0.842622 0.500000 Ge\n0.745917 0.521584 0.000000 Ir\n0.254083 0.478416 0.000000 Ir\n0.245917 0.978416 0.000000 Ir\n0.754083 0.021584 0.000000 Ir\n0.478416 0.745917 0.000000 Ir\n0.521584 0.254083 0.000000 Ir\n0.021584 0.245917 0.000000 Ir\n0.978416 0.754083 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tb",
"density": 10.230927372854826,
"density_atomic": 0.0511215465493884,
"volume": 743.3264946960925,
"volume_molar": 11.780044162361218,
"formula_full": "Tb10 Ge20 Ir8",
"formula_reduced": "Tb5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -239.23445999,
"energy_per_atom": -6.295643683947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.23445999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.011000Z",
"spacegroup": 127
},
{
"id": "mp-757628",
"created_at": "2022-09-04T14:42:42.479012Z",
"structure_string": "Li8 Mn10 O20\n1.0\n6.585002 0.000000 0.000000\n-0.148041 7.951183 0.000000\n-3.281585 -0.845796 7.203735\nLi Mn O\n8 10 20\ndirect\n0.317775 0.798591 0.235455 Li\n0.393626 0.904213 0.589586 Li\n0.759578 0.750376 0.513256 Li\n0.240422 0.249624 0.486744 Li\n0.606374 0.095787 0.410414 Li\n0.682225 0.201409 0.764545 Li\n0.906171 0.408082 0.583697 Li\n0.093829 0.591918 0.416303 Li\n0.853165 0.847520 0.892278 Mn\n0.146835 0.152480 0.107722 Mn\n0.043392 0.048242 0.689199 Mn\n0.956608 0.951758 0.310801 Mn\n0.500000 0.000000 0.000000 Mn\n0.539397 0.547745 0.690971 Mn\n0.460603 0.452255 0.309029 Mn\n0.000000 0.500000 0.000000 Mn\n0.347000 0.351720 0.882499 Mn\n0.653000 0.648280 0.117501 Mn\n0.253003 0.015194 0.345721 O\n0.746997 0.984806 0.654279 O\n0.635121 0.893660 0.241102 O\n0.149464 0.948642 0.934941 O\n0.056453 0.850949 0.534368 O\n0.149010 0.374909 0.240124 O\n0.555768 0.760978 0.863978 O\n0.647280 0.428067 0.913852 O\n0.567835 0.347044 0.533949 O\n0.444232 0.239022 0.136022 O\n0.038462 0.273194 0.832133 O\n0.943547 0.149051 0.465632 O\n0.850536 0.051358 0.065059 O\n0.961538 0.726806 0.167867 O\n0.364879 0.106340 0.758898 O\n0.432165 0.652956 0.466051 O\n0.352720 0.571933 0.086148 O\n0.850990 0.625091 0.759876 O\n0.750308 0.538249 0.343541 O\n0.249692 0.461751 0.656459 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0718973525214475,
"density_atomic": 0.10074841167072547,
"volume": 377.17716209953596,
"volume_molar": 5.97740516215985,
"formula_full": "Li8 Mn10 O20",
"formula_reduced": "Li4Mn5O10",
"formula_anonymous": "A4B5C10",
"energy": -284.91921894,
"energy_per_atom": -7.49787418263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.49921894,
"band_gap": 0.4822999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.827000Z",
"spacegroup": 2
},
{
"id": "mp-1203614",
"created_at": "2022-09-04T14:43:21.185454Z",
"structure_string": "Er10 Ge20 Ir8\n1.0\n13.012437 0.000000 0.000000\n0.000000 13.012437 0.000000\n0.000000 0.000000 4.327216\nEr Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.673963 0.173963 0.500000 Er\n0.326037 0.826037 0.500000 Er\n0.173963 0.326037 0.500000 Er\n0.826037 0.673963 0.500000 Er\n0.884295 0.384295 0.500000 Er\n0.115705 0.615705 0.500000 Er\n0.384295 0.115705 0.500000 Er\n0.615705 0.884295 0.500000 Er\n0.566317 0.066317 0.000000 Ge\n0.433683 0.933683 0.000000 Ge\n0.066317 0.433683 0.000000 Ge\n0.933683 0.566317 0.000000 Ge\n0.663232 0.700085 0.000000 Ge\n0.336768 0.299915 0.000000 Ge\n0.163232 0.799915 0.000000 Ge\n0.836768 0.200085 0.000000 Ge\n0.299915 0.663232 0.000000 Ge\n0.700085 0.336768 0.000000 Ge\n0.200085 0.163232 0.000000 Ge\n0.799915 0.836768 0.000000 Ge\n0.655913 0.509012 0.500000 Ge\n0.344087 0.490988 0.500000 Ge\n0.155913 0.990988 0.500000 Ge\n0.844087 0.009012 0.500000 Ge\n0.490988 0.655913 0.500000 Ge\n0.509012 0.344087 0.500000 Ge\n0.009012 0.155913 0.500000 Ge\n0.990988 0.844087 0.500000 Ge\n0.746550 0.520946 0.000000 Ir\n0.253450 0.479054 0.000000 Ir\n0.246550 0.979054 0.000000 Ir\n0.753450 0.020946 0.000000 Ir\n0.479054 0.746550 0.000000 Ir\n0.520946 0.253450 0.000000 Ir\n0.020946 0.246550 0.000000 Ir\n0.979054 0.753450 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 10.568184677953083,
"density_atomic": 0.05186301287487175,
"volume": 732.6994305495016,
"volume_molar": 11.611629225107745,
"formula_full": "Er10 Ge20 Ir8",
"formula_reduced": "Er5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -235.76233452,
"energy_per_atom": -6.204271961052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.76233452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.131000Z",
"spacegroup": 127
},
{
"id": "mp-1207588",
"created_at": "2022-09-04T14:42:59.162309Z",
"structure_string": "Yb10 Si20 Ir8\n1.0\n12.620698 0.000000 0.000000\n0.000000 12.620698 0.000000\n0.000000 0.000000 4.301544\nYb Si Ir\n10 20 8\ndirect\n0.113075 0.613075 0.500000 Yb\n0.886925 0.386925 0.500000 Yb\n0.613075 0.886925 0.500000 Yb\n0.386925 0.113075 0.500000 Yb\n0.673386 0.173386 0.500000 Yb\n0.326614 0.826614 0.500000 Yb\n0.173386 0.326614 0.500000 Yb\n0.826614 0.673386 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.566645 0.066645 0.000000 Si\n0.433355 0.933355 0.000000 Si\n0.066645 0.433355 0.000000 Si\n0.933355 0.566645 0.000000 Si\n0.197233 0.163293 0.000000 Si\n0.802767 0.836707 0.000000 Si\n0.163293 0.802767 0.000000 Si\n0.697233 0.336707 0.000000 Si\n0.836707 0.197233 0.000000 Si\n0.302767 0.663293 0.000000 Si\n0.663293 0.697233 0.000000 Si\n0.336707 0.302767 0.000000 Si\n0.003081 0.151497 0.500000 Si\n0.996919 0.848503 0.500000 Si\n0.151497 0.996919 0.500000 Si\n0.503081 0.348503 0.500000 Si\n0.848503 0.003081 0.500000 Si\n0.496919 0.651497 0.500000 Si\n0.651497 0.503081 0.500000 Si\n0.348503 0.496919 0.500000 Si\n0.017916 0.245444 0.000000 Ir\n0.982084 0.754556 0.000000 Ir\n0.245444 0.982084 0.000000 Ir\n0.517916 0.254556 0.000000 Ir\n0.754556 0.017916 0.000000 Ir\n0.482084 0.745444 0.000000 Ir\n0.745444 0.517916 0.000000 Ir\n0.254556 0.482084 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Yb",
"density": 9.281951390175527,
"density_atomic": 0.05546161065224034,
"volume": 685.1586088667804,
"volume_molar": 10.858214698740882,
"formula_full": "Yb10 Si20 Ir8",
"formula_reduced": "Yb5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -219.17012437000005,
"energy_per_atom": -5.767634851842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.59012437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.202000Z",
"spacegroup": 127
},
{
"id": "mp-1196530",
"created_at": "2022-09-04T14:46:33.738466Z",
"structure_string": "Lu10 Ge20 Ir8\n1.0\n12.978069 0.000000 0.000000\n0.000000 12.978069 0.000000\n0.000000 0.000000 4.294708\nLu Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.673928 0.173928 0.500000 Lu\n0.326072 0.826072 0.500000 Lu\n0.173928 0.326072 0.500000 Lu\n0.826072 0.673928 0.500000 Lu\n0.884125 0.384125 0.500000 Lu\n0.115875 0.615875 0.500000 Lu\n0.384125 0.115875 0.500000 Lu\n0.615875 0.884125 0.500000 Lu\n0.566206 0.066206 0.000000 Ge\n0.433794 0.933794 0.000000 Ge\n0.066206 0.433794 0.000000 Ge\n0.933794 0.566206 0.000000 Ge\n0.663401 0.700139 0.000000 Ge\n0.336599 0.299861 0.000000 Ge\n0.163401 0.799861 0.000000 Ge\n0.836599 0.200139 0.000000 Ge\n0.299861 0.663401 0.000000 Ge\n0.700139 0.336599 0.000000 Ge\n0.200139 0.163401 0.000000 Ge\n0.799861 0.836599 0.000000 Ge\n0.654370 0.509101 0.500000 Ge\n0.345630 0.490899 0.500000 Ge\n0.154370 0.990899 0.500000 Ge\n0.845630 0.009101 0.500000 Ge\n0.490899 0.654370 0.500000 Ge\n0.509101 0.345630 0.500000 Ge\n0.009101 0.154370 0.500000 Ge\n0.990899 0.845630 0.500000 Ge\n0.746969 0.520868 0.000000 Ir\n0.253031 0.479132 0.000000 Ir\n0.246968 0.979132 0.000000 Ir\n0.753031 0.020868 0.000000 Ir\n0.479132 0.746969 0.000000 Ir\n0.520868 0.253031 0.000000 Ir\n0.020868 0.246968 0.000000 Ir\n0.979132 0.753031 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Lu",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Lu",
"density": 10.88159390570656,
"density_atomic": 0.0525327090891582,
"volume": 723.3588493505375,
"volume_molar": 11.463602133633083,
"formula_full": "Lu10 Ge20 Ir8",
"formula_reduced": "Lu5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -236.22076595,
"energy_per_atom": -6.216335946052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.22076595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.075000Z",
"spacegroup": 127
},
{
"id": "mp-752950",
"created_at": "2022-09-04T14:47:14.248218Z",
"structure_string": "Li4 Fe5 O10\n1.0\n5.165407 0.000000 0.000000\n0.954073 5.083181 0.000000\n2.524887 2.151576 7.177466\nLi Fe O\n4 5 10\ndirect\n0.221267 0.501914 0.575814 Li\n0.506506 0.016916 0.492015 Li\n0.611395 0.505664 0.776966 Li\n0.783818 0.505405 0.403973 Li\n0.105978 0.982195 0.310746 Fe\n0.001306 0.495560 0.007298 Fe\n0.684266 0.009337 0.112603 Fe\n0.302591 0.995200 0.893087 Fe\n0.894995 0.999299 0.689755 Fe\n0.036750 0.763607 0.139215 O\n0.110212 0.216118 0.479222 O\n0.337364 0.224467 0.050000 O\n0.224397 0.750556 0.769009 O\n0.455907 0.786929 0.340903 O\n0.552537 0.225687 0.664240 O\n0.786025 0.244869 0.234985 O\n0.677133 0.779978 0.927655 O\n0.867146 0.763755 0.545516 O\n0.950596 0.242747 0.861923 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.114706887040084,
"density_atomic": 0.1008189885500629,
"volume": 188.45656233265342,
"volume_molar": 5.973220765857646,
"formula_full": "Li4 Fe5 O10",
"formula_reduced": "Li4(FeO2)5",
"formula_anonymous": "A4B5C10",
"energy": -133.86102892,
"energy_per_atom": -7.045317311578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.71102892,
"band_gap": 0.3372999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9994286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.381000Z",
"spacegroup": 1
},
{
"id": "mp-1198939",
"created_at": "2022-09-04T14:47:01.951932Z",
"structure_string": "Tm10 Ge20 Os8\n1.0\n13.102132 0.000000 0.000000\n0.000000 13.102132 0.000000\n0.000000 0.000000 4.234890\nTm Ge Os\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Tm\n0.671355 0.171355 0.500000 Tm\n0.328645 0.828645 0.500000 Tm\n0.171355 0.328645 0.500000 Tm\n0.828645 0.671355 0.500000 Tm\n0.883555 0.383555 0.500000 Tm\n0.116445 0.616445 0.500000 Tm\n0.383555 0.116445 0.500000 Tm\n0.616445 0.883555 0.500000 Tm\n0.566921 0.066921 0.000000 Ge\n0.433079 0.933079 0.000000 Ge\n0.066921 0.433079 0.000000 Ge\n0.933079 0.566921 0.000000 Ge\n0.664052 0.698136 0.000000 Ge\n0.335948 0.301864 0.000000 Ge\n0.164052 0.801864 0.000000 Ge\n0.835948 0.198136 0.000000 Ge\n0.301864 0.664052 0.000000 Ge\n0.698136 0.335948 0.000000 Ge\n0.198136 0.164052 0.000000 Ge\n0.801864 0.835948 0.000000 Ge\n0.655469 0.508256 0.500000 Ge\n0.344531 0.491744 0.500000 Ge\n0.155469 0.991744 0.500000 Ge\n0.844531 0.008256 0.500000 Ge\n0.491744 0.655469 0.500000 Ge\n0.508256 0.344531 0.500000 Ge\n0.008256 0.155469 0.500000 Ge\n0.991744 0.844531 0.500000 Ge\n0.748481 0.518075 0.000000 Os\n0.251519 0.481925 0.000000 Os\n0.248481 0.981925 0.000000 Os\n0.751519 0.018075 0.000000 Os\n0.481925 0.748481 0.000000 Os\n0.518075 0.251519 0.000000 Os\n0.018075 0.248481 0.000000 Os\n0.981925 0.751519 0.000000 Os\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Tm",
"density": 10.653195507783895,
"density_atomic": 0.05227060435600955,
"volume": 726.9860463289466,
"volume_molar": 11.521085004075783,
"formula_full": "Tm10 Ge20 Os8",
"formula_reduced": "Tm5(Ge5Os2)2",
"formula_anonymous": "A4B5C10",
"energy": -247.15871577,
"energy_per_atom": -6.504176730789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.15871577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.058000Z",
"spacegroup": 127
},
{
"id": "mp-1198165",
"created_at": "2022-09-04T14:45:17.899917Z",
"structure_string": "Tm10 Ge20 Ir8\n1.0\n12.993288 0.000000 0.000000\n0.000000 12.993288 0.000000\n0.000000 0.000000 4.292879\nTm Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Tm\n0.674646 0.174646 0.500000 Tm\n0.325354 0.825354 0.500000 Tm\n0.174646 0.325354 0.500000 Tm\n0.825354 0.674646 0.500000 Tm\n0.882759 0.382759 0.500000 Tm\n0.117241 0.617241 0.500000 Tm\n0.382759 0.117241 0.500000 Tm\n0.617241 0.882759 0.500000 Tm\n0.566423 0.066423 0.000000 Ge\n0.433577 0.933577 0.000000 Ge\n0.066423 0.433577 0.000000 Ge\n0.933577 0.566423 0.000000 Ge\n0.663103 0.700269 0.000000 Ge\n0.336897 0.299731 0.000000 Ge\n0.163103 0.799731 0.000000 Ge\n0.836897 0.200269 0.000000 Ge\n0.299731 0.663103 0.000000 Ge\n0.700269 0.336897 0.000000 Ge\n0.200269 0.163103 0.000000 Ge\n0.799731 0.836897 0.000000 Ge\n0.653938 0.507983 0.500000 Ge\n0.346062 0.492017 0.500000 Ge\n0.153938 0.992017 0.500000 Ge\n0.846062 0.007983 0.500000 Ge\n0.492017 0.653938 0.500000 Ge\n0.507983 0.346062 0.500000 Ge\n0.007983 0.153938 0.500000 Ge\n0.992017 0.846062 0.500000 Ge\n0.746951 0.521317 0.000000 Ir\n0.253049 0.478683 0.000000 Ir\n0.246951 0.978683 0.000000 Ir\n0.753049 0.021317 0.000000 Ir\n0.478683 0.746951 0.000000 Ir\n0.521317 0.253049 0.000000 Ir\n0.021317 0.246951 0.000000 Ir\n0.978683 0.753049 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tm",
"density": 10.722519905511358,
"density_atomic": 0.05243204773683816,
"volume": 724.7475854982034,
"volume_molar": 11.485610461421883,
"formula_full": "Tm10 Ge20 Ir8",
"formula_reduced": "Tm5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -236.59802897,
"energy_per_atom": -6.226263920263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.59802897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0270969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.506000Z",
"spacegroup": 127
}
]
}