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_per_atom&page=10411",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10409",
"results": [
{
"id": "mp-1217573",
"created_at": "2022-09-04T14:43:52.058119Z",
"structure_string": "Tb1 Al3 Ag1\n1.0\n0.000000 -4.191552 0.000000\n-4.185423 0.000000 0.000000\n-2.092711 -2.095776 -5.655151\nTb Al Ag\n1 3 1\ndirect\n0.000161 0.000161 0.999678 Tb\n0.249392 0.749392 0.501215 Al\n0.609722 0.609722 0.780557 Al\n0.390155 0.390155 0.219690 Al\n0.750570 0.250570 0.498860 Ag\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Tb",
"density": 5.820268714749841,
"density_atomic": 0.05039780058758296,
"volume": 99.210678674575,
"volume_molar": 11.949213437468417,
"formula_full": "Tb1 Al3 Ag1",
"formula_reduced": "TbAl3Ag",
"formula_anonymous": "ABC3",
"energy": -20.48537666,
"energy_per_atom": -4.097075332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.48537666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.738000Z",
"spacegroup": 119
},
{
"id": "mp-1187504",
"created_at": "2022-09-04T14:47:17.110466Z",
"structure_string": "Yb1 Sm1 Au2\n1.0\n0.000000 3.626123 3.626123\n3.626123 0.000000 3.626123\n3.626123 3.626123 0.000000\nYb Sm Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"Au"
],
"chemical_system": "Au-Sm-Yb",
"density": 12.491436980677255,
"density_atomic": 0.04194714440659456,
"volume": 95.35810021363827,
"volume_molar": 14.356497552317894,
"formula_full": "Yb1 Sm1 Au2",
"formula_reduced": "YbSmAu2",
"formula_anonymous": "ABC2",
"energy": -16.387613,
"energy_per_atom": -4.09690325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.387613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.801000Z",
"spacegroup": 225
},
{
"id": "mp-1190320",
"created_at": "2022-09-04T14:41:36.480055Z",
"structure_string": "Al12 Ge10\n1.0\n5.137597 -5.763429 0.000000\n5.137597 5.763429 0.000000\n-1.327901 0.000000 7.605833\nAl Ge\n12 10\ndirect\n0.016129 0.928439 0.331350 Al\n0.331350 0.016129 0.928439 Al\n0.928439 0.331350 0.016129 Al\n0.831350 0.428439 0.516129 Al\n0.516129 0.831350 0.428439 Al\n0.428439 0.516129 0.831350 Al\n0.983871 0.071561 0.668650 Al\n0.668650 0.983871 0.071561 Al\n0.071561 0.668650 0.983871 Al\n0.168650 0.571561 0.483871 Al\n0.483871 0.168650 0.571561 Al\n0.571561 0.483871 0.168650 Al\n0.897531 0.602469 0.250000 Ge\n0.250000 0.897531 0.602469 Ge\n0.602469 0.250000 0.897531 Ge\n0.750000 0.102469 0.397531 Ge\n0.397531 0.750000 0.102469 Ge\n0.102469 0.397531 0.750000 Ge\n0.357031 0.357031 0.357031 Ge\n0.857031 0.857031 0.857031 Ge\n0.642969 0.642969 0.642969 Ge\n0.142969 0.142969 0.142969 Ge\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Al",
"Ge"
],
"chemical_system": "Al-Ge",
"density": 3.871635308996453,
"density_atomic": 0.04884329090713369,
"volume": 450.4201005175686,
"volume_molar": 12.329514756591577,
"formula_full": "Al12 Ge10",
"formula_reduced": "Al6Ge5",
"formula_anonymous": "A5B6",
"energy": -90.13112775,
"energy_per_atom": -4.096869443181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.13112775,
"band_gap": 0.4901,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.468000Z",
"spacegroup": 167
},
{
"id": "mp-568895",
"created_at": "2022-09-04T14:44:56.297717Z",
"structure_string": "Ba2 Sb2 Au2\n1.0\n2.422776 -4.196370 0.000000\n2.422776 4.196370 0.000000\n0.000000 0.000000 9.478305\nBa Sb Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Au"
],
"chemical_system": "Au-Ba-Sb",
"density": 7.85863720798812,
"density_atomic": 0.031131750312844927,
"volume": 192.72928568762183,
"volume_molar": 19.34404811641853,
"formula_full": "Ba2 Sb2 Au2",
"formula_reduced": "BaSbAu",
"formula_anonymous": "ABC",
"energy": -24.58054387,
"energy_per_atom": -4.096757311666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.19654387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.441000Z",
"spacegroup": 194
},
{
"id": "mp-1078515",
"created_at": "2022-09-04T14:41:17.895819Z",
"structure_string": "Li2 Tb2 Sn4\n1.0\n2.175570 -9.549210 0.000000\n2.175570 9.549210 0.000000\n0.000000 0.000000 4.533724\nLi Tb Sn\n2 2 4\ndirect\n0.826640 0.173360 0.250000 Li\n0.173360 0.826640 0.750000 Li\n0.606084 0.393916 0.250000 Tb\n0.393916 0.606084 0.750000 Tb\n0.956338 0.043662 0.250000 Sn\n0.043662 0.956338 0.750000 Sn\n0.247589 0.752411 0.250000 Sn\n0.752411 0.247589 0.750000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Tb",
"Sn"
],
"chemical_system": "Li-Sn-Tb",
"density": 7.109958020731572,
"density_atomic": 0.042468254145803075,
"volume": 188.3760036975902,
"volume_molar": 14.180335125914608,
"formula_full": "Li2 Tb2 Sn4",
"formula_reduced": "LiTbSn2",
"formula_anonymous": "ABC2",
"energy": -32.77342603,
"energy_per_atom": -4.09667825375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77342603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.054000Z",
"spacegroup": 63
},
{
"id": "mp-1226521",
"created_at": "2022-09-04T14:41:08.222227Z",
"structure_string": "Ce1 Mg2 Fe1\n1.0\n0.000000 3.512029 3.512029\n3.512029 0.000000 3.512029\n3.512029 3.512029 0.000000\nCe Mg Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Fe"
],
"chemical_system": "Ce-Fe-Mg",
"density": 4.68759174743158,
"density_atomic": 0.04616955785960363,
"volume": 86.63717361477761,
"volume_molar": 13.04353136391872,
"formula_full": "Ce1 Mg2 Fe1",
"formula_reduced": "CeMg2Fe",
"formula_anonymous": "ABC2",
"energy": -16.38614229,
"energy_per_atom": -4.0965355725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.38614229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7318909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.481000Z",
"spacegroup": 225
},
{
"id": "mp-1407206",
"created_at": "2022-09-04T14:48:05.752490Z",
"structure_string": "Li2 B2 H8\n1.0\n4.072911 0.000000 0.000000\n-0.000264 4.080363 0.000000\n-0.010607 -0.019123 5.066643\nLi B H\n2 2 8\ndirect\n0.748214 0.759068 0.749589 Li\n0.251786 0.240932 0.250411 Li\n0.257685 0.244246 0.751489 B\n0.742315 0.755754 0.248511 B\n0.757361 0.507400 0.388262 H\n0.995557 0.748982 0.109633 H\n0.756012 0.001259 0.381695 H\n0.243988 0.998741 0.618305 H\n0.004443 0.251018 0.890367 H\n0.505484 0.249968 0.887766 H\n0.242639 0.492600 0.611738 H\n0.494516 0.750032 0.112234 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.8591874231450204,
"density_atomic": 0.14251389851492313,
"volume": 84.20231377463467,
"volume_molar": 4.225651548904475,
"formula_full": "Li2 B2 H8",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -49.158293920000006,
"energy_per_atom": -4.096524493333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.72629392,
"band_gap": 5.483,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.093000Z",
"spacegroup": 11
},
{
"id": "mp-1096720",
"created_at": "2022-09-04T14:43:07.709506Z",
"structure_string": "Mn1 Cu1 Pt2\n1.0\n-4.604996 5.178936 7.163943\n4.604996 -5.178936 7.163943\n4.604996 5.178936 -7.163943\nMn Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.000000 0.242925 0.242925 Pt\n0.000000 0.757075 0.757075 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"Pt"
],
"chemical_system": "Cu-Mn-Pt",
"density": 1.2359132204203622,
"density_atomic": 0.005852993972009619,
"volume": 683.4109208259792,
"volume_molar": 102.88991905338156,
"formula_full": "Mn1 Cu1 Pt2",
"formula_reduced": "MnCuPt2",
"formula_anonymous": "ABC2",
"energy": -16.3859723,
"energy_per_atom": -4.096493075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.3859723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.035000Z",
"spacegroup": 71
},
{
"id": "mp-27800",
"created_at": "2022-09-04T14:43:59.264604Z",
"structure_string": "K8 Ge46\n1.0\n11.103330 0.000000 0.000000\n0.000000 11.103330 0.000000\n0.000000 0.000000 11.103330\nK Ge\n8 46\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.500000 0.000000 K\n0.750000 0.500000 0.000000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.750000 0.500000 K\n0.000000 0.250000 0.500000 K\n0.250000 0.000000 0.500000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.184455 0.184455 0.184455 Ge\n0.684455 0.315545 0.684455 Ge\n0.684455 0.684455 0.315545 Ge\n0.315545 0.684455 0.684455 Ge\n0.815545 0.815545 0.184455 Ge\n0.184455 0.815545 0.815545 Ge\n0.815545 0.184455 0.815545 Ge\n0.315545 0.315545 0.315545 Ge\n0.815545 0.815545 0.815545 Ge\n0.315545 0.684455 0.315545 Ge\n0.315545 0.315545 0.684455 Ge\n0.684455 0.315545 0.315545 Ge\n0.184455 0.184455 0.815545 Ge\n0.815545 0.184455 0.184455 Ge\n0.184455 0.815545 0.184455 Ge\n0.684455 0.684455 0.684455 Ge\n0.000000 0.306287 0.118958 Ge\n0.500000 0.381042 0.806287 Ge\n0.500000 0.618958 0.193713 Ge\n0.618958 0.806287 0.500000 Ge\n0.381042 0.806287 0.500000 Ge\n0.193713 0.500000 0.618958 Ge\n0.806287 0.500000 0.618958 Ge\n0.118958 0.000000 0.306287 Ge\n0.306287 0.118958 0.000000 Ge\n0.693713 0.881042 0.000000 Ge\n0.118958 0.000000 0.693713 Ge\n0.693713 0.118958 0.000000 Ge\n0.881042 0.000000 0.306287 Ge\n0.881042 0.000000 0.693713 Ge\n0.306287 0.881042 0.000000 Ge\n0.000000 0.693713 0.881042 Ge\n0.000000 0.306287 0.881042 Ge\n0.000000 0.693713 0.118958 Ge\n0.806287 0.500000 0.381042 Ge\n0.193713 0.500000 0.381042 Ge\n0.618958 0.193713 0.500000 Ge\n0.381042 0.193713 0.500000 Ge\n0.500000 0.618958 0.806287 Ge\n0.500000 0.381042 0.193713 Ge\n",
"nsites": 54,
"nelements": 2,
"elements": [
"K",
"Ge"
],
"chemical_system": "Ge-K",
"density": 4.4328680640829825,
"density_atomic": 0.039448820000004804,
"volume": 1368.8622371972958,
"volume_molar": 15.265705691575228,
"formula_full": "K8 Ge46",
"formula_reduced": "K4Ge23",
"formula_anonymous": "A4B23",
"energy": -221.2043527,
"energy_per_atom": -4.096376901851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.2043527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2479827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.027000Z",
"spacegroup": 223
},
{
"id": "mp-644223",
"created_at": "2022-09-04T14:44:18.933545Z",
"structure_string": "Li2 B2 H8\n1.0\n2.090002 -3.619989 0.000000\n2.090002 3.619989 0.000000\n0.000000 0.000000 6.709922\nLi B H\n2 2 8\ndirect\n0.666667 0.333333 0.505882 Li\n0.333333 0.666667 0.005882 Li\n0.666667 0.333333 0.057793 B\n0.333333 0.666667 0.557793 B\n0.666667 0.333333 0.876311 H\n0.333333 0.666667 0.376311 H\n0.825323 0.174677 0.118330 H\n0.825323 0.650646 0.118330 H\n0.349354 0.174677 0.118330 H\n0.174677 0.825323 0.618330 H\n0.174677 0.349354 0.618330 H\n0.650646 0.825323 0.618330 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 0.7125420792906043,
"density_atomic": 0.11818975329494966,
"volume": 101.53164437236175,
"volume_molar": 5.0953154500385365,
"formula_full": "Li2 B2 H8",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -49.15574077,
"energy_per_atom": -4.096311730833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.72374077,
"band_gap": 6.685499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.984000Z",
"spacegroup": 186
},
{
"id": "mp-29310",
"created_at": "2022-09-04T14:47:24.391213Z",
"structure_string": "Si16 H48 Se8\n1.0\n9.006994 0.000000 0.000000\n0.000000 9.006994 0.000000\n0.000000 0.000000 15.889467\nSi H Se\n16 48 8\ndirect\n0.763004 0.615751 0.350627 Si\n0.236996 0.384249 0.850627 Si\n0.615751 0.763004 0.649373 Si\n0.115751 0.736996 0.600627 Si\n0.884249 0.263004 0.100627 Si\n0.736996 0.115751 0.399373 Si\n0.263004 0.884249 0.899373 Si\n0.384249 0.236996 0.149373 Si\n0.171895 0.721014 0.085041 Si\n0.828105 0.278986 0.585041 Si\n0.721014 0.171895 0.914959 Si\n0.278986 0.828105 0.414959 Si\n0.221014 0.328105 0.335041 Si\n0.778986 0.671895 0.835041 Si\n0.328105 0.221014 0.664959 Si\n0.671895 0.778986 0.164959 Si\n0.850037 0.626708 0.429997 H\n0.149963 0.373292 0.929997 H\n0.626708 0.850037 0.570003 H\n0.126708 0.649963 0.679997 H\n0.873292 0.350037 0.179997 H\n0.649963 0.126708 0.320003 H\n0.350037 0.873292 0.820003 H\n0.373292 0.149963 0.070003 H\n0.602897 0.647205 0.366508 H\n0.397103 0.352795 0.866508 H\n0.647205 0.602897 0.633492 H\n0.147205 0.897103 0.616508 H\n0.852795 0.102897 0.116508 H\n0.897103 0.147205 0.383492 H\n0.102897 0.852795 0.883492 H\n0.352795 0.397103 0.133492 H\n0.779516 0.466497 0.311436 H\n0.733190 0.839072 0.084921 H\n0.220484 0.533503 0.811436 H\n0.966497 0.720484 0.561436 H\n0.033503 0.279516 0.061436 H\n0.720484 0.966497 0.438564 H\n0.279516 0.033503 0.938564 H\n0.533503 0.220484 0.188564 H\n0.379258 0.373372 0.345480 H\n0.126628 0.879258 0.095480 H\n0.873372 0.120742 0.595480 H\n0.879258 0.126628 0.904520 H\n0.120742 0.873372 0.404520 H\n0.620742 0.626628 0.845480 H\n0.373372 0.379258 0.654520 H\n0.626628 0.620742 0.154520 H\n0.131363 0.458496 0.307348 H\n0.041504 0.631363 0.057348 H\n0.958496 0.368637 0.557348 H\n0.631363 0.041504 0.942652 H\n0.368637 0.958496 0.442652 H\n0.868637 0.541504 0.807348 H\n0.458496 0.131363 0.692652 H\n0.541504 0.868637 0.192652 H\n0.160928 0.266810 0.415079 H\n0.233190 0.660928 0.165079 H\n0.766810 0.339072 0.665079 H\n0.660928 0.233190 0.834921 H\n0.339072 0.766810 0.334921 H\n0.839072 0.733190 0.915079 H\n0.266810 0.160928 0.584921 H\n0.466497 0.779516 0.688564 H\n0.205492 0.138799 0.237744 Se\n0.361201 0.705492 0.987744 Se\n0.638799 0.294508 0.487744 Se\n0.294508 0.638799 0.512256 Se\n0.794508 0.861201 0.737744 Se\n0.138799 0.205492 0.762256 Se\n0.861201 0.794508 0.262256 Se\n0.705492 0.361201 0.012256 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"H",
"Se"
],
"chemical_system": "H-Se-Si",
"density": 1.4549196255026111,
"density_atomic": 0.05585517542924318,
"volume": 1289.047961029304,
"volume_molar": 10.781705927374253,
"formula_full": "Si16 H48 Se8",
"formula_reduced": "Si2H6Se",
"formula_anonymous": "AB2C6",
"energy": -294.93259109,
"energy_per_atom": -4.096285987361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.56459109,
"band_gap": 3.7464,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0357334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.301000Z",
"spacegroup": 96
},
{
"id": "mp-1227364",
"created_at": "2022-09-04T14:45:33.571046Z",
"structure_string": "Ca10 Si8 Au12\n1.0\n2.240906 5.317218 0.000000\n-2.240906 5.317218 0.000000\n0.000000 3.376889 26.487746\nCa Si Au\n10 8 12\ndirect\n0.024664 0.024664 0.153582 Ca\n0.822707 0.822707 0.559594 Ca\n0.421050 0.421050 0.356527 Ca\n0.624677 0.624677 0.956530 Ca\n0.222878 0.222878 0.758552 Ca\n0.774872 0.774872 0.075178 Ca\n0.573258 0.573258 0.476868 Ca\n0.171502 0.171502 0.278608 Ca\n0.375670 0.375670 0.873374 Ca\n0.978185 0.978185 0.674071 Ca\n0.334259 0.334259 0.990505 Si\n0.930329 0.930329 0.796432 Si\n0.530795 0.530795 0.597752 Si\n0.127647 0.127647 0.401464 Si\n0.735900 0.735900 0.194463 Si\n0.071936 0.071936 0.866955 Si\n0.673021 0.673021 0.668032 Si\n0.272447 0.272447 0.469932 Si\n0.868871 0.868871 0.271632 Au\n0.468330 0.468330 0.068246 Au\n0.689762 0.689762 0.841180 Au\n0.291374 0.291374 0.643807 Au\n0.889866 0.889866 0.445165 Au\n0.513499 0.513499 0.236284 Au\n0.111625 0.111625 0.035287 Au\n0.916801 0.916801 0.953232 Au\n0.513584 0.513584 0.754486 Au\n0.113652 0.113652 0.555922 Au\n0.702005 0.702005 0.364442 Au\n0.307032 0.307032 0.164498 Au\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Au"
],
"chemical_system": "Au-Ca-Si",
"density": 7.863231043689589,
"density_atomic": 0.047526753616165304,
"volume": 631.2234208607103,
"volume_molar": 12.67105430477306,
"formula_full": "Ca10 Si8 Au12",
"formula_reduced": "Ca5(Si2Au3)2",
"formula_anonymous": "A4B5C6",
"energy": -122.88162432,
"energy_per_atom": -4.096054144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.44962432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.579000Z",
"spacegroup": 8
}
]
}