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_full&page=11486",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=11484",
"results": [
{
"id": "mp-1207781",
"created_at": "2022-09-04T14:39:25.971842Z",
"structure_string": "Y12 Ru4\n1.0\n6.348096 0.000000 0.000000\n0.000000 7.358583 0.000000\n0.000000 0.000000 9.269664\nY Ru\n12 4\ndirect\n0.635896 0.042381 0.250000 Y\n0.364104 0.957619 0.750000 Y\n0.135896 0.457619 0.750000 Y\n0.864104 0.542381 0.250000 Y\n0.170146 0.175703 0.064861 Y\n0.829854 0.824297 0.935139 Y\n0.670146 0.324297 0.935139 Y\n0.829854 0.824297 0.564861 Y\n0.329854 0.675703 0.064861 Y\n0.170146 0.175703 0.435139 Y\n0.329854 0.675703 0.435139 Y\n0.670146 0.324297 0.564861 Y\n0.459903 0.384620 0.250000 Ru\n0.540097 0.615380 0.750000 Ru\n0.959903 0.115380 0.750000 Ru\n0.040097 0.884620 0.250000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Ru"
],
"chemical_system": "Ru-Y",
"density": 5.641627941360977,
"density_atomic": 0.03695032916711374,
"volume": 433.01373385978394,
"volume_molar": 16.29793535197998,
"formula_full": "Y12 Ru4",
"formula_reduced": "Y3Ru",
"formula_anonymous": "AB3",
"energy": -119.5926938,
"energy_per_atom": -7.4745433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.5926938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.833000Z",
"spacegroup": 62
},
{
"id": "mp-541289",
"created_at": "2022-09-04T14:42:05.560105Z",
"structure_string": "Y12 S18\n1.0\n4.044194 0.000000 0.000000\n0.000000 10.234052 0.000000\n0.000000 2.660591 17.470381\nY S\n12 18\ndirect\n0.250000 0.810832 0.020666 Y\n0.750000 0.189168 0.979334 Y\n0.250000 0.875490 0.430144 Y\n0.750000 0.124510 0.569856 Y\n0.250000 0.170815 0.781067 Y\n0.750000 0.829185 0.218933 Y\n0.250000 0.812735 0.720466 Y\n0.750000 0.187265 0.279534 Y\n0.250000 0.513562 0.398811 Y\n0.750000 0.486438 0.601189 Y\n0.250000 0.450447 0.115085 Y\n0.750000 0.549553 0.884915 Y\n0.250000 0.948600 0.575160 S\n0.750000 0.051400 0.424840 S\n0.250000 0.731783 0.873161 S\n0.750000 0.268217 0.126839 S\n0.250000 0.384983 0.966618 S\n0.750000 0.615017 0.033382 S\n0.250000 0.361730 0.281569 S\n0.750000 0.638270 0.718431 S\n0.250000 0.992524 0.268105 S\n0.750000 0.007476 0.731895 S\n0.250000 0.289528 0.630232 S\n0.750000 0.710472 0.369768 S\n0.250000 0.049336 0.924267 S\n0.750000 0.950664 0.075733 S\n0.250000 0.679539 0.183433 S\n0.750000 0.320461 0.816567 S\n0.250000 0.632286 0.531931 S\n0.750000 0.367714 0.468069 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Y",
"S"
],
"chemical_system": "S-Y",
"density": 3.775544157262972,
"density_atomic": 0.04148960293396214,
"volume": 723.0727189110529,
"volume_molar": 14.514818976660916,
"formula_full": "Y12 S18",
"formula_reduced": "Y2S3",
"formula_anonymous": "A2B3",
"energy": -223.33496007,
"energy_per_atom": -7.444498669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.28096007,
"band_gap": 1.5992000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.682000Z",
"spacegroup": 11
},
{
"id": "mp-777749",
"created_at": "2022-09-04T14:45:26.240866Z",
"structure_string": "Y12 Sb12 O42\n1.0\n3.779679 -6.546596 0.000000\n3.779679 6.546596 0.000000\n0.000000 0.000000 18.572853\nY Sb O\n12 12 42\ndirect\n0.000000 0.821462 0.666667 Y\n0.000000 0.834603 0.166667 Y\n0.181108 0.680999 0.011331 Y\n0.178538 0.178538 0.000000 Y\n0.499891 0.818892 0.677998 Y\n0.165397 0.165397 0.500000 Y\n0.319001 0.500109 0.344665 Y\n0.500109 0.319001 0.655335 Y\n0.680999 0.181108 0.988669 Y\n0.818892 0.499891 0.322002 Y\n0.834603 0.000000 0.833333 Y\n0.821462 0.000000 0.333333 Y\n0.000000 0.323595 0.166667 Sb\n0.000000 0.299040 0.666667 Sb\n0.163989 0.665454 0.500677 Sb\n0.501464 0.836011 0.167344 Sb\n0.334546 0.498536 0.834011 Sb\n0.299040 0.000000 0.333333 Sb\n0.676405 0.676405 0.500000 Sb\n0.323595 0.000000 0.833333 Sb\n0.700960 0.700960 0.000000 Sb\n0.498536 0.334546 0.165989 Sb\n0.665454 0.163989 0.499323 Sb\n0.836011 0.501464 0.832656 Sb\n0.017942 0.852023 0.284526 O\n0.994055 0.801758 0.805744 O\n0.106039 0.656489 0.393807 O\n0.056818 0.443166 0.806221 O\n0.327250 0.993058 0.955777 O\n0.226354 0.694763 0.606241 O\n0.006942 0.334192 0.289111 O\n0.203404 0.685984 0.139943 O\n0.386349 0.943182 0.472887 O\n0.468409 0.773646 0.272908 O\n0.482580 0.796596 0.806610 O\n0.343511 0.449550 0.727140 O\n0.147977 0.165918 0.617859 O\n0.314016 0.517420 0.473276 O\n0.198242 0.192297 0.139078 O\n0.165918 0.147977 0.382141 O\n0.305237 0.531591 0.939575 O\n0.192297 0.198242 0.860922 O\n0.550450 0.893961 0.060474 O\n0.556834 0.613651 0.139554 O\n0.807703 0.005945 0.472411 O\n0.665808 0.672750 0.622444 O\n0.449550 0.343511 0.272860 O\n0.613651 0.556834 0.860446 O\n0.334192 0.006942 0.710889 O\n0.834082 0.982058 0.951193 O\n0.531591 0.305237 0.060425 O\n0.672750 0.665808 0.377556 O\n0.517420 0.314016 0.526724 O\n0.443166 0.056818 0.193779 O\n0.694763 0.226354 0.393759 O\n0.685984 0.203404 0.860057 O\n0.893961 0.550450 0.939526 O\n0.982058 0.834082 0.048807 O\n0.796596 0.482580 0.193390 O\n0.005945 0.807703 0.527589 O\n0.773646 0.468409 0.727092 O\n0.656489 0.106039 0.606193 O\n0.943182 0.386349 0.527113 O\n0.801758 0.994055 0.194256 O\n0.993058 0.327250 0.044223 O\n0.852023 0.017942 0.715474 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Y",
"Sb",
"O"
],
"chemical_system": "O-Sb-Y",
"density": 5.781163473864593,
"density_atomic": 0.07180668206502744,
"volume": 919.1345164817815,
"volume_molar": 8.386602175193678,
"formula_full": "Y12 Sb12 O42",
"formula_reduced": "Y2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -520.26034382,
"energy_per_atom": -7.882732482121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.40634382,
"band_gap": 1.8384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.797000Z",
"spacegroup": 152
},
{
"id": "mp-14678",
"created_at": "2022-09-04T14:39:36.136022Z",
"structure_string": "Y12 Sc8 Al12 O48\n1.0\n-6.223521 6.223521 6.223521\n6.223521 -6.223521 6.223521\n6.223521 6.223521 -6.223521\nY Sc Al O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Y\n0.125000 0.375000 0.750000 Y\n0.375000 0.750000 0.125000 Y\n0.125000 0.250000 0.375000 Y\n0.250000 0.375000 0.125000 Y\n0.750000 0.125000 0.375000 Y\n0.875000 0.750000 0.625000 Y\n0.875000 0.625000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.750000 0.625000 0.875000 Y\n0.250000 0.875000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.750000 0.875000 0.125000 Al\n0.875000 0.125000 0.750000 Al\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.875000 0.250000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.375000 0.625000 0.750000 Al\n0.474812 0.374559 0.286716 O\n0.311905 0.899747 0.025188 O\n0.600253 0.912158 0.125441 O\n0.587842 0.188095 0.213284 O\n0.125441 0.025188 0.213284 O\n0.188095 0.213284 0.587842 O\n0.188095 0.474812 0.600253 O\n0.213284 0.587842 0.188095 O\n0.374559 0.587842 0.899747 O\n0.912158 0.286716 0.311905 O\n0.286716 0.311905 0.912158 O\n0.213284 0.125441 0.025188 O\n0.474812 0.600253 0.188095 O\n0.899747 0.374559 0.587842 O\n0.025188 0.213284 0.125441 O\n0.600253 0.188095 0.474812 O\n0.587842 0.899747 0.374559 O\n0.025188 0.311905 0.899747 O\n0.912158 0.125441 0.600253 O\n0.625441 0.412158 0.100253 O\n0.125441 0.600253 0.912158 O\n0.286716 0.474812 0.374559 O\n0.899747 0.025188 0.311905 O\n0.311905 0.912158 0.286716 O\n0.525188 0.625441 0.713284 O\n0.688095 0.100253 0.974812 O\n0.399747 0.087842 0.874559 O\n0.412158 0.811905 0.786716 O\n0.874559 0.974812 0.786716 O\n0.811905 0.786716 0.412158 O\n0.811905 0.525188 0.399747 O\n0.786716 0.412158 0.811905 O\n0.688095 0.087842 0.713284 O\n0.100253 0.974812 0.688095 O\n0.713284 0.525188 0.625441 O\n0.625441 0.713284 0.525188 O\n0.874559 0.399747 0.087842 O\n0.087842 0.874559 0.399747 O\n0.974812 0.688095 0.100253 O\n0.412158 0.100253 0.625441 O\n0.399747 0.811905 0.525188 O\n0.974812 0.786716 0.874559 O\n0.100253 0.625441 0.412158 O\n0.525188 0.399747 0.811905 O\n0.786716 0.874559 0.974812 O\n0.713284 0.688095 0.087842 O\n0.087842 0.713284 0.688095 O\n0.374559 0.286716 0.474812 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-O-Sc-Y",
"density": 4.336930175086569,
"density_atomic": 0.08297008169057159,
"volume": 964.2029797964018,
"volume_molar": 7.2582075819317105,
"formula_full": "Y12 Sc8 Al12 O48",
"formula_reduced": "Y3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -715.36583351,
"energy_per_atom": -8.942072918875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.38983351,
"band_gap": 4.4009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.799000Z",
"spacegroup": 230
},
{
"id": "mp-1207933",
"created_at": "2022-09-04T14:43:04.322559Z",
"structure_string": "Y12 Sc8 Ga12 O48\n1.0\n-6.306579 6.306579 6.306579\n6.306579 -6.306579 6.306579\n6.306579 6.306579 -6.306579\nY Sc Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.469558 0.373210 0.287269 O\n0.530442 0.626790 0.712731 O\n0.585941 0.182289 0.212731 O\n0.914059 0.126790 0.596348 O\n0.287269 0.469558 0.373210 O\n0.317711 0.914059 0.287269 O\n0.414059 0.817711 0.787269 O\n0.085941 0.873210 0.403652 O\n0.712731 0.530442 0.626790 O\n0.682289 0.085941 0.712731 O\n0.030442 0.317711 0.903652 O\n0.212731 0.585941 0.182289 O\n0.126790 0.030442 0.212731 O\n0.969558 0.682289 0.096348 O\n0.787269 0.414059 0.817711 O\n0.873210 0.969558 0.787269 O\n0.596348 0.914059 0.126790 O\n0.182289 0.469558 0.596348 O\n0.403652 0.085941 0.873210 O\n0.817711 0.530442 0.403652 O\n0.903652 0.030442 0.317711 O\n0.373210 0.585941 0.903652 O\n0.096348 0.969558 0.682289 O\n0.626790 0.414059 0.096348 O\n0.373210 0.287269 0.469558 O\n0.585941 0.903652 0.373210 O\n0.626790 0.712731 0.530442 O\n0.414059 0.096348 0.626790 O\n0.126790 0.596348 0.914059 O\n0.030442 0.212731 0.126790 O\n0.873210 0.403652 0.085941 O\n0.969558 0.787269 0.873210 O\n0.317711 0.903652 0.030442 O\n0.914059 0.287269 0.317711 O\n0.682289 0.096348 0.969558 O\n0.085941 0.712731 0.682289 O\n0.182289 0.212731 0.585941 O\n0.469558 0.596348 0.182289 O\n0.817711 0.787269 0.414059 O\n0.530442 0.403652 0.817711 O\n0.287269 0.317711 0.914059 O\n0.712731 0.682289 0.085941 O\n0.212731 0.126790 0.030442 O\n0.787269 0.873210 0.969558 O\n0.903652 0.373210 0.585941 O\n0.096348 0.626790 0.414059 O\n0.596348 0.182289 0.469558 O\n0.403652 0.817711 0.530442 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sc-Y",
"density": 5.0166883136849405,
"density_atomic": 0.079734903812691,
"volume": 1003.3247194720615,
"volume_molar": 7.552703360810334,
"formula_full": "Y12 Sc8 Ga12 O48",
"formula_reduced": "Y3Sc2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -672.81967393,
"energy_per_atom": -8.410245924125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.84367393,
"band_gap": 3.5945,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.198000Z",
"spacegroup": 230
},
{
"id": "mp-32727",
"created_at": "2022-09-04T14:48:04.513431Z",
"structure_string": "Y12 Se16\n1.0\n4.098414 7.030870 0.000000\n-4.098414 7.030870 0.000000\n0.000000 4.573768 13.220953\nY Se\n12 16\ndirect\n0.742682 0.260607 0.745818 Y\n0.260607 0.742682 0.745818 Y\n0.000000 0.000000 0.500000 Y\n0.254950 0.254950 0.745586 Y\n0.000000 0.500000 0.500000 Y\n0.739393 0.257318 0.254182 Y\n0.500000 0.000000 0.500000 Y\n0.257318 0.739393 0.254182 Y\n0.000000 0.000000 0.000000 Y\n0.745050 0.745050 0.254414 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.122736 0.627597 0.625533 Se\n0.627597 0.122736 0.625533 Se\n0.372474 0.372474 0.375523 Se\n0.875446 0.875446 0.374345 Se\n0.630106 0.117531 0.125487 Se\n0.124554 0.124554 0.625655 Se\n0.372403 0.877264 0.374467 Se\n0.874846 0.874846 0.872236 Se\n0.117531 0.630106 0.125487 Se\n0.627526 0.627526 0.624477 Se\n0.377141 0.377141 0.877651 Se\n0.877264 0.372403 0.374467 Se\n0.622859 0.622859 0.122349 Se\n0.882469 0.369894 0.874513 Se\n0.125154 0.125154 0.127764 Se\n0.369894 0.882469 0.874513 Se\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Y",
"Se"
],
"chemical_system": "Se-Y",
"density": 5.078439377789592,
"density_atomic": 0.036748564582711564,
"volume": 761.9345222853318,
"volume_molar": 16.38741765394866,
"formula_full": "Y12 Se16",
"formula_reduced": "Y3Se4",
"formula_anonymous": "A3B4",
"energy": -192.71742515,
"energy_per_atom": -6.882765183928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.16542515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.381000Z",
"spacegroup": 12
},
{
"id": "mp-1204472",
"created_at": "2022-09-04T14:40:18.793849Z",
"structure_string": "Y12 Se8 Cl4 O32\n1.0\n5.580280 0.000000 0.000000\n0.000000 11.174380 0.000000\n0.000000 0.000000 14.769242\nY Se Cl O\n12 8 4 32\ndirect\n0.561949 0.147530 0.750000 Y\n0.061949 0.352470 0.750000 Y\n0.438051 0.852470 0.250000 Y\n0.938051 0.647530 0.250000 Y\n0.575302 0.356500 0.567222 Y\n0.075302 0.143500 0.932778 Y\n0.424698 0.643500 0.067222 Y\n0.924698 0.856500 0.432778 Y\n0.424698 0.643500 0.432778 Y\n0.924698 0.856500 0.067222 Y\n0.575302 0.356500 0.932778 Y\n0.075302 0.143500 0.567222 Y\n0.592757 0.122869 0.108523 Se\n0.092757 0.377131 0.391477 Se\n0.407243 0.877131 0.608523 Se\n0.907243 0.622869 0.891477 Se\n0.407243 0.877131 0.891477 Se\n0.907243 0.622869 0.608523 Se\n0.592757 0.122869 0.391477 Se\n0.092757 0.377131 0.108523 Se\n0.570188 0.475963 0.750000 Cl\n0.070188 0.024037 0.750000 Cl\n0.429812 0.524037 0.250000 Cl\n0.929812 0.975963 0.250000 Cl\n0.569889 0.999905 0.636121 O\n0.069889 0.500095 0.863879 O\n0.430111 0.000095 0.136121 O\n0.930111 0.499905 0.363879 O\n0.430111 0.000095 0.363879 O\n0.930111 0.499905 0.136121 O\n0.569889 0.999905 0.863879 O\n0.069889 0.500095 0.636121 O\n0.922315 0.310061 0.022703 O\n0.422315 0.189939 0.477297 O\n0.077685 0.689939 0.522703 O\n0.577685 0.810061 0.977297 O\n0.077685 0.689939 0.977297 O\n0.577685 0.810061 0.522703 O\n0.922315 0.310061 0.477297 O\n0.422315 0.189939 0.022703 O\n0.825193 0.057531 0.045454 O\n0.325193 0.442469 0.454546 O\n0.174807 0.942469 0.545454 O\n0.674807 0.557531 0.954546 O\n0.174807 0.942469 0.954546 O\n0.674807 0.557531 0.545454 O\n0.825193 0.057531 0.454546 O\n0.325193 0.442469 0.045454 O\n0.814612 0.244250 0.652460 O\n0.314612 0.255750 0.847540 O\n0.185388 0.755750 0.152460 O\n0.685388 0.744250 0.347540 O\n0.185388 0.755750 0.347540 O\n0.685388 0.744250 0.152460 O\n0.814612 0.244250 0.847540 O\n0.314612 0.255750 0.652460 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Y",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Y",
"density": 4.241428118707635,
"density_atomic": 0.06080655419443307,
"volume": 920.9533534976543,
"volume_molar": 9.90376915742306,
"formula_full": "Y12 Se8 Cl4 O32",
"formula_reduced": "Y3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -428.26012589,
"energy_per_atom": -7.647502248035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.82012589,
"band_gap": 4.2071,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.058000Z",
"spacegroup": 62
},
{
"id": "mp-14630",
"created_at": "2022-09-04T14:39:10.331598Z",
"structure_string": "Y12 Si12 O40 F4\n1.0\n11.296273 0.000000 0.000000\n0.000000 7.404239 0.000000\n0.000000 6.078885 10.415631\nY Si O F\n12 12 40 4\ndirect\n0.469251 0.744092 0.018312 Y\n0.969251 0.255908 0.481688 Y\n0.530749 0.255908 0.981688 Y\n0.030749 0.744092 0.518312 Y\n0.229981 0.594928 0.311075 Y\n0.729981 0.405072 0.188925 Y\n0.770019 0.405072 0.688925 Y\n0.270019 0.594928 0.811075 Y\n0.098223 0.805083 0.996981 Y\n0.598223 0.194917 0.503019 Y\n0.901777 0.194917 0.003019 Y\n0.401777 0.805083 0.496981 Y\n0.462347 0.285906 0.708573 Si\n0.755100 0.876174 0.889108 Si\n0.744900 0.876174 0.389108 Si\n0.244900 0.123826 0.110892 Si\n0.414224 0.284390 0.240363 Si\n0.914224 0.715610 0.259637 Si\n0.585776 0.715610 0.759637 Si\n0.085776 0.284390 0.740363 Si\n0.037653 0.285906 0.208573 Si\n0.537653 0.714094 0.291427 Si\n0.255100 0.123826 0.610892 Si\n0.962347 0.714094 0.791427 Si\n0.088736 0.658101 0.869630 O\n0.588736 0.341899 0.630370 O\n0.911264 0.341899 0.130370 O\n0.411264 0.658101 0.369630 O\n0.477571 0.105111 0.861382 O\n0.977571 0.894889 0.638618 O\n0.522429 0.894889 0.138618 O\n0.022429 0.105111 0.361382 O\n0.104058 0.494678 0.191936 O\n0.604058 0.505322 0.308064 O\n0.895942 0.505322 0.808064 O\n0.395942 0.494678 0.691936 O\n0.390444 0.198942 0.622843 O\n0.890444 0.801058 0.877157 O\n0.609556 0.801058 0.377157 O\n0.109556 0.198942 0.122843 O\n0.357002 0.512090 0.197413 O\n0.273539 0.897489 0.621246 O\n0.726461 0.102511 0.378754 O\n0.226461 0.897489 0.121246 O\n0.181485 0.286917 0.482695 O\n0.681485 0.713083 0.017305 O\n0.818515 0.713083 0.517305 O\n0.318515 0.286917 0.982695 O\n0.177343 0.115531 0.730563 O\n0.677343 0.884469 0.769437 O\n0.822657 0.884469 0.269437 O\n0.322657 0.115531 0.230563 O\n0.024489 0.649802 0.362881 O\n0.524489 0.350198 0.137119 O\n0.975511 0.350198 0.637119 O\n0.475511 0.649802 0.862881 O\n0.049488 0.148666 0.891231 O\n0.549488 0.851334 0.608769 O\n0.950512 0.851334 0.108769 O\n0.450512 0.148666 0.391231 O\n0.142998 0.512090 0.697413 O\n0.642998 0.487910 0.802587 O\n0.857002 0.487910 0.302587 O\n0.773539 0.102511 0.878754 O\n0.714992 0.244428 0.059309 F\n0.214992 0.755572 0.440691 F\n0.785008 0.244428 0.559309 F\n0.285008 0.755572 0.940691 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Y",
"Si",
"O",
"F"
],
"chemical_system": "F-O-Si-Y",
"density": 4.040696901489627,
"density_atomic": 0.07805625644843829,
"volume": 871.1665546620063,
"volume_molar": 7.715128849380641,
"formula_full": "Y12 Si12 O40 F4",
"formula_reduced": "Y3Si3O10F",
"formula_anonymous": "AB3C3D10",
"energy": -599.97646278,
"energy_per_atom": -8.82318327617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.64846278,
"band_gap": 5.123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.048000Z",
"spacegroup": 14
},
{
"id": "mp-727913",
"created_at": "2022-09-04T14:41:00.596919Z",
"structure_string": "Y12 Si12 O44\n1.0\n11.400642 0.000000 0.000000\n0.000000 7.431445 0.000000\n0.000000 6.139621 10.374077\nY Si O\n12 12 44\ndirect\n0.270588 0.595658 0.815789 Y\n0.770588 0.404342 0.684211 Y\n0.729412 0.404342 0.184211 Y\n0.229412 0.595658 0.315789 Y\n0.968410 0.251535 0.484885 Y\n0.468410 0.748465 0.015115 Y\n0.031590 0.748465 0.515115 Y\n0.531590 0.251535 0.984885 Y\n0.100418 0.804606 0.996454 Y\n0.600418 0.195394 0.503546 Y\n0.899582 0.195394 0.003546 Y\n0.399582 0.804606 0.496454 Y\n0.255780 0.122109 0.612513 Si\n0.755780 0.877891 0.887487 Si\n0.744220 0.877891 0.387487 Si\n0.244220 0.122109 0.112513 Si\n0.460178 0.287651 0.708608 Si\n0.960178 0.712349 0.791392 Si\n0.539822 0.712349 0.291392 Si\n0.039822 0.287651 0.208608 Si\n0.413701 0.283437 0.239901 Si\n0.913701 0.716563 0.260099 Si\n0.586299 0.716563 0.760099 Si\n0.086299 0.283437 0.739901 Si\n0.182297 0.284311 0.484091 O\n0.682297 0.715689 0.015909 O\n0.817703 0.715689 0.515909 O\n0.317703 0.284311 0.984091 O\n0.275382 0.896012 0.625150 O\n0.775382 0.103988 0.874850 O\n0.724618 0.103988 0.374850 O\n0.224618 0.896012 0.125150 O\n0.476406 0.105145 0.861506 O\n0.976406 0.894855 0.638494 O\n0.523594 0.894855 0.138494 O\n0.023594 0.105145 0.361506 O\n0.388735 0.199422 0.624480 O\n0.888735 0.800578 0.875520 O\n0.611265 0.800578 0.375520 O\n0.111265 0.199422 0.124480 O\n0.176806 0.112562 0.732233 O\n0.676806 0.887438 0.767767 O\n0.823194 0.887438 0.267767 O\n0.323194 0.112562 0.232233 O\n0.085858 0.655134 0.868935 O\n0.585858 0.344866 0.631065 O\n0.914142 0.344866 0.131065 O\n0.414142 0.655134 0.368935 O\n0.477485 0.649307 0.862797 O\n0.977485 0.350693 0.637203 O\n0.522515 0.350693 0.137203 O\n0.022515 0.649307 0.362797 O\n0.104913 0.494991 0.193191 O\n0.604913 0.505009 0.306809 O\n0.895087 0.505009 0.806809 O\n0.395087 0.494991 0.693191 O\n0.355012 0.512202 0.195557 O\n0.855012 0.487798 0.304443 O\n0.644988 0.487798 0.804443 O\n0.144988 0.512202 0.695557 O\n0.450019 0.150254 0.391219 O\n0.950019 0.849746 0.108781 O\n0.549981 0.849746 0.608781 O\n0.049981 0.150254 0.891219 O\n0.284946 0.743020 0.950788 O\n0.784946 0.256980 0.549212 O\n0.715054 0.256980 0.049212 O\n0.215054 0.743020 0.450788 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.982362921740687,
"density_atomic": 0.07736719817648245,
"volume": 878.925456818083,
"volume_molar": 7.783842380155585,
"formula_full": "Y12 Si12 O44",
"formula_reduced": "Y3Si3O11",
"formula_anonymous": "A3B3C11",
"energy": -598.34492054,
"energy_per_atom": -8.799190007941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.11692054,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9982471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.354000Z",
"spacegroup": 14
},
{
"id": "mp-1207796",
"created_at": "2022-09-04T14:46:03.868220Z",
"structure_string": "Y12 Si20 N36 O4\n1.0\n-5.014674 0.000000 0.000000\n0.000000 0.000000 -10.722863\n0.000000 -16.269246 0.000000\nY Si N O\n12 20 36 4\ndirect\n0.664443 0.928281 0.600082 Y\n0.335557 0.071719 0.399918 Y\n0.335557 0.428281 0.399918 Y\n0.335557 0.571719 0.100082 Y\n0.664443 0.571719 0.600082 Y\n0.664443 0.428281 0.899918 Y\n0.664443 0.071719 0.899918 Y\n0.335557 0.928281 0.100082 Y\n0.702761 0.750000 0.796202 Y\n0.297239 0.250000 0.203798 Y\n0.297239 0.750000 0.296202 Y\n0.702761 0.250000 0.703798 Y\n0.250531 0.750000 0.669489 Si\n0.749469 0.250000 0.330511 Si\n0.749469 0.750000 0.169489 Si\n0.250531 0.250000 0.830511 Si\n0.895112 0.896274 0.423861 Si\n0.104888 0.103726 0.576139 Si\n0.104888 0.396274 0.576139 Si\n0.104888 0.603726 0.923861 Si\n0.895112 0.603726 0.423861 Si\n0.895112 0.396274 0.076139 Si\n0.895112 0.103726 0.076139 Si\n0.104888 0.896274 0.923861 Si\n0.610318 0.750000 0.972834 Si\n0.389682 0.250000 0.027166 Si\n0.389682 0.750000 0.472834 Si\n0.610318 0.250000 0.527166 Si\n0.182136 0.000000 0.750000 Si\n0.817864 0.000000 0.250000 Si\n0.817864 0.500000 0.250000 Si\n0.182136 0.500000 0.750000 Si\n0.977423 0.943660 0.829251 N\n0.022577 0.056340 0.170749 N\n0.022577 0.443660 0.170749 N\n0.022577 0.556340 0.329251 N\n0.977423 0.556340 0.829251 N\n0.977423 0.443660 0.670749 N\n0.977423 0.056340 0.670749 N\n0.022577 0.943660 0.329251 N\n0.941192 0.750000 0.937155 N\n0.058808 0.250000 0.062845 N\n0.058808 0.750000 0.437155 N\n0.941192 0.250000 0.562845 N\n0.404220 0.750000 0.575805 N\n0.595780 0.250000 0.424195 N\n0.595780 0.750000 0.075805 N\n0.404220 0.250000 0.924195 N\n0.447640 0.879762 0.932040 N\n0.552360 0.120238 0.067960 N\n0.552360 0.379762 0.067960 N\n0.552360 0.620238 0.432040 N\n0.447640 0.620238 0.932040 N\n0.447640 0.379762 0.567960 N\n0.447640 0.120238 0.567960 N\n0.552360 0.879762 0.432040 N\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.388007 0.879114 0.717088 N\n0.611993 0.120886 0.282912 N\n0.611993 0.379114 0.282912 N\n0.611993 0.620886 0.217088 N\n0.388007 0.620886 0.717088 N\n0.388007 0.379114 0.782912 N\n0.388007 0.120886 0.782912 N\n0.611993 0.879114 0.217088 N\n0.916596 0.750000 0.666507 O\n0.083404 0.250000 0.333493 O\n0.083404 0.750000 0.166507 O\n0.916596 0.250000 0.833493 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Y",
"Si",
"N",
"O"
],
"chemical_system": "N-O-Si-Y",
"density": 4.169869707407148,
"density_atomic": 0.08230223101234825,
"volume": 874.8244016519728,
"volume_molar": 7.317105120876328,
"formula_full": "Y12 Si20 N36 O4",
"formula_reduced": "Y3Si5N9O",
"formula_anonymous": "AB3C5D9",
"energy": -631.83882307,
"energy_per_atom": -8.775539209305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.09482307,
"band_gap": 2.577500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.812000Z",
"spacegroup": 57
},
{
"id": "mp-1216324",
"created_at": "2022-09-04T14:45:14.493068Z",
"structure_string": "Y12 Si5 S28\n1.0\n9.825928 0.000000 0.000000\n4.911502 10.242718 0.000000\n4.910561 3.837452 9.506550\nY Si S\n12 5 28\ndirect\n0.232802 0.930795 0.701450 Y\n0.219289 0.466669 0.184620 Y\n0.649736 0.704445 0.424027 Y\n0.634743 0.184681 0.951537 Y\n0.131447 0.748791 0.468319 Y\n0.129587 0.233989 0.002940 Y\n0.779916 0.041125 0.304349 Y\n0.773819 0.570703 0.796591 Y\n0.366841 0.316602 0.545164 Y\n0.344475 0.806954 0.066541 Y\n0.861976 0.271823 0.501725 Y\n0.872006 0.761364 0.019828 Y\n0.334189 0.087283 0.251693 Si\n0.333594 0.581557 0.744483 Si\n0.666328 0.004923 0.662660 Si\n0.666890 0.505034 0.160315 Si\n0.001206 0.225968 0.773960 Si\n0.332725 0.901393 0.433636 S\n0.333381 0.399246 0.932046 S\n0.674312 0.312712 0.338711 S\n0.659548 0.827508 0.853882 S\n0.107991 0.238289 0.252921 S\n0.103895 0.725177 0.738884 S\n0.470248 0.209198 0.221984 S\n0.487031 0.692182 0.707749 S\n0.412486 0.046204 0.063652 S\n0.421352 0.544219 0.555323 S\n0.894688 0.007981 0.518563 S\n0.895589 0.507847 0.013647 S\n0.520410 0.036584 0.548110 S\n0.526650 0.536888 0.041173 S\n0.582197 0.195024 0.700915 S\n0.580089 0.692649 0.201615 S\n0.138645 0.223231 0.550908 S\n0.166009 0.736670 0.997908 S\n0.736386 0.916777 0.180830 S\n0.774644 0.381627 0.707346 S\n0.094541 0.950374 0.216051 S\n0.089020 0.407171 0.731972 S\n0.839080 0.742522 0.515996 S\n0.850334 0.235205 0.001151 S\n0.236317 0.074240 0.840143 S\n0.258200 0.563802 0.337673 S\n0.913752 0.041562 0.808134 S\n0.901635 0.533509 0.306376 S\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Y",
"Si",
"S"
],
"chemical_system": "S-Si-Y",
"density": 3.6535390208621825,
"density_atomic": 0.04703279450134616,
"volume": 956.7792106997176,
"volume_molar": 12.804131295723108,
"formula_full": "Y12 Si5 S28",
"formula_reduced": "Y12Si5S28",
"formula_anonymous": "A5B12C28",
"energy": -305.95847513,
"energy_per_atom": -6.799077225111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.87447513,
"band_gap": 1.7466999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.825000Z",
"spacegroup": 1
},
{
"id": "mp-558883",
"created_at": "2022-09-04T14:45:08.321549Z",
"structure_string": "Y12 Si8 Cl4 O32\n1.0\n6.245471 0.000000 0.000000\n0.000000 6.916911 0.000000\n0.000000 0.000000 17.920191\nY Si Cl O\n12 8 4 32\ndirect\n0.872415 0.985486 0.909764 Y\n0.127585 0.014514 0.409764 Y\n0.627585 0.485486 0.590236 Y\n0.884941 0.293712 0.250000 Y\n0.127585 0.014514 0.090236 Y\n0.627585 0.485486 0.909764 Y\n0.372415 0.514514 0.090236 Y\n0.372415 0.514514 0.409764 Y\n0.384941 0.206288 0.750000 Y\n0.115059 0.706288 0.750000 Y\n0.615059 0.793712 0.250000 Y\n0.872415 0.985486 0.590236 Y\n0.621277 0.023789 0.099832 Si\n0.121277 0.476211 0.900168 Si\n0.378723 0.976211 0.900168 Si\n0.621277 0.023789 0.400168 Si\n0.878723 0.523789 0.400168 Si\n0.378723 0.976211 0.599832 Si\n0.121277 0.476211 0.599832 Si\n0.878723 0.523789 0.099832 Si\n0.736420 0.457801 0.750000 Cl\n0.763580 0.957801 0.750000 Cl\n0.236420 0.042199 0.250000 Cl\n0.263580 0.542199 0.250000 Cl\n0.531574 0.167197 0.618058 O\n0.054556 0.696992 0.094940 O\n0.290203 0.487816 0.969317 O\n0.054556 0.696992 0.405060 O\n0.274851 0.465878 0.676145 O\n0.945444 0.303008 0.905060 O\n0.554556 0.803008 0.594940 O\n0.774851 0.034122 0.176145 O\n0.709797 0.512184 0.030683 O\n0.468426 0.832803 0.118058 O\n0.225149 0.965878 0.823855 O\n0.031574 0.332803 0.381942 O\n0.790203 0.012184 0.030683 O\n0.774851 0.034122 0.323855 O\n0.968426 0.667197 0.881942 O\n0.709797 0.512184 0.469317 O\n0.290203 0.487816 0.530683 O\n0.468426 0.832803 0.381942 O\n0.725149 0.534122 0.176145 O\n0.209797 0.987816 0.530683 O\n0.274851 0.465878 0.823855 O\n0.725149 0.534122 0.323855 O\n0.790203 0.012184 0.469317 O\n0.225149 0.965878 0.676145 O\n0.445444 0.196992 0.094940 O\n0.445444 0.196992 0.405060 O\n0.209797 0.987816 0.969317 O\n0.554556 0.803008 0.905060 O\n0.945444 0.303008 0.594940 O\n0.031574 0.332803 0.118058 O\n0.968426 0.667197 0.618058 O\n0.531574 0.167197 0.881942 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Y",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Y",
"density": 4.172786446098225,
"density_atomic": 0.07233825181401744,
"volume": 774.14090879576,
"volume_molar": 8.32497414436141,
"formula_full": "Y12 Si8 Cl4 O32",
"formula_reduced": "Y3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -490.42040983,
"energy_per_atom": -8.757507318392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.98040983,
"band_gap": 4.5652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.030995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.289000Z",
"spacegroup": 62
}
]
}