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=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10246",
"results": [
{
"id": "mp-20357",
"created_at": "2022-09-04T14:42:53.291913Z",
"structure_string": "Ce4 In2 Pt4\n1.0\n7.855676 0.000000 0.000000\n0.000000 7.855676 0.000000\n0.000000 0.000000 3.763583\nCe In Pt\n4 2 4\ndirect\n0.672516 0.827484 0.500000 Ce\n0.827484 0.327484 0.500000 Ce\n0.327484 0.172516 0.500000 Ce\n0.172516 0.672516 0.500000 Ce\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.631017 0.131017 0.000000 Pt\n0.868983 0.631017 0.000000 Pt\n0.131017 0.368983 0.000000 Pt\n0.368983 0.868983 0.000000 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pt"
],
"chemical_system": "Ce-In-Pt",
"density": 11.227956345584513,
"density_atomic": 0.04305577150779267,
"volume": 232.25689959335878,
"volume_molar": 13.986837418323933,
"formula_full": "Ce4 In2 Pt4",
"formula_reduced": "Ce2InPt2",
"formula_anonymous": "AB2C2",
"energy": -63.7067327,
"energy_per_atom": -6.37067327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.7067327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.029221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.961000Z",
"spacegroup": 127
},
{
"id": "mp-504231",
"created_at": "2022-09-04T14:42:51.279516Z",
"structure_string": "Co4 P6 O20\n1.0\n7.355291 -0.038788 3.072464\n-3.865641 6.856036 1.098519\n-0.111089 -0.089893 9.486823\nCo P O\n4 6 20\ndirect\n0.326850 0.736368 0.963600 Co\n0.200197 0.287849 0.539563 Co\n0.673150 0.263632 0.036400 Co\n0.799803 0.712151 0.460437 Co\n0.364555 0.450398 0.771131 P\n0.674071 0.925033 0.248238 P\n0.721479 0.135409 0.729323 P\n0.325929 0.074967 0.751762 P\n0.635445 0.549602 0.228869 P\n0.278521 0.864591 0.270677 P\n0.617769 0.924376 0.838246 O\n0.785380 0.123461 0.121477 O\n0.748185 0.282050 0.820006 O\n0.273415 0.501346 0.921042 O\n0.252868 0.089171 0.626978 O\n0.251815 0.717950 0.179994 O\n0.693317 0.774969 0.153658 O\n0.923771 0.195399 0.579602 O\n0.261882 0.453998 0.663752 O\n0.747132 0.910829 0.373022 O\n0.726585 0.498654 0.078958 O\n0.429036 0.849564 0.344995 O\n0.306683 0.225031 0.846342 O\n0.076229 0.804601 0.420398 O\n0.397741 0.428709 0.321570 O\n0.214620 0.876539 0.878523 O\n0.602259 0.571291 0.678430 O\n0.738118 0.546002 0.336248 O\n0.382231 0.075624 0.161754 O\n0.570964 0.150436 0.655005 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.5594383978434245,
"density_atomic": 0.0623546117622402,
"volume": 481.11918512765027,
"volume_molar": 9.657891517250693,
"formula_full": "Co4 P6 O20",
"formula_reduced": "Co2P3O10",
"formula_anonymous": "A2B3C10",
"energy": -227.34432905,
"energy_per_atom": -7.578144301666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.05232905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.473000Z",
"spacegroup": 15
},
{
"id": "mp-1183479",
"created_at": "2022-09-04T14:42:52.650568Z",
"structure_string": "Bi1 Mo1 O3\n1.0\n4.116636 0.000000 0.000000\n0.000000 4.116636 0.000000\n0.000000 0.000000 4.116636\nBi Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 8.400327969313365,
"density_atomic": 0.07167085764090099,
"volume": 69.76336218902185,
"volume_molar": 8.402495739863026,
"formula_full": "Bi1 Mo1 O3",
"formula_reduced": "BiMoO3",
"formula_anonymous": "ABC3",
"energy": -36.61079705,
"energy_per_atom": -7.32215941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.34779705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7578378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.243000Z",
"spacegroup": 221
},
{
"id": "mp-1223845",
"created_at": "2022-09-04T14:42:51.255077Z",
"structure_string": "K1 Si4 Pd4\n1.0\n-4.240223 4.240223 2.308544\n4.240223 -4.240223 2.308544\n4.240223 4.240223 -2.308544\nK Si Pd\n1 4 4\ndirect\n0.342550 0.342550 0.000000 K\n0.387841 0.889445 0.276695 Si\n0.612750 0.111146 0.723305 Si\n0.111146 0.387841 0.498396 Si\n0.889445 0.612750 0.501604 Si\n0.173936 0.680571 0.853874 Pd\n0.826697 0.320062 0.146126 Pd\n0.320062 0.173936 0.493365 Pd\n0.680571 0.826697 0.506635 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Si",
"Pd"
],
"chemical_system": "K-Pd-Si",
"density": 5.772180529823826,
"density_atomic": 0.05420844716304169,
"volume": 166.0257851129894,
"volume_molar": 11.109229419332609,
"formula_full": "K1 Si4 Pd4",
"formula_reduced": "K(SiPd)4",
"formula_anonymous": "AB4C4",
"energy": -48.37033431,
"energy_per_atom": -5.374481589999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.37033431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.512000Z",
"spacegroup": 79
},
{
"id": "mp-1186444",
"created_at": "2022-09-04T14:42:52.778092Z",
"structure_string": "Pb4\n1.0\n1.781954 -3.086435 0.000000\n1.781954 3.086435 0.000000\n0.000000 0.000000 11.601870\nPb\n4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.250000 Pb\n0.000000 0.000000 0.500000 Pb\n0.666667 0.333333 0.750000 Pb\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Pb"
],
"chemical_system": "Pb",
"density": 10.784182414263372,
"density_atomic": 0.03134356394915727,
"volume": 127.61790607119352,
"volume_molar": 19.21332484642965,
"formula_full": "Pb4",
"formula_reduced": "Pb",
"formula_anonymous": "A",
"energy": -14.78208135,
"energy_per_atom": -3.6955203375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.78208135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.766000Z",
"spacegroup": 194
},
{
"id": "mp-1212916",
"created_at": "2022-09-04T14:42:53.146858Z",
"structure_string": "Eu3 Al2 O7\n1.0\n-1.877460 1.877460 9.906170\n1.877460 -1.877460 9.906170\n1.877460 1.877460 -9.906170\nEu Al O\n3 2 7\ndirect\n0.317643 0.317643 0.000000 Eu\n0.682357 0.682357 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.095571 0.095571 0.000000 Al\n0.904429 0.904429 0.000000 Al\n0.597216 0.097216 0.500000 O\n0.402784 0.902784 0.500000 O\n0.097216 0.597216 0.500000 O\n0.902784 0.402784 0.500000 O\n0.198083 0.198083 0.000000 O\n0.801917 0.801917 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 7.393127480529753,
"density_atomic": 0.08591600846858531,
"volume": 139.67129309071348,
"volume_molar": 7.009334892695767,
"formula_full": "Eu3 Al2 O7",
"formula_reduced": "Eu3Al2O7",
"formula_anonymous": "A2B3C7",
"energy": -113.60052847999998,
"energy_per_atom": -9.466710706666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.79152848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9751909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.801000Z",
"spacegroup": 139
},
{
"id": "mp-705008",
"created_at": "2022-09-04T14:42:52.635856Z",
"structure_string": "V8 P18 O64\n1.0\n13.861681 0.000000 0.000000\n0.000000 13.861681 0.000000\n0.000000 0.000000 6.347128\nV P O\n8 18 64\ndirect\n0.196906 0.115477 0.622638 V\n0.115477 0.803094 0.377362 V\n0.696906 0.384523 0.877362 V\n0.803094 0.884523 0.622638 V\n0.384523 0.303094 0.122638 V\n0.303094 0.615477 0.877362 V\n0.615477 0.696906 0.122638 V\n0.884523 0.196906 0.377362 V\n0.061791 0.305743 0.613963 P\n0.805743 0.561791 0.113963 P\n0.605765 0.749025 0.633514 P\n0.749025 0.394235 0.366486 P\n0.938209 0.694257 0.613963 P\n0.305743 0.938209 0.386037 P\n0.250975 0.605765 0.366486 P\n0.500000 0.500000 0.000000 P\n0.394235 0.250975 0.633514 P\n0.561791 0.194257 0.886037 P\n0.894235 0.249025 0.866486 P\n0.249025 0.105765 0.133514 P\n0.750975 0.894235 0.133514 P\n0.194257 0.438209 0.113963 P\n0.105765 0.750975 0.866486 P\n0.000000 0.000000 0.500000 P\n0.694257 0.061791 0.386037 P\n0.438209 0.805743 0.886037 P\n0.755098 0.155642 0.356809 O\n0.838565 0.329233 0.377592 O\n0.073275 0.409102 0.580029 O\n0.748843 0.502739 0.937861 O\n0.682829 0.365210 0.182649 O\n0.409102 0.926725 0.419971 O\n0.895721 0.195845 0.077895 O\n0.063626 0.932594 0.362380 O\n0.661435 0.829233 0.122408 O\n0.104279 0.804155 0.077895 O\n0.134790 0.817171 0.682649 O\n0.780415 0.502515 0.328589 O\n0.432594 0.563626 0.862380 O\n0.436374 0.432594 0.137620 O\n0.751157 0.002739 0.562139 O\n0.317171 0.634790 0.182649 O\n0.195845 0.104279 0.922105 O\n0.170767 0.661435 0.877592 O\n0.161435 0.670767 0.377592 O\n0.932594 0.936374 0.637620 O\n0.563626 0.567406 0.137620 O\n0.251157 0.497261 0.937861 O\n0.497261 0.748843 0.062139 O\n0.634790 0.682829 0.817351 O\n0.244902 0.844358 0.356809 O\n0.997485 0.719585 0.828589 O\n0.502515 0.219585 0.671411 O\n0.182829 0.134790 0.317351 O\n0.817171 0.865210 0.317351 O\n0.395721 0.304155 0.422105 O\n0.338565 0.170767 0.122408 O\n0.604279 0.695845 0.422105 O\n0.590898 0.073275 0.419971 O\n0.670767 0.838565 0.622408 O\n0.909102 0.573275 0.080029 O\n0.844358 0.755098 0.643191 O\n0.655642 0.255098 0.856809 O\n0.090898 0.426725 0.080029 O\n0.497485 0.780415 0.671411 O\n0.426725 0.909102 0.919971 O\n0.304155 0.604279 0.577895 O\n0.926725 0.590898 0.580029 O\n0.567406 0.436374 0.862380 O\n0.255098 0.344358 0.143191 O\n0.502739 0.251157 0.062139 O\n0.936374 0.067406 0.362380 O\n0.573275 0.090898 0.919971 O\n0.744902 0.655642 0.143191 O\n0.248843 0.997261 0.562139 O\n0.067406 0.063626 0.637620 O\n0.719585 0.002515 0.171411 O\n0.280415 0.997485 0.171411 O\n0.344358 0.744902 0.856809 O\n0.155642 0.244902 0.643191 O\n0.219585 0.497485 0.328589 O\n0.002515 0.280415 0.828589 O\n0.829233 0.338565 0.877592 O\n0.804155 0.895721 0.922105 O\n0.997261 0.751157 0.437861 O\n0.865210 0.182829 0.682649 O\n0.002739 0.248843 0.437861 O\n0.329233 0.161435 0.622408 O\n0.365210 0.317171 0.817351 O\n0.695845 0.395721 0.577895 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.7081921685863697,
"density_atomic": 0.07379610709508136,
"volume": 1219.5765270387637,
"volume_molar": 8.160512792688202,
"formula_full": "V8 P18 O64",
"formula_reduced": "V4P9O32",
"formula_anonymous": "A4B9C32",
"energy": -708.87223058,
"energy_per_atom": -7.876358117555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.30423058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0244391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.497000Z",
"spacegroup": 114
},
{
"id": "mp-974748",
"created_at": "2022-09-04T14:42:52.784329Z",
"structure_string": "Rb3 Tm1\n1.0\n0.000000 5.091636 5.091636\n5.091636 0.000000 5.091636\n5.091636 5.091636 0.000000\nRb Tm\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Tm"
],
"chemical_system": "Rb-Tm",
"density": 2.675351457445288,
"density_atomic": 0.01515158094274749,
"volume": 263.9988536585454,
"volume_molar": 39.74595643026004,
"formula_full": "Rb3 Tm1",
"formula_reduced": "Rb3Tm",
"formula_anonymous": "AB3",
"energy": -4.9115126,
"energy_per_atom": -1.22787815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.9115126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1188933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.960000Z",
"spacegroup": 225
},
{
"id": "mp-1218519",
"created_at": "2022-09-04T14:42:53.605321Z",
"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n9.159973 -2.776263 0.000000\n9.159973 2.776263 0.000000\n8.318526 0.000000 4.734436\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.748737 0.748737 0.748737 Sr\n0.500000 0.500000 0.500000 Sr\n0.251263 0.251263 0.251263 Sr\n0.124585 0.124585 0.124585 Ti\n0.875415 0.875415 0.875415 Ti\n0.625296 0.625296 0.625296 Mn\n0.374704 0.374704 0.374704 Mn\n0.000000 0.000000 0.000000 Bi\n0.246429 0.752876 0.246429 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.753571 0.247124 0.753571 O\n0.500000 0.500000 0.000000 O\n0.753571 0.753571 0.247124 O\n0.246429 0.246429 0.752876 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.247124 0.753571 0.753571 O\n0.752876 0.246429 0.246429 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ti",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr-Ti",
"density": 5.995664362990269,
"density_atomic": 0.08305713591997667,
"volume": 240.79809372754517,
"volume_molar": 7.250600075834751,
"formula_full": "Sr3 Ti2 Mn2 Bi1 O12",
"formula_reduced": "Sr3Ti2Mn2BiO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -158.63137541,
"energy_per_atom": -7.9315687705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.05137541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0014914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.060000Z",
"spacegroup": 166
},
{
"id": "mp-761936",
"created_at": "2022-09-04T14:42:51.248216Z",
"structure_string": "Li4 Cu7 P6 O24\n1.0\n6.974809 5.538655 0.000000\n-6.974809 5.538655 0.000000\n0.000000 1.585818 6.049890\nLi Cu P O\n4 7 6 24\ndirect\n0.729916 0.729916 0.527523 Li\n0.541053 0.287210 0.531199 Li\n0.287210 0.541053 0.531199 Li\n0.055982 0.055982 0.513080 Li\n0.985276 0.360115 0.181487 Cu\n0.360115 0.985276 0.181487 Cu\n0.625948 0.375711 0.997925 Cu\n0.375711 0.625948 0.997925 Cu\n0.007375 0.007375 0.000698 Cu\n0.650381 0.006915 0.816594 Cu\n0.006915 0.650381 0.816594 Cu\n0.285196 0.904362 0.711766 P\n0.904362 0.285196 0.711766 P\n0.671628 0.671628 0.071678 P\n0.320868 0.320868 0.923206 P\n0.715185 0.085307 0.291727 P\n0.085307 0.715185 0.291727 P\n0.589497 0.767009 0.911632 O\n0.767009 0.589497 0.911632 O\n0.769115 0.769115 0.199408 O\n0.975429 0.388670 0.866651 O\n0.388670 0.975429 0.866651 O\n0.103803 0.901425 0.772021 O\n0.901425 0.103803 0.772021 O\n0.725706 0.282040 0.733197 O\n0.282040 0.725706 0.733197 O\n0.534085 0.534085 0.215746 O\n0.439743 0.439743 0.727247 O\n0.110109 0.900239 0.217254 O\n0.900239 0.110109 0.217254 O\n0.695618 0.253291 0.295021 O\n0.253291 0.695618 0.295021 O\n0.664890 0.969294 0.517032 O\n0.969294 0.664890 0.517032 O\n0.205266 0.205266 0.836857 O\n0.614849 0.013481 0.132585 O\n0.013481 0.614849 0.132585 O\n0.416875 0.235358 0.070873 O\n0.235358 0.416875 0.070873 O\n0.012789 0.347985 0.482477 O\n0.347985 0.012789 0.482477 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.7031840509469887,
"density_atomic": 0.08771416823471188,
"volume": 467.4273361435663,
"volume_molar": 6.865641983727786,
"formula_full": "Li4 Cu7 P6 O24",
"formula_reduced": "Li4Cu7(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -270.46204319000003,
"energy_per_atom": -6.596635199756098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.97404319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8936024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.925000Z",
"spacegroup": 8
},
{
"id": "mp-1016301",
"created_at": "2022-09-04T14:42:52.703433Z",
"structure_string": "Mg7 Ni1\n1.0\n3.080056 -5.334814 0.000000\n3.080056 5.334814 0.000000\n0.000000 0.000000 4.911347\nMg Ni\n7 1\ndirect\n0.166906 0.333812 0.000000 Mg\n0.666188 0.833094 0.000000 Mg\n0.166906 0.833094 0.000000 Mg\n0.825831 0.174169 0.500000 Mg\n0.348337 0.174169 0.500000 Mg\n0.825831 0.651663 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 2.3542387922172976,
"density_atomic": 0.0495657266118521,
"volume": 161.40185057000755,
"volume_molar": 12.149808288213398,
"formula_full": "Mg7 Ni1",
"formula_reduced": "Mg7Ni",
"formula_anonymous": "AB7",
"energy": -16.75894258,
"energy_per_atom": -2.0948678225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.75894258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.223000Z",
"spacegroup": 187
},
{
"id": "mp-15954",
"created_at": "2022-09-04T14:42:51.267082Z",
"structure_string": "As8 Rh4\n1.0\n6.167412 0.000000 0.000000\n0.000000 6.150453 0.000000\n0.000000 2.549461 5.696475\nAs Rh\n8 4\ndirect\n0.869639 0.661633 0.682400 As\n0.369639 0.338367 0.817600 As\n0.130361 0.338367 0.317600 As\n0.630361 0.661633 0.182400 As\n0.127669 0.844862 0.870013 As\n0.627669 0.155138 0.629987 As\n0.872331 0.155138 0.129987 As\n0.372331 0.844862 0.370013 As\n0.499636 0.728039 0.789768 Rh\n0.999636 0.271961 0.710232 Rh\n0.500364 0.271961 0.210232 Rh\n0.000364 0.728039 0.289768 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 7.769297613388762,
"density_atomic": 0.055534770921070675,
"volume": 216.0808409033525,
"volume_molar": 10.843910328826288,
"formula_full": "As8 Rh4",
"formula_reduced": "As2Rh",
"formula_anonymous": "AB2",
"energy": -72.75185159,
"energy_per_atom": -6.062654299166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75185159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.753000Z",
"spacegroup": 14
}
]
}