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=is_theoretical&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=43",
"results": [
{
"id": "mp-1061",
"created_at": "2022-09-04T14:40:43.496138Z",
"structure_string": "Pr2 Pt4\n1.0\n0.000000 3.920460 3.920460\n3.920460 0.000000 3.920460\n3.920460 3.920460 0.000000\nPr Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Pt"
],
"chemical_system": "Pr-Pt",
"density": 14.635056564269927,
"density_atomic": 0.049786336856746966,
"volume": 120.51499224102666,
"volume_molar": 12.09597078276284,
"formula_full": "Pr2 Pt4",
"formula_reduced": "PrPt2",
"formula_anonymous": "AB2",
"energy": -39.98181796,
"energy_per_atom": -6.6636363266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98181796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.130000Z",
"spacegroup": 227
},
{
"id": "mp-1189705",
"created_at": "2022-09-04T14:40:43.560420Z",
"structure_string": "Ta9 Co2 S6\n1.0\n5.163943 -8.944211 0.000000\n5.163943 8.944211 0.000000\n0.000000 0.000000 3.327700\nTa Co S\n9 2 6\ndirect\n0.541749 0.541749 0.000000 Ta\n0.458251 0.000000 0.000000 Ta\n0.000000 0.458251 0.000000 Ta\n0.798322 0.537093 0.500000 Ta\n0.462907 0.261228 0.500000 Ta\n0.738772 0.201678 0.500000 Ta\n0.537093 0.798322 0.500000 Ta\n0.261228 0.462907 0.500000 Ta\n0.201678 0.738772 0.500000 Ta\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.723499 0.723499 0.500000 S\n0.276501 0.000000 0.500000 S\n0.000000 0.276501 0.500000 S\n0.295465 0.295465 0.000000 S\n0.704535 0.000000 0.000000 S\n0.000000 0.704535 0.000000 S\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ta",
"Co",
"S"
],
"chemical_system": "Co-S-Ta",
"density": 10.473253794014372,
"density_atomic": 0.055303330097484,
"volume": 307.39559390065386,
"volume_molar": 10.88929138513844,
"formula_full": "Ta9 Co2 S6",
"formula_reduced": "Ta9(CoS3)2",
"formula_anonymous": "A2B6C9",
"energy": -161.49258904,
"energy_per_atom": -9.499564061176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.47458904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.330000Z",
"spacegroup": 189
},
{
"id": "mp-557858",
"created_at": "2022-09-04T14:40:42.206779Z",
"structure_string": "Cs12 U8 Ge8 O44\n1.0\n12.766259 0.000000 0.000000\n0.000000 7.203473 0.000000\n0.000000 4.125269 15.499970\nCs U Ge O\n12 8 8 44\ndirect\n0.173045 0.006574 0.074926 Cs\n0.845545 0.514085 0.408962 Cs\n0.654455 0.514085 0.908962 Cs\n0.826955 0.993426 0.925074 Cs\n0.326955 0.006574 0.574926 Cs\n0.350758 0.554793 0.834253 Cs\n0.149242 0.554793 0.334253 Cs\n0.673045 0.993426 0.425074 Cs\n0.850758 0.445207 0.665747 Cs\n0.345545 0.485915 0.091038 Cs\n0.649242 0.445207 0.165747 Cs\n0.154455 0.485915 0.591038 Cs\n0.054771 0.848224 0.759183 U\n0.445229 0.848224 0.259183 U\n0.945229 0.151776 0.240817 U\n0.554771 0.151776 0.740817 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.422624 0.302851 0.325893 Ge\n0.791906 0.950861 0.661439 Ge\n0.577376 0.697149 0.674107 Ge\n0.291906 0.049139 0.838561 Ge\n0.208094 0.049139 0.338561 Ge\n0.077376 0.302851 0.825893 Ge\n0.922624 0.697149 0.174107 Ge\n0.708094 0.950861 0.161439 Ge\n0.477065 0.760008 0.386473 O\n0.955010 0.742859 0.519040 O\n0.144917 0.461772 0.006303 O\n0.278360 0.905352 0.283457 O\n0.522935 0.239992 0.613527 O\n0.970394 0.842964 0.239607 O\n0.044990 0.257141 0.480960 O\n0.145744 0.917533 0.433967 O\n0.510661 0.306777 0.409851 O\n0.854256 0.082467 0.566033 O\n0.221640 0.905352 0.783457 O\n0.721640 0.094648 0.716543 O\n0.701883 0.789978 0.628138 O\n0.903204 0.458269 0.238024 O\n0.403204 0.541731 0.261976 O\n0.798117 0.789978 0.128138 O\n0.583796 0.078810 0.871060 O\n0.644917 0.538228 0.493697 O\n0.778360 0.094648 0.216543 O\n0.470394 0.157036 0.260393 O\n0.029606 0.157036 0.760393 O\n0.455010 0.257141 0.980960 O\n0.355083 0.461772 0.506303 O\n0.096796 0.541731 0.761976 O\n0.416204 0.921190 0.128940 O\n0.989339 0.306777 0.909851 O\n0.645744 0.082467 0.066033 O\n0.298117 0.210022 0.371862 O\n0.354256 0.917533 0.933967 O\n0.977065 0.239992 0.113527 O\n0.022935 0.760008 0.886473 O\n0.114541 0.187010 0.266983 O\n0.855083 0.538228 0.993697 O\n0.201883 0.210022 0.871862 O\n0.544990 0.742859 0.019040 O\n0.885459 0.812990 0.733017 O\n0.010661 0.693223 0.090149 O\n0.083796 0.921190 0.628940 O\n0.529606 0.842964 0.739607 O\n0.614541 0.812990 0.233017 O\n0.489339 0.693223 0.590149 O\n0.596796 0.458269 0.738024 O\n0.385459 0.187010 0.766983 O\n0.916204 0.078810 0.371060 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"U",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-O-U",
"density": 5.5734114121808345,
"density_atomic": 0.05051217335823589,
"volume": 1425.3989724292978,
"volume_molar": 11.922157293234154,
"formula_full": "Cs12 U8 Ge8 O44",
"formula_reduced": "Cs3U2Ge2O11",
"formula_anonymous": "A2B2C3D11",
"energy": -560.29420363,
"energy_per_atom": -7.7818639393055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.06620363,
"band_gap": 0.1942999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.659178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.157000Z",
"spacegroup": 14
},
{
"id": "mp-583684",
"created_at": "2022-09-04T14:40:43.514948Z",
"structure_string": "Eu2 Cd22\n1.0\n-6.073212 6.073212 3.910948\n6.073212 -6.073212 3.910948\n6.073212 6.073212 -3.910948\nEu Cd\n2 22\ndirect\n0.500000 0.500000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.995586 0.320516 0.915058 Cd\n0.125000 0.875000 0.750000 Cd\n0.570516 0.155458 0.824931 Cd\n0.995586 0.080527 0.675069 Cd\n0.570516 0.745586 0.415058 Cd\n0.919473 0.594542 0.915058 Cd\n0.919473 0.004414 0.324931 Cd\n0.844542 0.429484 0.175069 Cd\n0.254414 0.669473 0.824931 Cd\n0.250000 0.750000 0.500000 Cd\n0.679484 0.004414 0.084942 Cd\n0.000000 0.000000 0.000000 Cd\n0.625000 0.875000 0.750000 Cd\n0.679484 0.594542 0.675069 Cd\n0.405458 0.080527 0.084942 Cd\n0.254414 0.429484 0.584942 Cd\n0.330527 0.745586 0.175069 Cd\n0.330527 0.155458 0.584942 Cd\n0.844542 0.669473 0.415058 Cd\n0.405458 0.320516 0.324931 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Eu",
"Cd"
],
"chemical_system": "Cd-Eu",
"density": 7.991740429142373,
"density_atomic": 0.04159415691056941,
"volume": 577.0041222761605,
"volume_molar": 14.47833351436371,
"formula_full": "Eu2 Cd22",
"formula_reduced": "EuCd11",
"formula_anonymous": "AB11",
"energy": -43.6636101,
"energy_per_atom": -1.8193170875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.6636101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0754452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.130000Z",
"spacegroup": 141
},
{
"id": "mp-15002",
"created_at": "2022-09-04T14:40:43.577006Z",
"structure_string": "Sr4 Ca2 Ir2 O12\n1.0\n5.938817 0.000000 0.000000\n0.000000 5.801226 0.000000\n0.000000 5.750594 8.262550\nSr Ca Ir O\n4 2 2 12\ndirect\n0.046693 0.239766 0.749425 Sr\n0.546693 0.760234 0.750575 Sr\n0.453307 0.239766 0.249425 Sr\n0.953307 0.760234 0.250575 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.026805 0.311242 0.271478 O\n0.526805 0.688758 0.228522 O\n0.973195 0.688758 0.728522 O\n0.473195 0.311242 0.771478 O\n0.729988 0.863041 0.452486 O\n0.229988 0.136959 0.047514 O\n0.270012 0.136959 0.547514 O\n0.770012 0.863041 0.952486 O\n0.311244 0.769379 0.959449 O\n0.811244 0.230621 0.540551 O\n0.688756 0.230621 0.040551 O\n0.188756 0.769379 0.459449 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 5.87451237382179,
"density_atomic": 0.07025806220573759,
"volume": 284.66483948039644,
"volume_molar": 8.571458663868764,
"formula_full": "Sr4 Ca2 Ir2 O12",
"formula_reduced": "Sr2CaIrO6",
"formula_anonymous": "ABC2D6",
"energy": -138.74881185,
"energy_per_atom": -6.937440592500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.50481185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.00327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.258000Z",
"spacegroup": 14
},
{
"id": "mp-1079810",
"created_at": "2022-09-04T14:40:43.580594Z",
"structure_string": "Hf3 Sn6\n1.0\n2.774904 -4.806275 0.000000\n2.774904 4.806275 0.000000\n0.000000 0.000000 7.679698\nHf Sn\n3 6\ndirect\n0.500000 0.500000 0.333333 Hf\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.666667 Hf\n0.167559 0.832441 0.333333 Sn\n0.167559 0.335117 0.000000 Sn\n0.664883 0.832441 0.666667 Sn\n0.832441 0.167559 0.333333 Sn\n0.832441 0.664883 0.000000 Sn\n0.335117 0.167559 0.666667 Sn\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Hf",
"Sn"
],
"chemical_system": "Hf-Sn",
"density": 10.114373753851497,
"density_atomic": 0.0439351175489836,
"volume": 204.84752294029556,
"volume_molar": 13.706895749819878,
"formula_full": "Hf3 Sn6",
"formula_reduced": "HfSn2",
"formula_anonymous": "AB2",
"energy": -56.34669714,
"energy_per_atom": -6.260744126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.34669714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.003000Z",
"spacegroup": 180
},
{
"id": "mp-30108",
"created_at": "2022-09-04T14:40:42.030298Z",
"structure_string": "P4 Pb2 Au4\n1.0\n1.649906 -5.782846 0.000000\n1.649906 5.782846 0.000000\n0.000000 0.000000 11.381909\nP Pb Au\n4 2 4\ndirect\n0.798414 0.201586 0.543527 P\n0.201586 0.798414 0.043527 P\n0.201586 0.798414 0.456473 P\n0.798414 0.201586 0.956473 P\n0.522888 0.477112 0.750000 Pb\n0.477112 0.522888 0.250000 Pb\n0.000000 0.000000 0.000000 Au\n0.776110 0.223890 0.750000 Au\n0.000000 0.000000 0.500000 Au\n0.223890 0.776110 0.250000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"P",
"Pb",
"Au"
],
"chemical_system": "Au-P-Pb",
"density": 10.139102696611184,
"density_atomic": 0.04604198790537858,
"volume": 217.19305475148283,
"volume_molar": 13.079671478078163,
"formula_full": "P4 Pb2 Au4",
"formula_reduced": "P2PbAu2",
"formula_anonymous": "AB2C2",
"energy": -43.49969294,
"energy_per_atom": -4.349969294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.49969294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.052000Z",
"spacegroup": 63
},
{
"id": "mp-1204620",
"created_at": "2022-09-04T14:40:43.440143Z",
"structure_string": "Zn4 H36 C16 N12 O24\n1.0\n8.566569 0.000000 0.000000\n0.000000 11.920002 0.000000\n0.000000 0.000000 8.980450\nZn H C N O\n4 36 16 12 24\ndirect\n0.253722 0.750000 0.250000 Zn\n0.246278 0.250000 0.250000 Zn\n0.746278 0.250000 0.750000 Zn\n0.753722 0.750000 0.750000 Zn\n0.250000 0.500000 0.176336 H\n0.250000 0.000000 0.323664 H\n0.750000 0.500000 0.823664 H\n0.750000 0.000000 0.676336 H\n0.590077 0.714153 0.428357 H\n0.909923 0.285847 0.428357 H\n0.590077 0.785847 0.071643 H\n0.909923 0.214153 0.071643 H\n0.409923 0.285847 0.571643 H\n0.090077 0.714153 0.571643 H\n0.409923 0.214153 0.928357 H\n0.090077 0.785847 0.928357 H\n0.331516 0.577221 0.568584 H\n0.168484 0.422779 0.568584 H\n0.331516 0.922779 0.931416 H\n0.168484 0.077221 0.931416 H\n0.668484 0.422779 0.431416 H\n0.831516 0.577221 0.431416 H\n0.668484 0.077221 0.068584 H\n0.831516 0.922779 0.068584 H\n0.414035 0.624149 0.740376 H\n0.085965 0.375851 0.740376 H\n0.414035 0.875851 0.759624 H\n0.085965 0.124149 0.759624 H\n0.585965 0.375851 0.259624 H\n0.914035 0.624149 0.259624 H\n0.585965 0.124149 0.240376 H\n0.914035 0.875851 0.240376 H\n0.313795 0.558767 0.962487 H\n0.186205 0.441233 0.962487 H\n0.313795 0.941233 0.537513 H\n0.186205 0.058767 0.537513 H\n0.686205 0.441233 0.037513 H\n0.813795 0.558767 0.037513 H\n0.686205 0.058767 0.462487 H\n0.813795 0.941233 0.462487 H\n0.250000 0.500000 0.298840 C\n0.250000 0.000000 0.201160 C\n0.750000 0.500000 0.701160 C\n0.750000 0.000000 0.798840 C\n0.518214 0.777716 0.487052 C\n0.981786 0.222284 0.487052 C\n0.518214 0.722284 0.012948 C\n0.981786 0.277716 0.012948 C\n0.481786 0.222284 0.512948 C\n0.018214 0.777716 0.512948 C\n0.481786 0.277716 0.987052 C\n0.018214 0.722284 0.987052 C\n0.250000 0.500000 0.756807 C\n0.250000 0.000000 0.743193 C\n0.750000 0.500000 0.243193 C\n0.750000 0.000000 0.256807 C\n0.339698 0.573035 0.682153 N\n0.160302 0.426965 0.682153 N\n0.339698 0.926965 0.817847 N\n0.160302 0.073035 0.817847 N\n0.660302 0.426965 0.317847 N\n0.839698 0.573035 0.317847 N\n0.660302 0.073035 0.182153 N\n0.839698 0.926965 0.182153 N\n0.250000 0.500000 0.905184 N\n0.250000 0.000000 0.594816 N\n0.750000 0.500000 0.094816 N\n0.750000 0.000000 0.405184 N\n0.258607 0.593832 0.365555 O\n0.241393 0.406168 0.365555 O\n0.258607 0.906168 0.134445 O\n0.241393 0.093832 0.134445 O\n0.741393 0.406168 0.634445 O\n0.758607 0.593832 0.634445 O\n0.741393 0.093832 0.865555 O\n0.758607 0.906168 0.865555 O\n0.397639 0.816051 0.421942 O\n0.102361 0.183949 0.421942 O\n0.397639 0.683949 0.078058 O\n0.102361 0.316051 0.078058 O\n0.602361 0.183949 0.578058 O\n0.897639 0.816051 0.578058 O\n0.602361 0.316051 0.921942 O\n0.897639 0.683949 0.921942 O\n0.560171 0.808374 0.616314 O\n0.939829 0.191626 0.616314 O\n0.560171 0.691626 0.883686 O\n0.939829 0.308374 0.883686 O\n0.439829 0.191626 0.383686 O\n0.060171 0.808374 0.383686 O\n0.439829 0.308374 0.116314 O\n0.060171 0.691626 0.116314 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8871297133983422,
"density_atomic": 0.10032437955688006,
"volume": 917.0253572098051,
"volume_molar": 6.002669327833399,
"formula_full": "Zn4 H36 C16 N12 O24",
"formula_reduced": "ZnH9C4(NO2)3",
"formula_anonymous": "AB3C4D6E9",
"energy": -581.1386226100001,
"energy_per_atom": -6.316724158804349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.31862261,
"band_gap": 4.4984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0462205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.443000Z",
"spacegroup": 52
},
{
"id": "mp-6152",
"created_at": "2022-09-04T14:40:43.634819Z",
"structure_string": "La4 Zn2 Ir2 O12\n1.0\n5.822854 0.000000 0.000000\n0.000000 5.590162 0.000000\n0.000000 5.576963 7.970542\nLa Zn Ir O\n4 2 2 12\ndirect\n0.559518 0.734025 0.751023 La\n0.059518 0.265975 0.748977 La\n0.940482 0.734025 0.251023 La\n0.440482 0.265975 0.248977 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.528068 0.849293 0.246522 O\n0.028068 0.150707 0.253478 O\n0.471932 0.150707 0.753478 O\n0.971932 0.849293 0.746522 O\n0.802180 0.652796 0.550196 O\n0.302180 0.347204 0.949804 O\n0.197820 0.347204 0.449804 O\n0.697820 0.652796 0.050196 O\n0.208912 0.757939 0.051879 O\n0.708912 0.242061 0.448121 O\n0.791088 0.242061 0.948121 O\n0.291088 0.757939 0.551879 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Zn",
"Ir",
"O"
],
"chemical_system": "Ir-La-O-Zn",
"density": 8.082737098785259,
"density_atomic": 0.0770871245914573,
"volume": 259.4466988617756,
"volume_molar": 7.812122701314722,
"formula_full": "La4 Zn2 Ir2 O12",
"formula_reduced": "La2ZnIrO6",
"formula_anonymous": "ABC2D6",
"energy": -152.39134329,
"energy_per_atom": -7.6195671645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.14734329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.609000Z",
"spacegroup": 14
},
{
"id": "mp-27578",
"created_at": "2022-09-04T14:40:43.463925Z",
"structure_string": "As16 S64 F96\n1.0\n13.694594 0.000000 0.000000\n0.000000 15.466880 0.000000\n0.000000 5.124774 15.847238\nAs S F\n16 64 96\ndirect\n0.033979 0.311337 0.413127 As\n0.533979 0.688663 0.086873 As\n0.966021 0.688663 0.586873 As\n0.466021 0.311337 0.913127 As\n0.037354 0.995609 0.746867 As\n0.537354 0.004391 0.753133 As\n0.962646 0.004391 0.253133 As\n0.462646 0.995609 0.246867 As\n0.055457 0.264051 0.932630 As\n0.555457 0.735949 0.567370 As\n0.944543 0.735949 0.067370 As\n0.444543 0.264051 0.432630 As\n0.228620 0.627227 0.364709 As\n0.728620 0.372773 0.135291 As\n0.771380 0.372773 0.635291 As\n0.271380 0.627227 0.864709 As\n0.177449 0.831986 0.636948 S\n0.677449 0.168014 0.863052 S\n0.822551 0.168014 0.363052 S\n0.322551 0.831986 0.136948 S\n0.302354 0.883353 0.673932 S\n0.802354 0.116647 0.826068 S\n0.697646 0.116647 0.326068 S\n0.197646 0.883353 0.173932 S\n0.344162 0.983204 0.567149 S\n0.844162 0.016796 0.932851 S\n0.655838 0.016796 0.432851 S\n0.155838 0.983204 0.067149 S\n0.218883 0.054968 0.523285 S\n0.718883 0.945032 0.976715 S\n0.781117 0.945032 0.476715 S\n0.281117 0.054968 0.023285 S\n0.226581 0.056239 0.400089 S\n0.726581 0.943761 0.099911 S\n0.773419 0.943761 0.599911 S\n0.273419 0.056239 0.900089 S\n0.174914 0.925915 0.421388 S\n0.674914 0.074085 0.078612 S\n0.825086 0.074085 0.578612 S\n0.325086 0.925915 0.921388 S\n0.301036 0.855705 0.466258 S\n0.801036 0.144295 0.033742 S\n0.698964 0.144295 0.533742 S\n0.198964 0.855705 0.966258 S\n0.260198 0.760938 0.576364 S\n0.760198 0.239062 0.923636 S\n0.739802 0.239062 0.423636 S\n0.239802 0.760938 0.076364 S\n0.136107 0.456547 0.067871 S\n0.636107 0.543453 0.432129 S\n0.863893 0.543453 0.932129 S\n0.363893 0.456547 0.567871 S\n0.067945 0.346747 0.152734 S\n0.567945 0.653253 0.347266 S\n0.932055 0.653253 0.847266 S\n0.432055 0.346747 0.652734 S\n0.184912 0.273342 0.213585 S\n0.684912 0.726658 0.286415 S\n0.815088 0.726658 0.786415 S\n0.315088 0.273342 0.713585 S\n0.276755 0.266937 0.117950 S\n0.776755 0.733063 0.382050 S\n0.723245 0.733063 0.882050 S\n0.223245 0.266937 0.617950 S\n0.405430 0.295068 0.167925 S\n0.905430 0.704932 0.332075 S\n0.594570 0.704932 0.832075 S\n0.094570 0.295068 0.667925 S\n0.379676 0.433521 0.127629 S\n0.879676 0.566479 0.372371 S\n0.620324 0.566479 0.872371 S\n0.120324 0.433521 0.627629 S\n0.285496 0.440136 0.220806 S\n0.785496 0.559864 0.279194 S\n0.714504 0.559864 0.779194 S\n0.214504 0.440136 0.720806 S\n0.169780 0.516906 0.158357 S\n0.669780 0.483094 0.341643 S\n0.830220 0.483094 0.841643 S\n0.330220 0.516906 0.658357 S\n0.037665 0.390419 0.469925 F\n0.537665 0.609581 0.030075 F\n0.962335 0.609581 0.530075 F\n0.462335 0.390419 0.969925 F\n0.134224 0.250405 0.472950 F\n0.634224 0.749595 0.027050 F\n0.865776 0.749595 0.527050 F\n0.365776 0.250405 0.972950 F\n0.115886 0.378853 0.336977 F\n0.615886 0.621147 0.163023 F\n0.884114 0.621147 0.663023 F\n0.384114 0.378853 0.836977 F\n0.952740 0.240104 0.487897 F\n0.452740 0.759896 0.012103 F\n0.047260 0.759896 0.512103 F\n0.547260 0.240104 0.987897 F\n0.932667 0.369046 0.353721 F\n0.432667 0.630954 0.146279 F\n0.067333 0.630954 0.646279 F\n0.567333 0.369046 0.853721 F\n0.031585 0.231745 0.354625 F\n0.531585 0.768255 0.145375 F\n0.968415 0.768255 0.645375 F\n0.468415 0.231745 0.854625 F\n0.052522 0.990149 0.854219 F\n0.552522 0.009851 0.645781 F\n0.947478 0.009851 0.145781 F\n0.447478 0.990149 0.354219 F\n0.157807 0.040443 0.723816 F\n0.657807 0.959557 0.776184 F\n0.842193 0.959557 0.276184 F\n0.342193 0.040443 0.223816 F\n0.916937 0.951627 0.768871 F\n0.416937 0.048373 0.731129 F\n0.083063 0.048373 0.231129 F\n0.583063 0.951627 0.268871 F\n0.085115 0.883933 0.769935 F\n0.585115 0.116067 0.730065 F\n0.914885 0.116067 0.230065 F\n0.414885 0.883933 0.269935 F\n0.990667 0.107778 0.723875 F\n0.490667 0.892222 0.776125 F\n0.009333 0.892222 0.276125 F\n0.509333 0.107778 0.223875 F\n0.022137 0.000889 0.639388 F\n0.522137 0.999111 0.860612 F\n0.977863 0.999111 0.360612 F\n0.477863 0.000889 0.139388 F\n0.001756 0.159346 0.932241 F\n0.501756 0.840654 0.567759 F\n0.998244 0.840654 0.067759 F\n0.498244 0.159346 0.432241 F\n0.159937 0.239542 0.880187 F\n0.659937 0.760458 0.619813 F\n0.840063 0.760458 0.119813 F\n0.340063 0.239542 0.380187 F\n0.109462 0.207376 0.032220 F\n0.609462 0.792624 0.467780 F\n0.890538 0.792624 0.967780 F\n0.390538 0.207376 0.532220 F\n0.000725 0.320659 0.833988 F\n0.500725 0.679341 0.666012 F\n0.999275 0.679341 0.166012 F\n0.499275 0.320659 0.333988 F\n0.949551 0.287674 0.985144 F\n0.449551 0.712326 0.514856 F\n0.050449 0.712326 0.014856 F\n0.550449 0.287674 0.485144 F\n0.107676 0.367682 0.935549 F\n0.607676 0.632318 0.564451 F\n0.892324 0.632318 0.064451 F\n0.392324 0.367682 0.435549 F\n0.211348 0.747070 0.339039 F\n0.711348 0.252930 0.160961 F\n0.788652 0.252930 0.660961 F\n0.288652 0.747070 0.839039 F\n0.100555 0.611957 0.369359 F\n0.600555 0.388043 0.130641 F\n0.899445 0.388043 0.630641 F\n0.399445 0.611957 0.869359 F\n0.226290 0.637196 0.254655 F\n0.726290 0.362804 0.245345 F\n0.773710 0.362804 0.745345 F\n0.273710 0.637196 0.754655 F\n0.231936 0.617555 0.474283 F\n0.731936 0.382445 0.025717 F\n0.768064 0.382445 0.525717 F\n0.268064 0.617555 0.974283 F\n0.356783 0.644853 0.358817 F\n0.856783 0.355147 0.141183 F\n0.643217 0.355147 0.641183 F\n0.143217 0.644853 0.858817 F\n0.246811 0.509144 0.389280 F\n0.746811 0.490856 0.110720 F\n0.753189 0.490856 0.610720 F\n0.253189 0.509144 0.889280 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"As",
"S",
"F"
],
"chemical_system": "As-F-S",
"density": 2.5104899627292894,
"density_atomic": 0.05243330219679835,
"volume": 3356.6453499231793,
"volume_molar": 11.485335669680023,
"formula_full": "As16 S64 F96",
"formula_reduced": "As(S2F3)2",
"formula_anonymous": "AB4C6",
"energy": -832.07383451,
"energy_per_atom": -4.727692241534091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -755.5298345099999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.528000Z",
"spacegroup": 14
},
{
"id": "mp-680395",
"created_at": "2022-09-04T14:40:43.476187Z",
"structure_string": "Li48 As112\n1.0\n12.660346 0.000000 0.000000\n0.000000 12.745591 0.000000\n0.000000 0.000000 22.882369\nLi As\n48 112\ndirect\n0.779811 0.542786 0.805752 Li\n0.013139 0.246677 0.851265 Li\n0.119346 0.419216 0.481543 Li\n0.220189 0.957214 0.305752 Li\n0.816931 0.004408 0.315204 Li\n0.316931 0.495592 0.315204 Li\n0.279811 0.957214 0.805752 Li\n0.183069 0.995592 0.684797 Li\n0.486861 0.246677 0.351265 Li\n0.683069 0.504408 0.684797 Li\n0.986861 0.253323 0.351265 Li\n0.799488 0.334949 0.848274 Li\n0.799488 0.834949 0.651726 Li\n0.880654 0.080784 0.981543 Li\n0.163233 0.746234 0.925717 Li\n0.816931 0.504408 0.184796 Li\n0.200512 0.665051 0.151726 Li\n0.663233 0.253766 0.574283 Li\n0.299488 0.165051 0.848274 Li\n0.299488 0.665051 0.651726 Li\n0.183069 0.495592 0.815203 Li\n0.513139 0.253323 0.851265 Li\n0.279811 0.457214 0.694248 Li\n0.683069 0.004408 0.815203 Li\n0.200512 0.165051 0.348274 Li\n0.513139 0.753323 0.648735 Li\n0.013139 0.746677 0.648735 Li\n0.316931 0.995592 0.184796 Li\n0.220189 0.457214 0.194248 Li\n0.663233 0.753766 0.925717 Li\n0.380654 0.419216 0.981543 Li\n0.779811 0.042786 0.694248 Li\n0.336767 0.246234 0.074283 Li\n0.720189 0.042786 0.194248 Li\n0.700512 0.834949 0.151726 Li\n0.380654 0.919216 0.518457 Li\n0.880654 0.580784 0.518457 Li\n0.986861 0.753323 0.148735 Li\n0.619346 0.580784 0.018457 Li\n0.163233 0.246234 0.574283 Li\n0.619346 0.080784 0.481543 Li\n0.336767 0.746234 0.425717 Li\n0.720189 0.542786 0.305752 Li\n0.700512 0.334949 0.348274 Li\n0.119346 0.919216 0.018457 Li\n0.836767 0.753766 0.425717 Li\n0.486861 0.746677 0.148735 Li\n0.836767 0.253766 0.074283 Li\n0.155377 0.852006 0.210326 As\n0.025693 0.387280 0.131417 As\n0.525693 0.612720 0.368583 As\n0.640667 0.371142 0.776426 As\n0.885872 0.244014 0.699916 As\n0.908993 0.843881 0.962127 As\n0.987080 0.014002 0.789010 As\n0.974307 0.112720 0.631417 As\n0.348753 0.531828 0.510727 As\n0.084376 0.235461 0.693563 As\n0.584376 0.264539 0.693563 As\n0.859333 0.871142 0.223574 As\n0.487080 0.485998 0.789010 As\n0.012920 0.485998 0.289010 As\n0.855064 0.284888 0.954590 As\n0.526972 0.449020 0.312956 As\n0.655377 0.147994 0.289674 As\n0.974307 0.612720 0.868583 As\n0.473028 0.050980 0.812956 As\n0.140667 0.128858 0.776426 As\n0.167676 0.262631 0.955250 As\n0.844623 0.147994 0.789674 As\n0.512920 0.014002 0.289010 As\n0.261939 0.554151 0.923339 As\n0.512920 0.514002 0.210990 As\n0.385872 0.755986 0.800084 As\n0.114128 0.755986 0.300084 As\n0.832324 0.237369 0.455250 As\n0.576373 0.409805 0.931869 As\n0.923627 0.409805 0.431869 As\n0.026972 0.550980 0.187044 As\n0.076373 0.090195 0.931869 As\n0.167676 0.762631 0.544750 As\n0.423627 0.090195 0.431869 As\n0.344623 0.352006 0.789674 As\n0.526972 0.949020 0.187044 As\n0.217518 0.963309 0.918006 As\n0.859333 0.371142 0.276426 As\n0.415624 0.735461 0.306437 As\n0.238061 0.054151 0.076661 As\n0.423627 0.590195 0.068131 As\n0.848753 0.468172 0.989273 As\n0.359333 0.628858 0.223574 As\n0.217518 0.463309 0.581994 As\n0.651247 0.468172 0.489273 As\n0.987080 0.514002 0.710990 As\n0.973028 0.949020 0.687044 As\n0.832324 0.737369 0.044750 As\n0.614128 0.744014 0.300084 As\n0.332324 0.762631 0.044750 As\n0.359333 0.128858 0.276426 As\n0.408993 0.656119 0.962127 As\n0.487080 0.985998 0.710990 As\n0.344623 0.852006 0.710326 As\n0.238061 0.554151 0.423339 As\n0.844623 0.647994 0.710326 As\n0.667676 0.237369 0.955250 As\n0.151247 0.531828 0.010727 As\n0.782482 0.536691 0.418006 As\n0.076373 0.590195 0.568131 As\n0.667676 0.737369 0.544750 As\n0.026972 0.050980 0.312956 As\n0.782482 0.036691 0.081994 As\n0.855064 0.784888 0.545410 As\n0.923627 0.909805 0.068131 As\n0.151247 0.031828 0.489273 As\n0.385872 0.255986 0.699916 As\n0.738061 0.445849 0.076661 As\n0.525693 0.112720 0.131417 As\n0.261939 0.054151 0.576661 As\n0.025693 0.887280 0.368583 As\n0.761939 0.945849 0.923339 As\n0.473028 0.550980 0.687044 As\n0.591007 0.843881 0.462127 As\n0.973028 0.449020 0.812956 As\n0.915624 0.764539 0.306437 As\n0.591007 0.343881 0.037873 As\n0.144936 0.715112 0.045410 As\n0.738061 0.945849 0.423339 As\n0.644936 0.284888 0.454590 As\n0.885872 0.744014 0.800084 As\n0.640667 0.871142 0.723574 As\n0.655377 0.647994 0.210326 As\n0.848753 0.968172 0.510727 As\n0.761939 0.445849 0.576661 As\n0.474307 0.387280 0.631417 As\n0.408993 0.156119 0.537873 As\n0.084376 0.735461 0.806437 As\n0.355064 0.715112 0.545410 As\n0.584376 0.764539 0.806437 As\n0.644936 0.784888 0.045410 As\n0.114128 0.255986 0.199916 As\n0.140667 0.628858 0.723574 As\n0.348753 0.031828 0.989273 As\n0.155377 0.352006 0.289674 As\n0.282482 0.963309 0.418006 As\n0.915624 0.264539 0.193563 As\n0.614128 0.244014 0.199916 As\n0.332324 0.262631 0.455250 As\n0.576373 0.909805 0.568131 As\n0.282482 0.463309 0.081994 As\n0.717518 0.536691 0.918006 As\n0.717518 0.036691 0.581994 As\n0.908993 0.343881 0.537873 As\n0.091007 0.156119 0.037873 As\n0.144936 0.215112 0.454590 As\n0.012920 0.985998 0.210990 As\n0.474307 0.887280 0.868583 As\n0.091007 0.656119 0.462127 As\n0.651247 0.968172 0.010727 As\n0.415624 0.235461 0.193563 As\n0.355064 0.215112 0.954590 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Li",
"As"
],
"chemical_system": "As-Li",
"density": 3.9235346441587073,
"density_atomic": 0.04333246999771053,
"volume": 3692.38125609857,
"volume_molar": 13.897524789881997,
"formula_full": "Li48 As112",
"formula_reduced": "Li3As7",
"formula_anonymous": "A3B7",
"energy": -659.98667383,
"energy_per_atom": -4.1249167114375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.98667383,
"band_gap": 1.3268999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.318000Z",
"spacegroup": 61
},
{
"id": "mp-1192256",
"created_at": "2022-09-04T14:40:54.368332Z",
"structure_string": "Dy6 Ga2 Co2 S14\n1.0\n4.770407 -8.262588 0.000000\n4.770407 8.262588 0.000000\n0.000000 0.000000 6.133638\nDy Ga Co S\n6 2 2 14\ndirect\n0.154460 0.373293 0.824367 Dy\n0.218833 0.845540 0.824367 Dy\n0.626707 0.781167 0.824367 Dy\n0.845540 0.626707 0.324367 Dy\n0.781167 0.154460 0.324367 Dy\n0.373293 0.218833 0.324367 Dy\n0.666667 0.333333 0.896107 Ga\n0.333333 0.666667 0.396107 Ga\n0.000000 0.000000 0.490371 Co\n0.000000 0.000000 0.990371 Co\n0.433090 0.518800 0.553833 S\n0.085710 0.566910 0.553833 S\n0.481200 0.914290 0.553833 S\n0.566910 0.481200 0.053833 S\n0.914290 0.433090 0.053833 S\n0.518800 0.085710 0.053833 S\n0.666667 0.333333 0.529280 S\n0.333333 0.666667 0.029280 S\n0.871960 0.095562 0.733891 S\n0.223602 0.128040 0.733891 S\n0.904438 0.776398 0.733891 S\n0.128040 0.904438 0.233891 S\n0.776398 0.871960 0.233891 S\n0.095562 0.223602 0.233891 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Ga",
"Co",
"S"
],
"chemical_system": "Co-Dy-Ga-S",
"density": 5.773705055405733,
"density_atomic": 0.04963540543243808,
"volume": 483.52581772839414,
"volume_molar": 12.13275223106039,
"formula_full": "Dy6 Ga2 Co2 S14",
"formula_reduced": "Dy3GaCoS7",
"formula_anonymous": "ABC3D7",
"energy": -147.95307349,
"energy_per_atom": -6.164711395416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.91107349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.674000Z",
"spacegroup": 173
}
]
}