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=-updated_at&page=1715",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=1713",
"results": [
{
"id": "mp-1077470",
"created_at": "2022-09-04T14:47:10.599081Z",
"structure_string": "Ca2 Ni2 Ge2\n1.0\n4.197118 0.000000 0.000000\n0.000000 4.197118 0.000000\n0.000000 0.000000 6.624435\nCa Ni Ge\n2 2 2\ndirect\n0.000000 0.500000 0.322776 Ca\n0.500000 0.000000 0.677224 Ca\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.813199 Ge\n0.500000 0.000000 0.186801 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"Ge"
],
"chemical_system": "Ca-Ge-Ni",
"density": 4.878289764738466,
"density_atomic": 0.051416208562805,
"volume": 116.69471880002564,
"volume_molar": 11.712533709372877,
"formula_full": "Ca2 Ni2 Ge2",
"formula_reduced": "CaNiGe",
"formula_anonymous": "ABC",
"energy": -28.10751273,
"energy_per_atom": -4.684585455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.10751273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.907000Z",
"spacegroup": 129
},
{
"id": "mp-558598",
"created_at": "2022-09-04T14:47:02.931989Z",
"structure_string": "Si12 O24\n1.0\n-5.381910 5.381910 5.381910\n5.381910 -5.381910 5.381910\n5.381910 5.381910 -5.381910\nSi O\n12 24\ndirect\n0.876538 0.500000 0.123462 Si\n0.500000 0.376538 0.623462 Si\n0.500000 0.123462 0.876538 Si\n0.623462 0.500000 0.376538 Si\n0.123462 0.246923 0.623462 Si\n0.123462 0.876538 0.500000 Si\n0.376538 0.623462 0.500000 Si\n0.623462 0.123462 0.246923 Si\n0.876538 0.376538 0.753077 Si\n0.246923 0.623462 0.123462 Si\n0.753077 0.876538 0.376538 Si\n0.376538 0.753077 0.876538 Si\n0.412995 0.912995 0.825990 O\n0.500000 0.587005 0.412995 O\n0.000000 0.365864 0.634136 O\n0.365864 0.365864 0.731729 O\n0.087005 0.587005 0.174010 O\n0.825990 0.412995 0.912995 O\n0.912995 0.087005 0.500000 O\n0.500000 0.912995 0.087005 O\n0.174010 0.087005 0.587005 O\n0.634136 0.268271 0.634136 O\n0.412995 0.500000 0.587005 O\n0.365864 0.634136 0.000000 O\n0.365864 0.000000 0.634136 O\n0.634136 0.000000 0.365864 O\n0.087005 0.500000 0.912995 O\n0.912995 0.825990 0.412995 O\n0.000000 0.634136 0.365864 O\n0.587005 0.412995 0.500000 O\n0.365864 0.731729 0.365864 O\n0.731729 0.365864 0.365864 O\n0.587005 0.174010 0.087005 O\n0.634136 0.365864 0.000000 O\n0.634136 0.634136 0.268271 O\n0.268271 0.634136 0.634136 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9200921200827399,
"density_atomic": 0.0577342085534875,
"volume": 623.5471291972076,
"volume_molar": 10.430801618109696,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -236.20805161,
"energy_per_atom": -6.561334766944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.72005161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0008782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.906000Z",
"spacegroup": 211
},
{
"id": "mp-1212739",
"created_at": "2022-09-04T14:47:07.224698Z",
"structure_string": "Eu1 Ga3 B4 O12\n1.0\n3.761785 -4.785544 0.000000\n3.761785 4.785544 0.000000\n-2.326131 0.000000 5.625084\nEu Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Eu\n0.049705 0.950295 0.500000 Ga\n0.950295 0.500000 0.049705 Ga\n0.500000 0.049705 0.950295 Ga\n0.447889 0.552111 0.000000 B\n0.552111 0.000000 0.447889 B\n0.000000 0.447889 0.552111 B\n0.000000 0.000000 0.000000 B\n0.284929 0.522066 0.121867 O\n0.522066 0.121867 0.284929 O\n0.715071 0.878133 0.477934 O\n0.121867 0.284929 0.522066 O\n0.477934 0.715071 0.878133 O\n0.878133 0.477934 0.715071 O\n0.855019 0.144981 0.000000 O\n0.144981 0.000000 0.855019 O\n0.000000 0.855019 0.144981 O\n0.593057 0.406943 0.000000 O\n0.406943 0.000000 0.593057 O\n0.000000 0.593057 0.406943 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Ga",
"B",
"O"
],
"chemical_system": "B-Eu-Ga-O",
"density": 4.889680115534251,
"density_atomic": 0.09875195537163804,
"volume": 202.52763527297284,
"volume_molar": 6.098249637018917,
"formula_full": "Eu1 Ga3 B4 O12",
"formula_reduced": "EuGa3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -158.98065641,
"energy_per_atom": -7.949032820499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.73665641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9969468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.902000Z",
"spacegroup": 155
},
{
"id": "mp-981251",
"created_at": "2022-09-04T14:47:07.126572Z",
"structure_string": "Tm1 Ta3\n1.0\n0.000000 3.424714 3.424714\n3.424714 0.000000 3.424714\n3.424714 3.424714 0.000000\nTm Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tm",
"Ta"
],
"chemical_system": "Ta-Tm",
"density": 14.712641181650381,
"density_atomic": 0.049791713062096635,
"volume": 80.334653178361,
"volume_molar": 12.094664733646782,
"formula_full": "Tm1 Ta3",
"formula_reduced": "TmTa3",
"formula_anonymous": "AB3",
"energy": -38.66541795,
"energy_per_atom": -9.6663544875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.66541795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.902000Z",
"spacegroup": 225
},
{
"id": "mp-1205364",
"created_at": "2022-09-04T14:47:03.266797Z",
"structure_string": "Ca4 Ti4 O12\n1.0\n3.841632 -3.884078 0.000000\n3.841632 3.884078 0.000000\n0.000000 0.000000 7.696971\nCa Ti O\n4 4 12\ndirect\n0.512811 0.487189 0.250000 Ca\n0.487189 0.512811 0.750000 Ca\n0.004801 0.995199 0.250000 Ca\n0.995199 0.004801 0.750000 Ca\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.944252 0.453345 0.250000 O\n0.055748 0.546655 0.750000 O\n0.546655 0.055748 0.250000 O\n0.453345 0.944252 0.750000 O\n0.285788 0.714212 0.048833 O\n0.714212 0.285788 0.548833 O\n0.714212 0.285788 0.951167 O\n0.285788 0.714212 0.451167 O\n0.210435 0.210435 0.000000 O\n0.789565 0.789565 0.500000 O\n0.789565 0.789565 0.000000 O\n0.210435 0.210435 0.500000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.9310903761191067,
"density_atomic": 0.08707158428465597,
"volume": 229.6960617440432,
"volume_molar": 6.916310079201396,
"formula_full": "Ca4 Ti4 O12",
"formula_reduced": "CaTiO3",
"formula_anonymous": "ABC3",
"energy": -169.84824745,
"energy_per_atom": -8.4924123725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.60424745,
"band_gap": 2.1378,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.901000Z",
"spacegroup": 63
},
{
"id": "mp-1207251",
"created_at": "2022-09-04T14:47:09.386483Z",
"structure_string": "Rb6 Bi4\n1.0\n5.128474 4.959306 0.000000\n-5.128474 4.959306 0.000000\n0.000000 2.776556 9.542602\nRb Bi\n6 4\ndirect\n0.660318 0.754646 0.524624 Rb\n0.339682 0.245354 0.475376 Rb\n0.245354 0.339682 0.975376 Rb\n0.754646 0.660318 0.024624 Rb\n0.832607 0.167393 0.750000 Rb\n0.167393 0.832607 0.250000 Rb\n0.307744 0.882439 0.842317 Bi\n0.692256 0.117561 0.157683 Bi\n0.117561 0.692256 0.657683 Bi\n0.882439 0.307744 0.342317 Bi\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Rb",
"Bi"
],
"chemical_system": "Bi-Rb",
"density": 4.6138952386242735,
"density_atomic": 0.020601276423400924,
"volume": 485.40681628061805,
"volume_molar": 29.231881735053417,
"formula_full": "Rb6 Bi4",
"formula_reduced": "Rb3Bi2",
"formula_anonymous": "A2B3",
"energy": -24.49001656,
"energy_per_atom": -2.449001656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.49001656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.900000Z",
"spacegroup": 15
},
{
"id": "mp-4047",
"created_at": "2022-09-04T14:47:07.591761Z",
"structure_string": "Cs2 Si1 F6\n1.0\n0.000000 4.535773 4.535773\n4.535773 0.000000 4.535773\n4.535773 4.535773 0.000000\nCs Si F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Si\n0.809723 0.190277 0.809723 F\n0.190277 0.190277 0.809723 F\n0.809723 0.809723 0.190277 F\n0.190277 0.809723 0.190277 F\n0.190277 0.809723 0.809723 F\n0.809723 0.190277 0.190277 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Si",
"F"
],
"chemical_system": "Cs-F-Si",
"density": 3.6291493649034363,
"density_atomic": 0.04822348352709404,
"volume": 186.63106316123785,
"volume_molar": 12.487983694949165,
"formula_full": "Cs2 Si1 F6",
"formula_reduced": "Cs2SiF6",
"formula_anonymous": "AB2C6",
"energy": -49.64666238,
"energy_per_atom": -5.51629582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.87466238,
"band_gap": 6.8901,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.894000Z",
"spacegroup": 225
},
{
"id": "mp-1213304",
"created_at": "2022-09-04T14:47:10.993840Z",
"structure_string": "Cs2 Gd2 Mo4 O16\n1.0\n5.376345 5.474147 0.000000\n-5.376345 5.474147 0.000000\n0.000000 5.155125 5.926115\nCs Gd Mo O\n2 2 4 16\ndirect\n0.197228 0.802772 0.750000 Cs\n0.802772 0.197228 0.250000 Cs\n0.770457 0.229543 0.750000 Gd\n0.229543 0.770457 0.250000 Gd\n0.694313 0.692471 0.766269 Mo\n0.305687 0.307529 0.233731 Mo\n0.307529 0.305687 0.733731 Mo\n0.692471 0.694313 0.266269 Mo\n0.617804 0.757643 0.567009 O\n0.382196 0.242357 0.432991 O\n0.242357 0.382196 0.932991 O\n0.757643 0.617804 0.067009 O\n0.382899 0.072391 0.872386 O\n0.617101 0.927609 0.127614 O\n0.927609 0.617101 0.627614 O\n0.072391 0.382899 0.372386 O\n0.582714 0.369551 0.969358 O\n0.417286 0.630449 0.030642 O\n0.630449 0.417286 0.530642 O\n0.369551 0.582714 0.469358 O\n0.788381 0.944827 0.698451 O\n0.211619 0.055173 0.301549 O\n0.055173 0.211619 0.801549 O\n0.944827 0.788381 0.198451 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Gd",
"Mo",
"O"
],
"chemical_system": "Cs-Gd-Mo-O",
"density": 5.808006512219975,
"density_atomic": 0.06880303339788135,
"volume": 348.82182971803434,
"volume_molar": 8.752725661344808,
"formula_full": "Cs2 Gd2 Mo4 O16",
"formula_reduced": "CsGd(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -212.24826392,
"energy_per_atom": -8.843677663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.44826392,
"band_gap": 2.9428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.892000Z",
"spacegroup": 15
},
{
"id": "mp-561310",
"created_at": "2022-09-04T14:47:13.240613Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n4.209181 -7.290515 0.000000\n4.209181 7.290515 0.000000\n0.000000 0.000000 3.403761\nNa Li C O\n3 3 3 9\ndirect\n0.344482 0.344482 0.500000 Na\n0.000000 0.655518 0.500000 Na\n0.655518 0.000000 0.500000 Na\n0.710211 0.710211 0.000000 Li\n0.289789 0.000000 0.000000 Li\n0.000000 0.289789 0.000000 Li\n0.666667 0.333333 0.000000 C\n0.333333 0.666667 0.000000 C\n0.000000 0.000000 0.500000 C\n0.845524 0.845524 0.500000 O\n0.236522 0.748030 0.000000 O\n0.488493 0.251970 0.000000 O\n0.154476 0.000000 0.500000 O\n0.000000 0.154476 0.500000 O\n0.748030 0.236522 0.000000 O\n0.511507 0.763478 0.000000 O\n0.251970 0.488493 0.000000 O\n0.763478 0.511507 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 2.144750490066611,
"density_atomic": 0.08616435520024145,
"volume": 208.90308942913742,
"volume_molar": 6.989132276339631,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy": -120.79644203,
"energy_per_atom": -6.71091344611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.61344203000002,
"band_gap": 4.313400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.889000Z",
"spacegroup": 189
},
{
"id": "mp-1208037",
"created_at": "2022-09-04T14:47:02.621068Z",
"structure_string": "Tm16 Cd4 Pt4\n1.0\n0.000000 6.744741 6.744741\n6.744741 0.000000 6.744741\n6.744741 6.744741 0.000000\nTm Cd Pt\n16 4 4\ndirect\n0.352767 0.352767 0.352767 Tm\n0.352767 0.352767 0.941700 Tm\n0.352767 0.941700 0.352767 Tm\n0.941700 0.352767 0.352767 Tm\n0.811214 0.188786 0.188786 Tm\n0.188786 0.811214 0.811214 Tm\n0.188786 0.811214 0.188786 Tm\n0.811214 0.188786 0.811214 Tm\n0.188786 0.188786 0.811214 Tm\n0.811214 0.811214 0.188786 Tm\n0.934648 0.565352 0.565352 Tm\n0.565352 0.934648 0.934648 Tm\n0.565352 0.934648 0.565352 Tm\n0.934648 0.565352 0.934648 Tm\n0.565352 0.565352 0.934648 Tm\n0.934648 0.934648 0.565352 Tm\n0.582424 0.582424 0.582424 Cd\n0.582424 0.582424 0.252728 Cd\n0.582424 0.252728 0.582424 Cd\n0.252728 0.582424 0.582424 Cd\n0.143486 0.143486 0.143486 Pt\n0.143486 0.143486 0.569543 Pt\n0.143486 0.569543 0.143486 Pt\n0.569543 0.143486 0.143486 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Tm",
"density": 10.64239061547399,
"density_atomic": 0.03910978370967046,
"volume": 613.6571906958834,
"volume_molar": 15.39804158648655,
"formula_full": "Tm16 Cd4 Pt4",
"formula_reduced": "Tm4CdPt",
"formula_anonymous": "ABC4",
"energy": -114.55091786,
"energy_per_atom": -4.772954910833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.55091786,
"band_gap": 0.0009000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7360008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.883000Z",
"spacegroup": 216
},
{
"id": "mp-1245546",
"created_at": "2022-09-04T14:47:08.318742Z",
"structure_string": "W2 C12 N18\n1.0\n7.637618 0.978492 0.000000\n11.266545 7.769777 0.000000\n0.000000 0.000000 11.015516\nW C N\n2 12 18\ndirect\n0.000000 0.270599 0.250000 W\n0.000000 0.729401 0.750000 W\n0.686541 0.774425 0.250000 C\n0.686541 0.539033 0.750000 C\n0.313459 0.225575 0.750000 C\n0.313459 0.460967 0.250000 C\n0.683041 0.308993 0.910635 C\n0.683041 0.007965 0.089365 C\n0.683041 0.308993 0.589365 C\n0.683041 0.007965 0.410635 C\n0.316959 0.691007 0.089365 C\n0.316959 0.992035 0.910635 C\n0.316959 0.691007 0.410635 C\n0.316959 0.992035 0.589365 C\n0.000000 0.568530 0.250000 N\n0.000000 0.431470 0.750000 N\n0.392617 0.963108 0.250000 N\n0.392617 0.644275 0.750000 N\n0.607383 0.036892 0.750000 N\n0.607383 0.355725 0.250000 N\n0.000000 0.130965 0.964213 N\n0.000000 0.869035 0.035787 N\n0.000000 0.130965 0.535787 N\n0.000000 0.869035 0.464213 N\n0.382994 0.476276 0.867176 N\n0.382994 0.140730 0.132824 N\n0.382994 0.476276 0.632824 N\n0.382994 0.140730 0.367176 N\n0.617006 0.523724 0.132824 N\n0.617006 0.859270 0.867176 N\n0.617006 0.523724 0.367176 N\n0.617006 0.859270 0.632824 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"W",
"C",
"N"
],
"chemical_system": "C-N-W",
"density": 2.383334627130192,
"density_atomic": 0.060121929059774475,
"volume": 532.2517174754146,
"volume_molar": 10.016546132464683,
"formula_full": "W2 C12 N18",
"formula_reduced": "W(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -280.50222748,
"energy_per_atom": -8.76569460875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.00422748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5292814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.878000Z",
"spacegroup": 63
},
{
"id": "mp-1143703",
"created_at": "2022-09-04T14:47:10.417800Z",
"structure_string": "Si12 Te8 O48\n1.0\n-5.933196 5.933196 5.933196\n5.933196 -5.933196 5.933196\n5.933196 5.933196 -5.933196\nSi Te O\n12 8 48\ndirect\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.584207 0.894334 0.387038 O\n0.387038 0.584207 0.894334 O\n0.302831 0.310127 0.915793 O\n0.492704 0.605666 0.189873 O\n0.310127 0.894334 0.007296 O\n0.112962 0.007296 0.197169 O\n0.387038 0.302831 0.492704 O\n0.894334 0.387038 0.584207 O\n0.189873 0.197169 0.584207 O\n0.492704 0.387038 0.302831 O\n0.894334 0.007296 0.310127 O\n0.605666 0.915793 0.112962 O\n0.915793 0.112962 0.605666 O\n0.302831 0.492704 0.387038 O\n0.584207 0.189873 0.197169 O\n0.197169 0.584207 0.189873 O\n0.007296 0.310127 0.894334 O\n0.915793 0.302831 0.310127 O\n0.007296 0.197169 0.112962 O\n0.810127 0.802831 0.415793 O\n0.189873 0.492704 0.605666 O\n0.605666 0.189873 0.492704 O\n0.197169 0.112962 0.007296 O\n0.112962 0.605666 0.915793 O\n0.415793 0.105666 0.612962 O\n0.612962 0.415793 0.105666 O\n0.697169 0.689873 0.084207 O\n0.507296 0.394334 0.810127 O\n0.689873 0.105666 0.992704 O\n0.887038 0.992704 0.802831 O\n0.612962 0.697169 0.507296 O\n0.105666 0.612962 0.415793 O\n0.887038 0.394334 0.084207 O\n0.802831 0.887038 0.992704 O\n0.394334 0.810127 0.507296 O\n0.689873 0.084207 0.697169 O\n0.810127 0.507296 0.394334 O\n0.992704 0.802831 0.887038 O\n0.084207 0.697169 0.689873 O\n0.992704 0.689873 0.105666 O\n0.802831 0.415793 0.810127 O\n0.415793 0.810127 0.802831 O\n0.697169 0.507296 0.612962 O\n0.084207 0.887038 0.394334 O\n0.394334 0.084207 0.887038 O\n0.105666 0.992704 0.689873 O\n0.507296 0.612962 0.697169 O\n0.310127 0.915793 0.302831 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Si",
"Te",
"O"
],
"chemical_system": "O-Si-Te",
"density": 4.225176455326999,
"density_atomic": 0.08139220902094943,
"volume": 835.4607992332236,
"volume_molar": 7.398915488889077,
"formula_full": "Si12 Te8 O48",
"formula_reduced": "Si3(TeO6)2",
"formula_anonymous": "A2B3C12",
"energy": -479.44431727,
"energy_per_atom": -7.050651724558824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.46831727,
"band_gap": 2.4380000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0083904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.875000Z",
"spacegroup": 230
}
]
}