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_gap_direct&page=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=80",
"results": [
{
"id": "mp-1523046",
"created_at": "2022-09-04T14:47:07.954163Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n0.000000 -4.042582 -4.042582\n4.042582 -0.000000 -4.042582\n4.042582 -4.042582 0.000000\nSr Hf Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.744058 0.255942 0.255942 O\n0.255942 0.744058 0.744058 O\n0.744058 0.255942 0.744058 O\n0.255942 0.744058 0.255942 O\n0.744058 0.744058 0.255942 O\n0.255942 0.255942 0.744058 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.253414255409997,
"density_atomic": 0.07568215512843161,
"volume": 132.13154386301676,
"volume_molar": 7.957147559792011,
"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.52828999,
"energy_per_atom": -8.752828999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.40628999,
"band_gap": 2.4253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.268000Z",
"spacegroup": 225
},
{
"id": "mp-35388",
"created_at": "2022-09-04T14:47:07.864681Z",
"structure_string": "Li2 Sm2 Se4\n1.0\n-2.904056 2.904056 5.847626\n2.904056 -2.904056 5.847626\n2.904056 2.904056 -5.847626\nLi Sm Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.750292 0.750292 0.000000 Se\n0.249708 0.249708 0.000000 Se\n0.999708 0.499708 0.500000 Se\n0.500292 0.000292 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Se"
],
"chemical_system": "Li-Se-Sm",
"density": 5.306946167825338,
"density_atomic": 0.04055462908807621,
"volume": 197.26478036886164,
"volume_molar": 14.849453429647118,
"formula_full": "Li2 Sm2 Se4",
"formula_reduced": "LiSmSe2",
"formula_anonymous": "ABC2",
"energy": -42.39392213,
"energy_per_atom": -5.29924026625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50592213,
"band_gap": 1.5106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.589000Z",
"spacegroup": 141
},
{
"id": "mp-1202964",
"created_at": "2022-09-04T14:47:07.169083Z",
"structure_string": "Rb2 Zn1 P4 H8 O16\n1.0\n6.686164 -0.013074 2.241622\n0.131240 7.411435 1.013786\n-0.074478 -0.029975 7.784413\nRb Zn P H O\n2 1 4 8 16\ndirect\n0.403735 0.282059 0.211065 Rb\n0.596265 0.717941 0.788935 Rb\n0.000000 0.500000 0.000000 Zn\n0.739417 0.801125 0.250718 P\n0.260583 0.198875 0.749282 P\n0.150788 0.740939 0.259186 P\n0.849212 0.259061 0.740814 P\n0.422504 0.737876 0.411289 H\n0.577496 0.262124 0.588711 H\n0.229801 0.969242 0.041232 H\n0.770199 0.030758 0.958768 H\n0.883406 0.308323 0.351196 H\n0.116594 0.691677 0.648804 H\n0.885280 0.176644 0.204926 H\n0.114720 0.823356 0.795074 H\n0.745708 0.653515 0.133205 O\n0.254292 0.346485 0.866795 O\n0.552585 0.788200 0.424231 O\n0.447415 0.211800 0.575769 O\n0.764725 0.993281 0.152824 O\n0.235275 0.006719 0.847176 O\n0.912453 0.765765 0.350911 O\n0.087547 0.234235 0.649089 O\n0.190792 0.617806 0.111497 O\n0.809208 0.382194 0.888503 O\n0.228974 0.674849 0.417964 O\n0.771026 0.325151 0.582036 O\n0.234424 0.934429 0.174504 O\n0.765576 0.065571 0.825496 O\n0.947993 0.285357 0.222889 O\n0.052007 0.714643 0.777111 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Rb",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-Zn",
"density": 2.6773661364762513,
"density_atomic": 0.08006293412751736,
"volume": 387.1954024396091,
"volume_molar": 7.521758758439269,
"formula_full": "Rb2 Zn1 P4 H8 O16",
"formula_reduced": "Rb2ZnP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -196.67693891,
"energy_per_atom": -6.344417384193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.68493891,
"band_gap": 5.0027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.542000Z",
"spacegroup": 2
},
{
"id": "mp-1102227",
"created_at": "2022-09-04T14:46:56.785684Z",
"structure_string": "C4 O8\n1.0\n5.069311 0.000000 0.000000\n0.000000 5.069311 0.000000\n0.000000 0.000000 7.232025\nC O\n4 8\ndirect\n0.988792 0.011208 0.750000 C\n0.011208 0.988792 0.250000 C\n0.511208 0.511208 0.500000 C\n0.488792 0.488792 0.000000 C\n0.674986 0.347607 0.492671 O\n0.325014 0.652393 0.992671 O\n0.847607 0.825014 0.242671 O\n0.152393 0.174986 0.742671 O\n0.652393 0.325014 0.007329 O\n0.347607 0.674986 0.507329 O\n0.825014 0.847607 0.757329 O\n0.174986 0.152393 0.257329 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.572887760243974,
"density_atomic": 0.06456891008857439,
"volume": 185.84795660231265,
"volume_molar": 9.326687955145816,
"formula_full": "C4 O8",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -97.5305599,
"energy_per_atom": -8.127546658333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.0345599,
"band_gap": 6.4314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.916000Z",
"spacegroup": 92
},
{
"id": "mp-1397453",
"created_at": "2022-09-04T14:47:14.492040Z",
"structure_string": "Mg2 Ni2 F10\n1.0\n3.008299 4.233643 0.000000\n-3.008299 4.233643 0.000000\n0.000000 3.310417 6.674952\nMg Ni F\n2 2 10\ndirect\n0.537221 0.462779 0.750000 Mg\n0.462779 0.537221 0.250000 Mg\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.123430 0.876570 0.250000 F\n0.876570 0.123430 0.750000 F\n0.740255 0.786514 0.125338 F\n0.213486 0.259745 0.374662 F\n0.683750 0.291871 0.451540 F\n0.708129 0.316250 0.048460 F\n0.316250 0.708129 0.548460 F\n0.291871 0.683750 0.951540 F\n0.786514 0.740255 0.625338 F\n0.259745 0.213486 0.874662 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"F"
],
"chemical_system": "F-Mg-Ni",
"density": 3.4766609185217265,
"density_atomic": 0.08234071998210771,
"volume": 170.02523178133663,
"volume_molar": 7.3136848467059625,
"formula_full": "Mg2 Ni2 F10",
"formula_reduced": "MgNiF5",
"formula_anonymous": "ABC5",
"energy": -71.20112364,
"energy_per_atom": -5.085794545714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.49912364,
"band_gap": 2.0048,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0005923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.223000Z",
"spacegroup": 15
},
{
"id": "mp-1211013",
"created_at": "2022-09-04T14:47:01.646201Z",
"structure_string": "Na8 Mo4 O8\n1.0\n-6.290731 -5.580111 0.000000\n-6.290731 5.580111 0.000000\n6.290731 0.000000 -8.234685\nNa Mo O\n8 4 8\ndirect\n0.295165 0.112101 0.657414 Na\n0.362249 0.545313 0.657414 Na\n0.887899 0.704835 0.342586 Na\n0.954835 0.637899 0.842586 Na\n0.454687 0.637751 0.342586 Na\n0.887751 0.204687 0.842586 Na\n0.362101 0.045165 0.157414 Na\n0.795313 0.112249 0.157414 Na\n0.625000 0.875000 0.750000 Mo\n0.125000 0.875000 0.750000 Mo\n0.125000 0.375000 0.250000 Mo\n0.125000 0.875000 0.250000 Mo\n0.650851 0.647865 0.739174 O\n0.088322 0.091308 0.739174 O\n0.352135 0.349149 0.260826 O\n0.599149 0.102135 0.760826 O\n0.908692 0.911678 0.260826 O\n0.161678 0.658692 0.760826 O\n0.897865 0.400851 0.239174 O\n0.341308 0.838322 0.239174 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 1.9981750303771464,
"density_atomic": 0.034594659194192856,
"volume": 578.123920450624,
"volume_molar": 17.407718128383504,
"formula_full": "Na8 Mo4 O8",
"formula_reduced": "Na2MoO2",
"formula_anonymous": "AB2C2",
"energy": -112.99070724,
"energy_per_atom": -5.649535362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.68670724,
"band_gap": 0.2431000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9951395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.673000Z",
"spacegroup": 70
},
{
"id": "mp-1223528",
"created_at": "2022-09-04T14:47:07.410173Z",
"structure_string": "K4 Ga4 Ge4 S16\n1.0\n16.276182 0.000000 0.000000\n0.000000 6.998641 0.000000\n0.000000 2.662126 6.769575\nK Ga Ge S\n4 4 4 16\ndirect\n0.395892 0.975938 0.179081 K\n0.895892 0.024062 0.820919 K\n0.603683 0.520774 0.819448 K\n0.103683 0.479226 0.180552 K\n0.584442 0.165170 0.474741 Ga\n0.084442 0.834830 0.525259 Ga\n0.273899 0.594734 0.718305 Ga\n0.773899 0.405266 0.281695 Ga\n0.419762 0.336557 0.527864 Ge\n0.919762 0.663443 0.472136 Ge\n0.723912 0.908737 0.270843 Ge\n0.223912 0.091263 0.729157 Ge\n0.593986 0.887992 0.376137 S\n0.093986 0.112008 0.623863 S\n0.409967 0.605273 0.621718 S\n0.909967 0.394727 0.378282 S\n0.799292 0.774178 0.553025 S\n0.299292 0.225822 0.446975 S\n0.201915 0.727842 0.435185 S\n0.701915 0.272158 0.564815 S\n0.762272 0.225042 0.073161 S\n0.262272 0.774958 0.926839 S\n0.238501 0.266222 0.929323 S\n0.738501 0.733778 0.070677 S\n0.995643 0.908945 0.253938 S\n0.495643 0.091055 0.746062 S\n0.996832 0.590639 0.744548 S\n0.496832 0.409361 0.255452 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ge",
"S"
],
"chemical_system": "Ga-Ge-K-S",
"density": 2.6677953054235277,
"density_atomic": 0.036310344808625626,
"volume": 771.1301048661074,
"volume_molar": 16.585192984918784,
"formula_full": "K4 Ga4 Ge4 S16",
"formula_reduced": "KGaGeS4",
"formula_anonymous": "ABCD4",
"energy": -130.96200351,
"energy_per_atom": -4.677214411071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.91400351,
"band_gap": 2.3828,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.631000Z",
"spacegroup": 4
},
{
"id": "mp-1232249",
"created_at": "2022-09-04T14:47:18.077347Z",
"structure_string": "Ho8 Mg4 S16\n1.0\n13.473816 0.000000 0.000000\n0.000000 7.867890 0.000000\n0.000000 0.000000 6.512185\nHo Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.232192 0.750000 0.000729 Ho\n0.767808 0.250000 0.999271 Ho\n0.267808 0.250000 0.500729 Ho\n0.732192 0.750000 0.499271 Ho\n0.092463 0.250000 0.925291 Mg\n0.907537 0.750000 0.074709 Mg\n0.407537 0.750000 0.425291 Mg\n0.592463 0.250000 0.574709 Mg\n0.168276 0.008564 0.743325 S\n0.831724 0.991436 0.256675 S\n0.331724 0.991436 0.243325 S\n0.668276 0.008564 0.756675 S\n0.668276 0.491436 0.756675 S\n0.331724 0.508564 0.243325 S\n0.831724 0.508564 0.256675 S\n0.168276 0.491436 0.743325 S\n0.071133 0.750000 0.248724 S\n0.928867 0.250000 0.751276 S\n0.428867 0.250000 0.748724 S\n0.571133 0.750000 0.251276 S\n0.092113 0.250000 0.292990 S\n0.907887 0.750000 0.707010 S\n0.407887 0.750000 0.792990 S\n0.592113 0.250000 0.207010 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"S"
],
"chemical_system": "Ho-Mg-S",
"density": 4.641558720413855,
"density_atomic": 0.04055854904158527,
"volume": 690.3600020624799,
"volume_molar": 14.848018241050516,
"formula_full": "Ho8 Mg4 S16",
"formula_reduced": "Ho2MgS4",
"formula_anonymous": "AB2C4",
"energy": -169.60056647,
"energy_per_atom": -6.057163088214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.55256647,
"band_gap": 2.523,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.059000Z",
"spacegroup": 62
},
{
"id": "mp-734805",
"created_at": "2022-09-04T14:47:18.243947Z",
"structure_string": "Mn4 P8 H4 O28\n1.0\n12.818513 0.000000 0.000000\n0.000000 5.040230 0.000000\n0.000000 3.485511 7.974518\nMn P H O\n4 8 4 28\ndirect\n0.126308 0.134138 0.495338 Mn\n0.373692 0.134138 0.995338 Mn\n0.873692 0.865862 0.504662 Mn\n0.626308 0.865862 0.004662 Mn\n0.035173 0.399604 0.750189 P\n0.464827 0.399604 0.250189 P\n0.964827 0.600396 0.249811 P\n0.535173 0.600396 0.749811 P\n0.322033 0.817990 0.745117 P\n0.177967 0.817990 0.245117 P\n0.677967 0.182010 0.254883 P\n0.822033 0.182010 0.754883 P\n0.167767 0.466590 0.897516 H\n0.332233 0.466590 0.397516 H\n0.832233 0.533410 0.102484 H\n0.667767 0.533410 0.602484 H\n0.428077 0.745944 0.665474 O\n0.071923 0.745944 0.165474 O\n0.571923 0.254056 0.334526 O\n0.928077 0.254056 0.834526 O\n0.097534 0.191987 0.698006 O\n0.402466 0.191987 0.198006 O\n0.902466 0.808013 0.301994 O\n0.597534 0.808013 0.801994 O\n0.288912 0.537441 0.889208 O\n0.211088 0.537441 0.389208 O\n0.711088 0.462559 0.110792 O\n0.788912 0.462559 0.610792 O\n0.011012 0.690506 0.600783 O\n0.488988 0.690506 0.100783 O\n0.988988 0.309494 0.399217 O\n0.511012 0.309494 0.899217 O\n0.349145 0.067486 0.795228 O\n0.150855 0.067486 0.295228 O\n0.650855 0.932514 0.204772 O\n0.849145 0.932514 0.704772 O\n0.247749 0.908840 0.596496 O\n0.252251 0.908840 0.096496 O\n0.752251 0.091160 0.403504 O\n0.747749 0.091160 0.903504 O\n0.088652 0.443736 0.897329 O\n0.411348 0.443736 0.397329 O\n0.911348 0.556264 0.102671 O\n0.588652 0.556264 0.602671 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.963708036826734,
"density_atomic": 0.08540046406868736,
"volume": 515.2196827011493,
"volume_molar": 7.051648753520133,
"formula_full": "Mn4 P8 H4 O28",
"formula_reduced": "MnP2HO7",
"formula_anonymous": "ABC2D7",
"energy": -335.56562924,
"energy_per_atom": -7.626491573636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.65762924,
"band_gap": 1.2160000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9998064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.829000Z",
"spacegroup": 14
},
{
"id": "mp-1080470",
"created_at": "2022-09-04T14:47:14.384632Z",
"structure_string": "Ba2 Sm1 Os1 O6\n1.0\n0.000000 4.278690 4.278690\n4.278690 0.000000 4.278690\n4.278690 4.278690 0.000000\nBa Sm Os O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Os\n0.767770 0.767770 0.232230 O\n0.232230 0.767770 0.232230 O\n0.767770 0.232230 0.232230 O\n0.232230 0.232230 0.767770 O\n0.767770 0.232230 0.767770 O\n0.232230 0.767770 0.767770 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Os",
"O"
],
"chemical_system": "Ba-O-Os-Sm",
"density": 7.5388144285419125,
"density_atomic": 0.06383186566439077,
"volume": 156.66156544095182,
"volume_molar": 9.434379987673633,
"formula_full": "Ba2 Sm1 Os1 O6",
"formula_reduced": "Ba2SmOsO6",
"formula_anonymous": "ABC2D6",
"energy": -77.71473098,
"energy_per_atom": -7.7714730979999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.59273098,
"band_gap": 0.0705,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9789024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.775000Z",
"spacegroup": 225
},
{
"id": "mp-754971",
"created_at": "2022-09-04T14:47:13.468021Z",
"structure_string": "Cs6 Tm2 O6\n1.0\n6.448705 3.982095 0.000000\n-6.448705 3.982095 0.000000\n0.000000 1.517663 7.478256\nCs Tm O\n6 2 6\ndirect\n0.640757 0.640757 0.650800 Cs\n0.789531 0.210469 0.500000 Cs\n0.210469 0.789531 0.500000 Cs\n0.737755 0.262245 0.000000 Cs\n0.262245 0.737755 0.000000 Cs\n0.359243 0.359243 0.349200 Cs\n0.829779 0.829779 0.148984 Tm\n0.170221 0.170221 0.851016 Tm\n0.899850 0.899850 0.859083 O\n0.568832 0.835734 0.263770 O\n0.835734 0.568832 0.263770 O\n0.164266 0.431168 0.736230 O\n0.431168 0.164266 0.736230 O\n0.100150 0.100150 0.140917 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Tm",
"O"
],
"chemical_system": "Cs-O-Tm",
"density": 5.323504867100543,
"density_atomic": 0.03645134727850296,
"volume": 384.0735952236379,
"volume_molar": 16.521037518828653,
"formula_full": "Cs6 Tm2 O6",
"formula_reduced": "Cs3TmO3",
"formula_anonymous": "AB3C3",
"energy": -75.20891585,
"energy_per_atom": -5.372065417857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.08691585,
"band_gap": 2.267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.491000Z",
"spacegroup": 12
},
{
"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
}
]
}