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_anonymous&page=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12176",
"results": [
{
"id": "mp-1517088",
"created_at": "2022-09-04T14:48:13.072241Z",
"structure_string": "K1 La1 Zr1 Cr1 O6\n1.0\n0.000000 -4.026193 -4.026193\n4.026193 0.000000 -4.026193\n4.026193 -4.026193 0.000000\nK La Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.758923 0.241077 0.241077 O\n0.241077 0.758923 0.758923 O\n0.758923 0.241077 0.758923 O\n0.241077 0.758923 0.241077 O\n0.758923 0.758923 0.241077 O\n0.241077 0.241077 0.758923 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-K-La-O-Zr",
"density": 5.307631138067867,
"density_atomic": 0.07661013647934585,
"volume": 130.53102969860925,
"volume_molar": 7.860762343927652,
"formula_full": "K1 La1 Zr1 Cr1 O6",
"formula_reduced": "KLaZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -83.25600342,
"energy_per_atom": -8.325600342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13500342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.296000Z",
"spacegroup": 216
},
{
"id": "mp-1048846",
"created_at": "2022-09-04T14:48:10.558588Z",
"structure_string": "Ca2 La2 Cr2 Sb2 O12\n1.0\n5.685998 0.004629 -0.005317\n0.004800 5.896058 -0.000727\n-0.017745 -0.000979 7.851850\nCa La Cr Sb O\n2 2 2 2 12\ndirect\n0.488474 0.443707 0.751296 Ca\n0.988325 0.056296 0.251287 Ca\n0.011602 0.946438 0.749541 La\n0.511412 0.553609 0.249536 La\n0.500578 0.002610 0.499298 Cr\n0.000530 0.497417 0.999351 Cr\n0.500415 0.002850 0.000945 Sb\n0.000387 0.497135 0.500965 Sb\n0.098270 0.461030 0.252827 O\n0.214844 0.188416 0.949174 O\n0.185194 0.211937 0.551834 O\n0.316951 0.715194 0.946473 O\n0.287628 0.681358 0.551385 O\n0.396220 0.965926 0.247045 O\n0.598285 0.039008 0.752840 O\n0.715343 0.311937 0.449222 O\n0.684713 0.287538 0.051914 O\n0.816449 0.785316 0.446555 O\n0.788135 0.818244 0.051422 O\n0.896242 0.534036 0.747091 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sb",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sb",
"density": 5.66149000099756,
"density_atomic": 0.07597850849603634,
"volume": 263.23233235150127,
"volume_molar": 7.926110790019211,
"formula_full": "Ca2 La2 Cr2 Sb2 O12",
"formula_reduced": "CaLaCrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -156.41474484999998,
"energy_per_atom": -7.820737242499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.17274485,
"band_gap": 0.6528999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.997291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.147000Z",
"spacegroup": 7
},
{
"id": "mp-1521324",
"created_at": "2022-09-04T14:48:11.485785Z",
"structure_string": "Sr1 Hf1 Zr1 Sn1 O6\n1.0\n0.000000 -4.169559 -4.169559\n4.169559 -0.000000 -4.169559\n4.169559 -4.169559 0.000000\nSr Hf Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Sn\n0.751811 0.248189 0.248189 O\n0.248189 0.751811 0.751811 O\n0.751811 0.248189 0.751811 O\n0.248189 0.751811 0.248189 O\n0.751811 0.751811 0.248189 O\n0.248189 0.248189 0.751811 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Hf",
"Zr",
"Sn",
"O"
],
"chemical_system": "Hf-O-Sn-Sr-Zr",
"density": 6.552023294012093,
"density_atomic": 0.06897625858763692,
"volume": 144.97741983634305,
"volume_molar": 8.73074429276074,
"formula_full": "Sr1 Hf1 Zr1 Sn1 O6",
"formula_reduced": "SrHfZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -86.19554483,
"energy_per_atom": -8.619554483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.07354483,
"band_gap": 2.6775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.203000Z",
"spacegroup": 216
},
{
"id": "mp-1522577",
"created_at": "2022-09-04T14:48:06.109622Z",
"structure_string": "K1 Pr1 Dy1 Fe1 O6\n1.0\n0.000000 -4.044453 -4.044453\n4.044453 0.000000 -4.044453\n4.044453 -4.044453 0.000000\nK Pr Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731011 0.268989 0.268989 O\n0.268989 0.731011 0.731011 O\n0.731011 0.268989 0.731011 O\n0.268989 0.731011 0.268989 O\n0.731011 0.731011 0.268989 O\n0.268989 0.268989 0.731011 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-K-O-Pr",
"density": 6.204002062094108,
"density_atomic": 0.07557716999225801,
"volume": 132.3150893454251,
"volume_molar": 7.968200927101262,
"formula_full": "K1 Pr1 Dy1 Fe1 O6",
"formula_reduced": "KPrDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -73.43409734,
"energy_per_atom": -7.343409734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.05609734,
"band_gap": 0.2710000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.546000Z",
"spacegroup": 216
},
{
"id": "mp-1521929",
"created_at": "2022-09-04T14:48:13.625743Z",
"structure_string": "Na1 La1 Zr1 Ti1 O6\n1.0\n0.000000 -4.033476 -4.033476\n4.033476 0.000000 -4.033476\n4.033476 -4.033476 0.000000\nNa La Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757887 0.242113 0.242113 O\n0.242113 0.757887 0.757887 O\n0.757887 0.242113 0.757887 O\n0.242113 0.757887 0.242113 O\n0.757887 0.757887 0.242113 O\n0.242113 0.242113 0.757887 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Zr",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Ti-Zr",
"density": 5.022872857264143,
"density_atomic": 0.07619589469036309,
"volume": 131.2406664510858,
"volume_molar": 7.903497668046484,
"formula_full": "Na1 La1 Zr1 Ti1 O6",
"formula_reduced": "NaLaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -86.45480554,
"energy_per_atom": -8.645480553999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.33280554000001,
"band_gap": 2.2686,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.617000Z",
"spacegroup": 216
},
{
"id": "mp-1518868",
"created_at": "2022-09-04T14:48:11.356313Z",
"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
"energy_per_atom": -8.777061827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64861827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0630267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 216
},
{
"id": "mp-1521598",
"created_at": "2022-09-04T14:48:11.189429Z",
"structure_string": "Pr1 Eu1 Zr1 Fe1 O6\n1.0\n0.000000 -4.096628 -4.096628\n4.096628 -0.000000 -4.096628\n4.096628 -4.096628 0.000000\nPr Eu Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Fe\n0.753920 0.246080 0.246080 O\n0.246080 0.753920 0.753920 O\n0.753920 0.246080 0.753920 O\n0.246080 0.753920 0.246080 O\n0.753920 0.753920 0.246080 O\n0.246080 0.246080 0.753920 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Zr",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Pr-Zr",
"density": 6.472220372138569,
"density_atomic": 0.07272611983856599,
"volume": 137.5021797147645,
"volume_molar": 8.280574810491284,
"formula_full": "Pr1 Eu1 Zr1 Fe1 O6",
"formula_reduced": "PrEuZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -92.25403199,
"energy_per_atom": -9.225403199,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.87603199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8698402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-1519390",
"created_at": "2022-09-04T14:48:09.329529Z",
"structure_string": "Ca1 La1 Fe1 Bi1 O6\n1.0\n0.000000 5.756215 0.000000\n2.878108 -2.878108 4.283936\n5.756215 -0.000000 -0.000000\nCa La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.500000 0.250000 Ca\n0.500000 -0.000000 0.500000 La\n0.000000 -0.000000 0.000000 Fe\n0.750000 0.500000 0.750000 Bi\n0.765502 0.531005 0.234498 O\n0.234498 0.468995 0.765502 O\n0.864117 0.991388 0.691838 O\n0.127272 0.991388 0.316774 O\n0.316774 0.008612 0.864117 O\n0.691838 0.008612 0.127272 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-La-O",
"density": 6.314940018525619,
"density_atomic": 0.07045032682926651,
"volume": 141.9439830880358,
"volume_molar": 8.54806646191211,
"formula_full": "Ca1 La1 Fe1 Bi1 O6",
"formula_reduced": "CaLaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.4332375,
"energy_per_atom": -7.14332375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.0552375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.911000Z",
"spacegroup": 82
},
{
"id": "mp-1519085",
"created_at": "2022-09-04T14:48:08.507918Z",
"structure_string": "Ba1 Sr1 Nd1 Cr1 O6\n1.0\n-0.000000 -4.204275 -4.204275\n4.204275 0.000000 -4.204275\n4.204275 -4.204275 -0.000000\nBa Sr Nd Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cr\n0.774235 0.225765 0.225765 O\n0.225765 0.774235 0.774235 O\n0.774235 0.225765 0.774235 O\n0.225765 0.774235 0.225765 O\n0.774235 0.774235 0.225765 O\n0.225765 0.225765 0.774235 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nd-O-Sr",
"density": 5.778149007256427,
"density_atomic": 0.06728165386035176,
"volume": 148.6289267020066,
"volume_molar": 8.950643176072063,
"formula_full": "Ba1 Sr1 Nd1 Cr1 O6",
"formula_reduced": "BaSrNdCrO6",
"formula_anonymous": "ABCDE6",
"energy": -75.39354035999999,
"energy_per_atom": -7.539354035999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.27254036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.600000Z",
"spacegroup": 216
},
{
"id": "mp-1516530",
"created_at": "2022-09-04T14:48:10.892644Z",
"structure_string": "Ba1 Ce1 Eu1 Hf1 O6\n1.0\n0.000000 -4.317909 -4.317909\n4.317909 -0.000000 -4.317909\n4.317909 -4.317909 0.000000\nBa Ce Eu Hf O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.741566 0.258434 0.258434 O\n0.258434 0.741566 0.741566 O\n0.741566 0.258434 0.741566 O\n0.258434 0.741566 0.258434 O\n0.741566 0.741566 0.258434 O\n0.258434 0.258434 0.741566 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Hf",
"O"
],
"chemical_system": "Ba-Ce-Eu-Hf-O",
"density": 7.259480431373407,
"density_atomic": 0.062108286591839125,
"volume": 161.00911084083867,
"volume_molar": 9.696195291259723,
"formula_full": "Ba1 Ce1 Eu1 Hf1 O6",
"formula_reduced": "BaCeEuHfO6",
"formula_anonymous": "ABCDE6",
"energy": -93.80179404,
"energy_per_atom": -9.380179404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.67979404000002,
"band_gap": 0.1745999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.724000Z",
"spacegroup": 216
},
{
"id": "mp-1519525",
"created_at": "2022-09-04T14:48:06.292840Z",
"structure_string": "Ba4 Na4 Ce4 Bi4 O24\n1.0\n8.618857 0.000000 0.000000\n0.000000 8.641851 0.000000\n0.000000 0.000000 8.664834\nBa Na Ce Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.995384 0.214633 0.270469 O\n0.004616 0.785367 0.270469 O\n0.004616 0.214633 0.729531 O\n0.995384 0.785367 0.729531 O\n0.270036 0.995006 0.209952 O\n0.270036 0.004994 0.790048 O\n0.729964 0.004994 0.209952 O\n0.729964 0.995006 0.790048 O\n0.219899 0.286046 0.994574 O\n0.780101 0.286046 0.005426 O\n0.219899 0.713954 0.005426 O\n0.780101 0.713954 0.994574 O\n0.504616 0.285367 0.229531 O\n0.495384 0.714633 0.229531 O\n0.495384 0.285367 0.770469 O\n0.504616 0.714633 0.770469 O\n0.229964 0.504994 0.290048 O\n0.229964 0.495006 0.709952 O\n0.770036 0.495006 0.290048 O\n0.770036 0.504994 0.709952 O\n0.280101 0.213954 0.505426 O\n0.719899 0.213954 0.494574 O\n0.280101 0.786046 0.494574 O\n0.719899 0.786046 0.505426 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ce",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ce-Na-O",
"density": 6.2307693352552125,
"density_atomic": 0.06197881879797551,
"volume": 645.3817735762749,
"volume_molar": 9.716449711036942,
"formula_full": "Ba4 Na4 Ce4 Bi4 O24",
"formula_reduced": "BaNaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -274.28232199,
"energy_per_atom": -6.85705804975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.79432199,
"band_gap": 1.5674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.984000Z",
"spacegroup": 48
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
}
]
}