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=-energy_per_atom&page=11498",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11496",
"results": [
{
"id": "mp-1177671",
"created_at": "2022-09-04T14:46:12.189923Z",
"structure_string": "Li3 La5 Ti8 O24\n1.0\n3.911988 7.821617 0.000000\n-3.911988 7.821617 0.000000\n0.000000 3.909876 7.845679\nLi La Ti O\n3 5 8 24\ndirect\n0.500000 0.500000 0.000000 Li\n0.749994 0.749994 0.000153 Li\n0.250006 0.250006 0.999847 Li\n0.374696 0.374696 0.499699 La\n0.625304 0.625304 0.500301 La\n0.125110 0.125110 0.497976 La\n0.000000 0.000000 0.000000 La\n0.874890 0.874890 0.502024 La\n0.812592 0.317844 0.243780 Ti\n0.934647 0.439660 0.756146 Ti\n0.439660 0.934647 0.756146 Ti\n0.065353 0.560340 0.243854 Ti\n0.187408 0.682156 0.756220 Ti\n0.317844 0.812592 0.243780 Ti\n0.682156 0.187408 0.756220 Ti\n0.560340 0.065353 0.243854 Ti\n0.933212 0.434414 0.264696 O\n0.878291 0.364851 0.000020 O\n0.820667 0.309223 0.740253 O\n0.309137 0.309137 0.265224 O\n0.557833 0.557833 0.266212 O\n0.690863 0.690863 0.734776 O\n0.442167 0.442167 0.733788 O\n0.179333 0.690777 0.259747 O\n0.434414 0.933212 0.264696 O\n0.066788 0.565586 0.735304 O\n0.121709 0.635149 0.999980 O\n0.309223 0.820667 0.740253 O\n0.364851 0.878291 0.000020 O\n0.248728 0.751272 0.500000 O\n0.000000 0.500000 0.500000 O\n0.812843 0.812843 0.260316 O\n0.942693 0.942693 0.740522 O\n0.187157 0.187157 0.739684 O\n0.057307 0.057307 0.259478 O\n0.500000 0.000000 0.500000 O\n0.690777 0.179333 0.259747 O\n0.751272 0.248728 0.500000 O\n0.635149 0.121709 0.999980 O\n0.565586 0.066788 0.735304 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-O-Ti",
"density": 5.12651693892604,
"density_atomic": 0.08331158563826521,
"volume": 480.12529942327615,
"volume_molar": 7.2284553389102895,
"formula_full": "Li3 La5 Ti8 O24",
"formula_reduced": "Li3La5Ti8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -351.67270511,
"energy_per_atom": -8.79181762775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.18470511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.116000Z",
"spacegroup": 12
},
{
"id": "mp-756170",
"created_at": "2022-09-04T14:43:51.315659Z",
"structure_string": "Sr3 Li1 Ta4 O12 F2\n1.0\n6.445888 -3.788717 0.000000\n6.445888 3.788717 0.000000\n4.218983 0.000000 6.172847\nSr Li Ta O F\n3 1 4 12 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.072841 0.678741 0.072841 O\n0.927159 0.321259 0.927159 O\n0.686635 0.686635 0.061233 O\n0.061233 0.686635 0.686635 O\n0.678741 0.072841 0.072841 O\n0.072841 0.072841 0.678741 O\n0.686635 0.061233 0.686635 O\n0.938767 0.313365 0.313365 O\n0.927159 0.927159 0.321259 O\n0.313365 0.313365 0.938767 O\n0.321259 0.927159 0.927159 O\n0.313365 0.938767 0.313365 O\n0.608289 0.608289 0.608289 F\n0.391711 0.391711 0.391711 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.738943133832942,
"density_atomic": 0.07296796772425014,
"volume": 301.50216164905646,
"volume_molar": 8.253129349522235,
"formula_full": "Sr3 Li1 Ta4 O12 F2",
"formula_reduced": "Sr3LiTa4(O6F)2",
"formula_anonymous": "AB2C3D4E12",
"energy": -193.42315174,
"energy_per_atom": -8.791961442727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.25515174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9795636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.040000Z",
"spacegroup": 166
},
{
"id": "mp-1373655",
"created_at": "2022-09-04T14:47:05.122400Z",
"structure_string": "Ca4 Ta2 Ti2 O12\n1.0\n7.822828 0.000000 0.000000\n0.000000 5.476848 0.000000\n0.000000 0.004695 5.635330\nCa Ta Ti O\n4 2 2 12\ndirect\n0.750000 0.989589 0.043345 Ca\n0.750000 0.511780 0.560799 Ca\n0.250000 0.488220 0.439201 Ca\n0.250000 0.010411 0.956655 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.454057 0.201827 0.209537 O\n0.543972 0.706012 0.295617 O\n0.545943 0.798173 0.790463 O\n0.043972 0.293988 0.704383 O\n0.250000 0.912145 0.525911 O\n0.456028 0.293988 0.704383 O\n0.956028 0.706012 0.295617 O\n0.045943 0.201827 0.209537 O\n0.750000 0.416506 0.976649 O\n0.954057 0.798173 0.790463 O\n0.250000 0.583494 0.023351 O\n0.750000 0.087855 0.474089 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ta-Ti",
"density": 5.570384909028098,
"density_atomic": 0.08283543801647297,
"volume": 241.44255742358388,
"volume_molar": 7.2700053312960256,
"formula_full": "Ca4 Ta2 Ti2 O12",
"formula_reduced": "Ca2TaTiO6",
"formula_anonymous": "ABC2D6",
"energy": -175.8395923,
"energy_per_atom": -8.791979614999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.59559230000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0515907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.406000Z",
"spacegroup": 11
},
{
"id": "mp-7423",
"created_at": "2022-09-04T14:47:12.108967Z",
"structure_string": "Sm12 Re4 O32\n1.0\n6.150264 0.000000 0.000000\n0.000000 7.419881 0.000000\n0.000000 5.332384 13.848581\nSm Re O\n12 4 32\ndirect\n0.188073 0.894764 0.667047 Sm\n0.688073 0.105236 0.832953 Sm\n0.811927 0.105236 0.332953 Sm\n0.311927 0.894764 0.167047 Sm\n0.800014 0.660900 0.054194 Sm\n0.300014 0.339100 0.445806 Sm\n0.199986 0.339100 0.945806 Sm\n0.699986 0.660900 0.554194 Sm\n0.761411 0.595405 0.298599 Sm\n0.261411 0.404595 0.201401 Sm\n0.238589 0.404595 0.701401 Sm\n0.738589 0.595405 0.798599 Sm\n0.745619 0.179135 0.590494 Re\n0.245619 0.820865 0.909506 Re\n0.254381 0.820865 0.409506 Re\n0.754381 0.179135 0.090494 Re\n0.697409 0.026615 0.020297 O\n0.197409 0.973385 0.479703 O\n0.302591 0.973385 0.979703 O\n0.802591 0.026615 0.520297 O\n0.456976 0.248759 0.096366 O\n0.956976 0.751241 0.403634 O\n0.543024 0.751241 0.903634 O\n0.043024 0.248759 0.596366 O\n0.849949 0.330605 0.169024 O\n0.349949 0.669395 0.330976 O\n0.150051 0.669395 0.830976 O\n0.650051 0.330605 0.669024 O\n0.050051 0.121701 0.088823 O\n0.550051 0.878299 0.411177 O\n0.949949 0.878299 0.911177 O\n0.449949 0.121701 0.588823 O\n0.969657 0.315141 0.827041 O\n0.469657 0.684859 0.672959 O\n0.030343 0.684859 0.172959 O\n0.530343 0.315141 0.327041 O\n0.969636 0.647244 0.659396 O\n0.469636 0.352756 0.840604 O\n0.030364 0.352756 0.340604 O\n0.530364 0.647244 0.159396 O\n0.697794 0.410522 0.482056 O\n0.197794 0.589478 0.017944 O\n0.302206 0.589478 0.517944 O\n0.802206 0.410522 0.982056 O\n0.794647 0.970376 0.711047 O\n0.294647 0.029624 0.788953 O\n0.205353 0.029624 0.288953 O\n0.705353 0.970376 0.211047 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sm",
"Re",
"O"
],
"chemical_system": "O-Re-Sm",
"density": 8.043308510514965,
"density_atomic": 0.075953057907004,
"volume": 631.9692889622773,
"volume_molar": 7.928766696099894,
"formula_full": "Sm12 Re4 O32",
"formula_reduced": "Sm3ReO8",
"formula_anonymous": "AB3C8",
"energy": -422.01624542,
"energy_per_atom": -8.792005112916668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.03224542,
"band_gap": 1.3776000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0138701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.737000Z",
"spacegroup": 14
},
{
"id": "mp-10504",
"created_at": "2022-09-04T14:41:14.884030Z",
"structure_string": "Sc2 B8 Os6\n1.0\n1.480060 -5.925797 0.000000\n1.480060 5.925797 0.000000\n0.000000 0.000000 9.870221\nSc B Os\n2 8 6\ndirect\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.370851 0.629149 0.250000 B\n0.629149 0.370851 0.750000 B\n0.649526 0.350474 0.250000 B\n0.350474 0.649526 0.750000 B\n0.843685 0.156315 0.891263 B\n0.156315 0.843685 0.391263 B\n0.156315 0.843685 0.108737 B\n0.843685 0.156315 0.608737 B\n0.798242 0.201758 0.108308 Os\n0.988860 0.011140 0.750000 Os\n0.011140 0.988860 0.250000 Os\n0.201758 0.798242 0.891692 Os\n0.201758 0.798242 0.608308 Os\n0.798242 0.201758 0.391692 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"B",
"Os"
],
"chemical_system": "B-Os-Sc",
"density": 12.638891555610805,
"density_atomic": 0.09241384047727441,
"volume": 173.13423960488447,
"volume_molar": 6.516492257976132,
"formula_full": "Sc2 B8 Os6",
"formula_reduced": "ScB4Os3",
"formula_anonymous": "AB3C4",
"energy": -140.67553043,
"energy_per_atom": -8.792220651875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.67553043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.542000Z",
"spacegroup": 63
},
{
"id": "mp-1188462",
"created_at": "2022-09-04T14:46:23.687618Z",
"structure_string": "Ta10 Ga6\n1.0\n6.779823 0.000000 0.000000\n-3.389911 3.389911 5.909900\n0.000000 -6.779823 0.000000\nTa Ga\n10 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.504944 0.687540 0.682595 Ta\n0.182595 0.687540 0.004944 Ta\n0.682595 0.687540 0.182595 Ta\n0.004944 0.687540 0.504944 Ta\n0.495056 0.312460 0.317405 Ta\n0.817405 0.312460 0.995056 Ta\n0.317405 0.312460 0.817405 Ta\n0.995056 0.312460 0.495056 Ta\n0.750000 0.500000 0.750000 Ga\n0.250000 0.500000 0.250000 Ga\n0.866236 0.000000 0.633764 Ga\n0.133764 0.000000 0.366236 Ga\n0.633764 0.000000 0.133764 Ga\n0.366236 0.000000 0.866236 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Ga"
],
"chemical_system": "Ga-Ta",
"density": 13.617949767741983,
"density_atomic": 0.058898351349028114,
"volume": 271.6544628759633,
"volume_molar": 10.224633834507785,
"formula_full": "Ta10 Ga6",
"formula_reduced": "Ta5Ga3",
"formula_anonymous": "A3B5",
"energy": -140.67724186,
"energy_per_atom": -8.79232761625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.67724186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0203938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.054000Z",
"spacegroup": 140
},
{
"id": "mp-1218280",
"created_at": "2022-09-04T14:43:59.935881Z",
"structure_string": "Sr2 Gd2 Co2 O8\n1.0\n2.673424 -6.057426 0.000000\n2.673424 6.057426 0.000000\n0.000000 0.000000 5.375256\nSr Gd Co O\n2 2 2 8\ndirect\n0.604396 0.395604 0.250000 Sr\n0.395604 0.604396 0.750000 Sr\n0.115665 0.884335 0.750000 Gd\n0.884335 0.115665 0.250000 Gd\n0.249168 0.750832 0.250000 Co\n0.750832 0.249168 0.750000 Co\n0.926511 0.073489 0.750000 O\n0.407182 0.592818 0.250000 O\n0.073489 0.926511 0.250000 O\n0.592818 0.407182 0.750000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Co",
"O"
],
"chemical_system": "Co-Gd-O-Sr",
"density": 7.0162757423560835,
"density_atomic": 0.08041608529484146,
"volume": 174.0945228640479,
"volume_molar": 7.48872658737382,
"formula_full": "Sr2 Gd2 Co2 O8",
"formula_reduced": "SrGdCoO4",
"formula_anonymous": "ABCD4",
"energy": -123.09495571000002,
"energy_per_atom": -8.792496836428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.32295571,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0028475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.804000Z",
"spacegroup": 63
},
{
"id": "mp-29005",
"created_at": "2022-09-04T14:44:56.161276Z",
"structure_string": "U1 Cr6 P4\n1.0\n3.515329 -6.088728 0.000000\n3.515329 6.088728 0.000000\n0.000000 0.000000 3.331958\nU Cr P\n1 6 4\ndirect\n0.000000 0.000000 0.000000 U\n0.800020 0.600040 0.500000 Cr\n0.073818 0.536909 0.000000 Cr\n0.463091 0.926182 0.000000 Cr\n0.800020 0.199980 0.500000 Cr\n0.463091 0.536909 0.000000 Cr\n0.399960 0.199980 0.500000 Cr\n0.666667 0.333333 0.000000 P\n0.187904 0.812096 0.500000 P\n0.187904 0.375809 0.500000 P\n0.624191 0.812096 0.500000 P\n",
"nsites": 11,
"nelements": 3,
"elements": [
"U",
"Cr",
"P"
],
"chemical_system": "Cr-P-U",
"density": 7.845540146468479,
"density_atomic": 0.07712063925646863,
"volume": 142.63367246501858,
"volume_molar": 7.808727751818892,
"formula_full": "U1 Cr6 P4",
"formula_reduced": "U(Cr3P2)2",
"formula_anonymous": "AB4C6",
"energy": -96.71765111,
"energy_per_atom": -8.792513737272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.71765111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3553257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.986000Z",
"spacegroup": 187
},
{
"id": "mp-1522139",
"created_at": "2022-09-04T14:46:02.727260Z",
"structure_string": "Ca2 Hf1 Zr1 O6\n1.0\n0.000000 -4.132881 -4.132881\n4.132881 0.000000 -4.132881\n4.132881 -4.132881 -0.000000\nCa Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751755 0.248245 0.248245 O\n0.248245 0.751755 0.751755 O\n0.751755 0.248245 0.751755 O\n0.248245 0.751755 0.248245 O\n0.751755 0.751755 0.248245 O\n0.248245 0.248245 0.751755 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Hf",
"Zr",
"O"
],
"chemical_system": "Ca-Hf-O-Zr",
"density": 5.244029734985099,
"density_atomic": 0.07082903135248413,
"volume": 141.18504529921512,
"volume_molar": 8.502362159988497,
"formula_full": "Ca2 Hf1 Zr1 O6",
"formula_reduced": "Ca2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -87.925266,
"energy_per_atom": -8.792526599999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.80326600000001,
"band_gap": 3.4088000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.138000Z",
"spacegroup": 225
},
{
"id": "mp-1099757",
"created_at": "2022-09-04T14:44:51.747740Z",
"structure_string": "Sm4 Ti4 O10\n1.0\n-2.701010 2.788094 7.767716\n2.701010 -2.788094 7.767716\n2.701010 2.788094 -7.767716\nSm Ti O\n4 4 10\ndirect\n0.153017 0.134735 0.018283 Sm\n0.846983 0.865265 0.981717 Sm\n0.616452 0.634735 0.981717 Sm\n0.383548 0.365265 0.018283 Sm\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.200805 0.750000 0.450805 Ti\n0.799195 0.250000 0.549195 Ti\n0.716596 0.716596 0.500000 O\n0.283404 0.783404 0.000000 O\n0.716596 0.216596 0.000000 O\n0.283404 0.283404 0.500000 O\n0.029687 0.625348 0.404338 O\n0.970313 0.374652 0.595662 O\n0.721010 0.125348 0.595662 O\n0.278990 0.874652 0.404338 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Ti",
"O"
],
"chemical_system": "O-Sm-Ti",
"density": 6.762548642962597,
"density_atomic": 0.07692820007620363,
"volume": 233.98441640607138,
"volume_molar": 7.828261618021195,
"formula_full": "Sm4 Ti4 O10",
"formula_reduced": "Sm2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -158.26654109,
"energy_per_atom": -8.792585616111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.39654108999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6319289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.370000Z",
"spacegroup": 74
},
{
"id": "mp-1522126",
"created_at": "2022-09-04T14:39:48.467577Z",
"structure_string": "Na1 Nd1 Hf1 Nb1 O6\n1.0\n0.000000 -4.070403 -4.070403\n4.070403 -0.000000 -4.070403\n4.070403 -4.070403 -0.000000\nNa Nd Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748262 0.251738 0.251738 O\n0.251738 0.748262 0.748262 O\n0.748262 0.251738 0.748262 O\n0.251738 0.748262 0.251738 O\n0.748262 0.748262 0.251738 O\n0.251738 0.251738 0.748262 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Hf",
"Nb",
"O"
],
"chemical_system": "Hf-Na-Nb-Nd-O",
"density": 6.581968049208736,
"density_atomic": 0.07414088660394838,
"volume": 134.87834389435866,
"volume_molar": 8.122563724075144,
"formula_full": "Na1 Nd1 Hf1 Nb1 O6",
"formula_reduced": "NaNdHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.92646904,
"energy_per_atom": -8.792646904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.80446903999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.902000Z",
"spacegroup": 216
},
{
"id": "mp-504427",
"created_at": "2022-09-04T14:43:11.189572Z",
"structure_string": "Ti6 Pb2 O14\n1.0\n3.836450 0.000000 0.000000\n0.000000 6.680494 0.000000\n0.000000 1.470359 10.733541\nTi Pb O\n6 2 14\ndirect\n0.250000 0.448858 0.898680 Ti\n0.750000 0.551142 0.101320 Ti\n0.250000 0.305904 0.564169 Ti\n0.750000 0.694096 0.435831 Ti\n0.250000 0.745234 0.656156 Ti\n0.750000 0.254766 0.343844 Ti\n0.250000 0.994973 0.151356 Pb\n0.750000 0.005027 0.848644 Pb\n0.250000 0.523594 0.074077 O\n0.750000 0.476406 0.925923 O\n0.250000 0.256968 0.381341 O\n0.750000 0.743032 0.618659 O\n0.250000 0.645570 0.478421 O\n0.750000 0.354430 0.521579 O\n0.250000 0.170620 0.943162 O\n0.750000 0.829380 0.056838 O\n0.250000 0.045569 0.627864 O\n0.750000 0.954431 0.372136 O\n0.250000 0.435679 0.714478 O\n0.750000 0.564321 0.285522 O\n0.250000 0.752830 0.824109 O\n0.750000 0.247170 0.175891 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti",
"density": 5.587123872106444,
"density_atomic": 0.07997265982459173,
"volume": 275.0940139824506,
"volume_molar": 7.530249429253297,
"formula_full": "Ti6 Pb2 O14",
"formula_reduced": "Ti3PbO7",
"formula_anonymous": "AB3C7",
"energy": -193.43995727,
"energy_per_atom": -8.792725330454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.82195727,
"band_gap": 1.9829000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.981000Z",
"spacegroup": 11
}
]
}