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=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=72",
"results": [
{
"id": "mp-16626",
"created_at": "2022-09-04T14:39:29.652185Z",
"structure_string": "Sm2 Al14 Au6\n1.0\n7.451563 -4.068817 0.000000\n7.451563 4.068817 0.000000\n5.229845 0.000000 6.688033\nSm Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.930590 0.147261 0.332148 Al\n0.332148 0.930590 0.147261 Al\n0.147261 0.332148 0.930590 Al\n0.569410 0.167852 0.352739 Al\n0.352739 0.569410 0.167852 Al\n0.167852 0.352739 0.569410 Al\n0.069410 0.852739 0.667852 Al\n0.667852 0.069410 0.852739 Al\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.832148 0.647261 0.430590 Al\n0.647261 0.430590 0.832148 Al\n0.430590 0.832148 0.647261 Al\n0.852739 0.667852 0.069410 Al\n0.250000 0.572001 0.927999 Au\n0.927999 0.250000 0.572001 Au\n0.572001 0.927999 0.250000 Au\n0.750000 0.427999 0.072001 Au\n0.072001 0.750000 0.427999 Au\n0.427999 0.072001 0.750000 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Au"
],
"chemical_system": "Al-Au-Sm",
"density": 7.616913613882642,
"density_atomic": 0.05424737688721616,
"volume": 405.54956317499807,
"volume_molar": 11.10125706634705,
"formula_full": "Sm2 Al14 Au6",
"formula_reduced": "SmAl7Au3",
"formula_anonymous": "AB3C7",
"energy": -92.96229321,
"energy_per_atom": -4.225558782272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.96229321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.384000Z",
"spacegroup": 167
},
{
"id": "mp-866714",
"created_at": "2022-09-04T14:39:29.654089Z",
"structure_string": "La12 Ni4 Br12\n1.0\n-6.113339 6.113339 5.808900\n6.113339 -6.113339 5.808900\n6.113339 6.113339 -5.808900\nLa Ni Br\n12 4 12\ndirect\n0.387571 0.612429 0.000000 La\n0.612429 0.387571 0.000000 La\n0.637571 0.137571 0.275143 La\n0.862429 0.362429 0.724857 La\n0.407628 0.402222 0.262995 La\n0.139227 0.144634 0.737005 La\n0.110773 0.347778 0.505406 La\n0.842372 0.605366 0.494594 La\n0.597778 0.592372 0.737005 La\n0.855366 0.860773 0.262995 La\n0.652222 0.889227 0.494594 La\n0.394634 0.157628 0.505406 La\n0.626962 0.626962 0.253923 Ni\n0.373038 0.373038 0.746077 Ni\n0.876962 0.123038 0.500000 Ni\n0.623038 0.376962 0.500000 Ni\n0.366040 0.633960 0.500000 Br\n0.133960 0.866040 0.500000 Br\n0.116040 0.116040 0.232080 Br\n0.883960 0.883960 0.767920 Br\n0.891565 0.636661 0.000953 Br\n0.635708 0.890611 0.999047 Br\n0.614292 0.113339 0.754903 Br\n0.358435 0.859389 0.245097 Br\n0.363339 0.108435 0.999047 Br\n0.109389 0.364292 0.000953 Br\n0.886661 0.385708 0.245097 Br\n0.140611 0.641565 0.754903 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ni",
"Br"
],
"chemical_system": "Br-La-Ni",
"density": 5.469885839927629,
"density_atomic": 0.03224387148308477,
"volume": 868.3820742397168,
"volume_molar": 18.676853873329804,
"formula_full": "La12 Ni4 Br12",
"formula_reduced": "La3NiBr3",
"formula_anonymous": "AB3C3",
"energy": -145.04262776,
"energy_per_atom": -5.1800938485714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.63462776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.027000Z",
"spacegroup": 98
},
{
"id": "mp-680932",
"created_at": "2022-09-04T14:39:36.143534Z",
"structure_string": "Os4 Pb4 O12\n1.0\n0.000000 5.209460 5.209460\n5.209460 0.000000 5.209460\n5.209460 5.209460 0.000000\nOs Pb O\n4 4 12\ndirect\n0.125000 0.125000 0.125000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.125000 0.625000 0.125000 Os\n0.625000 0.625000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.443996 0.056004 0.056004 O\n0.056004 0.443996 0.443996 O\n0.443996 0.056004 0.443996 O\n0.056004 0.056004 0.443996 O\n0.193996 0.806004 0.806004 O\n0.806004 0.806004 0.193996 O\n0.056004 0.443996 0.056004 O\n0.806004 0.193996 0.193996 O\n0.193996 0.806004 0.193996 O\n0.193996 0.193996 0.806004 O\n0.443996 0.443996 0.056004 O\n0.806004 0.193996 0.806004 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Os",
"Pb",
"O"
],
"chemical_system": "O-Os-Pb",
"density": 10.463540958841167,
"density_atomic": 0.07073296720317977,
"volume": 282.75358423110106,
"volume_molar": 8.513909423171034,
"formula_full": "Os4 Pb4 O12",
"formula_reduced": "OsPbO3",
"formula_anonymous": "ABC3",
"energy": -147.14660724,
"energy_per_atom": -7.357330362000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.90260724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0954286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.666000Z",
"spacegroup": 227
},
{
"id": "mp-27677",
"created_at": "2022-09-04T14:39:29.677049Z",
"structure_string": "K1 Cu4 S3\n1.0\n3.897430 0.000000 0.000000\n0.000000 3.897430 0.000000\n0.000000 0.000000 9.295117\nK Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.841862 Cu\n0.500000 0.000000 0.841862 Cu\n0.000000 0.500000 0.158138 Cu\n0.500000 0.000000 0.158138 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.708456 S\n0.500000 0.500000 0.291544 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cu",
"S"
],
"chemical_system": "Cu-K-S",
"density": 4.580572272795164,
"density_atomic": 0.056660249000716256,
"volume": 141.19246104793626,
"volume_molar": 10.628510933518616,
"formula_full": "K1 Cu4 S3",
"formula_reduced": "KCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.6629612,
"energy_per_atom": -4.33287015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.1539612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.720000Z",
"spacegroup": 123
},
{
"id": "mp-1103471",
"created_at": "2022-09-04T14:39:29.689592Z",
"structure_string": "La4 As4 S4\n1.0\n3.980286 0.000000 0.000000\n0.000000 4.048213 0.000000\n0.000000 0.000000 17.760787\nLa As S\n4 4 4\ndirect\n0.250000 0.780619 0.146627 La\n0.250000 0.719381 0.646627 La\n0.750000 0.219381 0.853373 La\n0.750000 0.280619 0.353373 La\n0.750000 0.799266 0.497504 As\n0.750000 0.700734 0.997504 As\n0.250000 0.200734 0.502496 As\n0.250000 0.299266 0.002496 As\n0.250000 0.780612 0.314438 S\n0.250000 0.719388 0.814438 S\n0.750000 0.219388 0.685562 S\n0.750000 0.280612 0.185562 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"As",
"S"
],
"chemical_system": "As-La-S",
"density": 5.707077519388607,
"density_atomic": 0.041931597259562234,
"volume": 286.1803695604149,
"volume_molar": 14.361820568680315,
"formula_full": "La4 As4 S4",
"formula_reduced": "LaAsS",
"formula_anonymous": "ABC",
"energy": -76.83541612,
"energy_per_atom": -6.402951343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.82341612,
"band_gap": 0.0540000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.202000Z",
"spacegroup": 62
},
{
"id": "mp-136",
"created_at": "2022-09-04T14:39:36.079400Z",
"structure_string": "Fe2\n1.0\n1.232878 -2.135407 0.000000\n1.232878 2.135407 0.000000\n0.000000 0.000000 3.900192\nFe\n2\ndirect\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Fe"
],
"chemical_system": "Fe",
"density": 9.03122455085898,
"density_atomic": 0.09738974930474643,
"volume": 20.536042183882355,
"volume_molar": 6.183546834231867,
"formula_full": "Fe2",
"formula_reduced": "Fe",
"formula_anonymous": "A",
"energy": -16.74443058,
"energy_per_atom": -8.37221529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.74443058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.613000Z",
"spacegroup": 194
},
{
"id": "mp-1198395",
"created_at": "2022-09-04T14:39:36.069066Z",
"structure_string": "K4 Te4 I4 O36\n1.0\n7.010420 0.000000 0.000000\n0.000000 8.641643 0.000000\n0.000000 0.000000 14.104975\nK Te I O\n4 4 4 36\ndirect\n0.006328 0.211978 0.411253 K\n0.506328 0.788022 0.588747 K\n0.506328 0.288022 0.911253 K\n0.006328 0.711978 0.088747 K\n0.986802 0.715226 0.414849 Te\n0.486802 0.284774 0.585151 Te\n0.486802 0.784774 0.914849 Te\n0.986802 0.215226 0.085151 Te\n0.010019 0.867172 0.745745 I\n0.510019 0.132828 0.254255 I\n0.510019 0.632828 0.245745 I\n0.010019 0.367172 0.754255 I\n0.935802 0.512373 0.367479 O\n0.435802 0.487627 0.632521 O\n0.435802 0.987627 0.867479 O\n0.935802 0.012373 0.132521 O\n0.058521 0.910259 0.469038 O\n0.558521 0.089741 0.530962 O\n0.558521 0.589741 0.969038 O\n0.058521 0.410259 0.030962 O\n0.351086 0.868836 0.023497 O\n0.851086 0.131164 0.976503 O\n0.851086 0.631164 0.523497 O\n0.351086 0.368836 0.476503 O\n0.153579 0.777713 0.308400 O\n0.653579 0.222287 0.691600 O\n0.653579 0.722287 0.808400 O\n0.153579 0.277713 0.191600 O\n0.254737 0.687105 0.452576 O\n0.754737 0.312895 0.547424 O\n0.754737 0.812895 0.952576 O\n0.254737 0.187105 0.047424 O\n0.233619 0.719686 0.873349 O\n0.733619 0.280314 0.126651 O\n0.733619 0.780314 0.373349 O\n0.233619 0.219686 0.626651 O\n0.529016 0.830269 0.194855 O\n0.029016 0.169731 0.805145 O\n0.029016 0.669731 0.694855 O\n0.529016 0.330269 0.305145 O\n0.276453 0.579623 0.196841 O\n0.776453 0.420377 0.803159 O\n0.776453 0.920377 0.696841 O\n0.276453 0.079623 0.303159 O\n0.678637 0.550540 0.158503 O\n0.178637 0.449460 0.841497 O\n0.178637 0.949460 0.658503 O\n0.678637 0.050540 0.341497 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Te",
"I",
"O"
],
"chemical_system": "I-K-O-Te",
"density": 3.40150499154905,
"density_atomic": 0.05617312150307468,
"volume": 854.5012047687733,
"volume_molar": 10.720680280639865,
"formula_full": "K4 Te4 I4 O36",
"formula_reduced": "KTeIO9",
"formula_anonymous": "ABCD9",
"energy": -228.19235877,
"energy_per_atom": -4.754007474375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.46035877000003,
"band_gap": 0.0453999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.873000Z",
"spacegroup": 33
},
{
"id": "mp-1105737",
"created_at": "2022-09-04T14:39:36.071014Z",
"structure_string": "Dy10 Ge6\n1.0\n4.254604 -7.369191 0.000000\n4.254604 7.369191 0.000000\n0.000000 0.000000 6.404456\nDy Ge\n10 6\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.757641 0.757641 0.750000 Dy\n0.242359 0.000000 0.750000 Dy\n0.000000 0.242359 0.750000 Dy\n0.242359 0.242359 0.250000 Dy\n0.757641 0.000000 0.250000 Dy\n0.000000 0.757641 0.250000 Dy\n0.392980 0.392980 0.750000 Ge\n0.607020 0.000000 0.750000 Ge\n0.000000 0.607020 0.750000 Ge\n0.607020 0.607020 0.250000 Ge\n0.392980 0.000000 0.250000 Ge\n0.000000 0.392980 0.250000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Dy",
"Ge"
],
"chemical_system": "Dy-Ge",
"density": 8.5212277623038,
"density_atomic": 0.039840867258280725,
"volume": 401.5976835111309,
"volume_molar": 15.11548611871226,
"formula_full": "Dy10 Ge6",
"formula_reduced": "Dy5Ge3",
"formula_anonymous": "A3B5",
"energy": -86.51299909,
"energy_per_atom": -5.407062443125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.51299909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.182000Z",
"spacegroup": 193
},
{
"id": "mp-458",
"created_at": "2022-09-04T14:39:36.108841Z",
"structure_string": "Ti4 O6\n1.0\n4.889357 -2.556396 0.000000\n4.889357 2.556396 0.000000\n3.552747 0.000000 4.221251\nTi O\n4 6\ndirect\n0.154460 0.154460 0.154460 Ti\n0.845540 0.845540 0.845540 Ti\n0.654460 0.654461 0.654460 Ti\n0.345540 0.345540 0.345540 Ti\n0.250000 0.937722 0.562278 O\n0.562278 0.250000 0.937722 O\n0.937722 0.562278 0.250000 O\n0.750000 0.062278 0.437722 O\n0.437722 0.750000 0.062278 O\n0.062278 0.437722 0.750000 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.523578340020309,
"density_atomic": 0.0947652144470883,
"volume": 105.52395262697846,
"volume_molar": 6.354800962712361,
"formula_full": "Ti4 O6",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
"energy": -94.30413044,
"energy_per_atom": -9.430413044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.18213044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.059000Z",
"spacegroup": 167
},
{
"id": "mp-705495",
"created_at": "2022-09-04T14:39:36.110184Z",
"structure_string": "Ca4 B12 H20 O32\n1.0\n11.244848 0.000000 0.000000\n0.000000 6.165833 0.000000\n0.000000 3.095281 8.304050\nCa B H O\n4 12 20 32\ndirect\n0.292922 0.262351 0.136432 Ca\n0.792922 0.737649 0.363568 Ca\n0.707078 0.737649 0.863568 Ca\n0.207078 0.262351 0.636432 Ca\n0.291018 0.687335 0.833364 B\n0.791018 0.312665 0.666636 B\n0.708982 0.312665 0.166636 B\n0.208982 0.687335 0.333364 B\n0.328841 0.836249 0.537374 B\n0.828841 0.163751 0.962626 B\n0.671159 0.163751 0.462626 B\n0.171159 0.836249 0.037374 B\n0.448611 0.501085 0.719256 B\n0.948611 0.498915 0.780744 B\n0.551389 0.498915 0.280744 B\n0.051389 0.501085 0.219256 B\n0.419385 0.135244 0.421000 H\n0.919385 0.864756 0.079000 H\n0.580615 0.864756 0.579000 H\n0.080615 0.135244 0.921000 H\n0.604875 0.331393 0.818735 H\n0.104875 0.668607 0.681265 H\n0.395125 0.668607 0.181265 H\n0.895125 0.331393 0.318735 H\n0.474664 0.302681 0.574612 H\n0.974664 0.697319 0.925388 H\n0.525336 0.697319 0.425388 H\n0.025336 0.302681 0.074612 H\n0.521826 0.950241 0.201288 H\n0.021826 0.049759 0.298712 H\n0.478174 0.049759 0.798712 H\n0.978174 0.950241 0.701288 H\n0.529928 0.155600 0.032387 H\n0.029928 0.844400 0.467613 H\n0.470072 0.844400 0.967613 H\n0.970072 0.155600 0.532387 H\n0.249223 0.689082 0.479232 O\n0.749223 0.310918 0.020768 O\n0.750777 0.310918 0.520768 O\n0.250777 0.689082 0.979232 O\n0.269926 0.859056 0.686994 O\n0.769926 0.140944 0.813006 O\n0.730074 0.140944 0.313006 O\n0.230074 0.859056 0.186994 O\n0.338653 0.070120 0.418839 O\n0.838653 0.929880 0.081161 O\n0.661347 0.929880 0.581161 O\n0.161347 0.070120 0.918839 O\n0.354295 0.490856 0.841061 O\n0.854295 0.509144 0.658939 O\n0.645705 0.509144 0.158939 O\n0.145705 0.490856 0.341061 O\n0.444491 0.722557 0.582579 O\n0.944491 0.277443 0.917421 O\n0.555509 0.277443 0.417421 O\n0.055509 0.722557 0.082579 O\n0.568128 0.483203 0.791860 O\n0.068128 0.516797 0.708140 O\n0.431872 0.516797 0.208140 O\n0.931872 0.483203 0.291860 O\n0.423947 0.298427 0.668539 O\n0.923947 0.701573 0.831461 O\n0.576053 0.701573 0.331461 O\n0.076053 0.298427 0.168539 O\n0.477631 0.085059 0.124155 O\n0.977631 0.914941 0.375845 O\n0.522369 0.914941 0.875845 O\n0.022369 0.085059 0.624155 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.3712787235787207,
"density_atomic": 0.11810644844379035,
"volume": 575.7517976028447,
"volume_molar": 5.098909364687297,
"formula_full": "Ca4 B12 H20 O32",
"formula_reduced": "CaB3H5O8",
"formula_anonymous": "AB3C5D8",
"energy": -468.5344981,
"energy_per_atom": -6.890213207352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.5504981,
"band_gap": 5.4793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.234000Z",
"spacegroup": 14
},
{
"id": "mp-9582",
"created_at": "2022-09-04T14:39:29.833226Z",
"structure_string": "Yb1 Zn2 P2\n1.0\n2.016819 -3.493233 0.000000\n2.016819 3.493233 0.000000\n0.000000 0.000000 6.763797\nYb Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.363606 Zn\n0.333333 0.666667 0.636394 Zn\n0.666667 0.333333 0.740989 P\n0.333333 0.666667 0.259011 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"P"
],
"chemical_system": "P-Yb-Zn",
"density": 6.373592867983431,
"density_atomic": 0.05246322279593644,
"volume": 95.30485802308121,
"volume_molar": 11.478785402536207,
"formula_full": "Yb1 Zn2 P2",
"formula_reduced": "Yb(ZnP)2",
"formula_anonymous": "AB2C2",
"energy": -18.61189961,
"energy_per_atom": -3.7223799219999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.61189961,
"band_gap": 0.7887000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.774000Z",
"spacegroup": 164
},
{
"id": "mp-1179320",
"created_at": "2022-09-04T14:39:38.719332Z",
"structure_string": "Sr24 Te24 O72\n1.0\n5.993651 0.000000 0.000000\n-2.993281 14.280886 0.000000\n-2.937434 -2.418116 26.430364\nSr Te O\n24 24 72\ndirect\n0.719929 0.564130 0.444982 Sr\n0.212204 0.936370 0.054995 Sr\n0.875984 0.327627 0.923599 Sr\n0.769088 0.346083 0.637156 Sr\n0.123906 0.538645 0.210836 Sr\n0.280667 0.152919 0.861300 Sr\n0.719333 0.847081 0.138700 Sr\n0.635834 0.443447 0.302507 Sr\n0.873992 0.962719 0.290006 Sr\n0.124016 0.672373 0.076401 Sr\n0.230912 0.653917 0.362844 Sr\n0.966931 0.750532 0.749812 Sr\n0.500000 0.500000 0.000000 Sr\n0.364166 0.556553 0.697493 Sr\n0.122538 0.171005 0.576779 Sr\n0.610478 0.944285 0.802974 Sr\n0.877462 0.828995 0.423221 Sr\n0.280071 0.435870 0.555018 Sr\n0.500000 0.000000 0.500000 Sr\n0.876094 0.461355 0.789164 Sr\n0.033069 0.249468 0.250188 Sr\n0.126008 0.037281 0.709994 Sr\n0.389522 0.055715 0.197026 Sr\n0.787796 0.063630 0.945005 Sr\n0.129369 0.405361 0.384279 Te\n0.722454 0.686040 0.292786 Te\n0.638846 0.297058 0.499620 Te\n0.838999 0.094312 0.115180 Te\n0.342524 0.203539 0.000390 Te\n0.535480 0.843000 0.673040 Te\n0.361154 0.702942 0.500380 Te\n0.978603 0.884410 0.573598 Te\n0.243762 0.815150 0.208340 Te\n0.021397 0.115590 0.426402 Te\n0.161001 0.905688 0.884820 Te\n0.396974 0.413005 0.860707 Te\n0.756238 0.184850 0.791660 Te\n0.657476 0.796461 0.999610 Te\n0.022506 0.614419 0.926761 Te\n0.870631 0.594639 0.615721 Te\n0.618951 0.085314 0.640345 Te\n0.277546 0.313960 0.707214 Te\n0.603026 0.586995 0.139293 Te\n0.977494 0.385581 0.073239 Te\n0.485775 0.341703 0.173312 Te\n0.514225 0.658297 0.826688 Te\n0.381049 0.914686 0.359655 Te\n0.464520 0.157000 0.326960 Te\n0.039107 0.898130 0.214384 O\n0.525780 0.702066 0.443667 O\n0.901309 0.664414 0.155513 O\n0.272959 0.897166 0.554502 O\n0.800759 0.675661 0.362681 O\n0.562232 0.336649 0.826637 O\n0.427057 0.604672 0.287093 O\n0.067090 0.696831 0.465026 O\n0.012100 0.001480 0.612228 O\n0.239108 0.074937 0.008730 O\n0.474220 0.297934 0.556333 O\n0.580736 0.833912 0.344436 O\n0.572908 0.997872 0.110582 O\n0.003143 0.366659 0.317366 O\n0.895822 0.498225 0.887557 O\n0.344892 0.219068 0.185808 O\n0.987900 0.998520 0.387772 O\n0.440106 0.280987 0.312740 O\n0.409792 0.485430 0.376121 O\n0.341060 0.882405 0.425856 O\n0.199241 0.324339 0.637319 O\n0.427092 0.002128 0.889418 O\n0.893209 0.162248 0.674088 O\n0.048363 0.015027 0.123996 O\n0.806649 0.900785 0.512269 O\n0.960893 0.101870 0.785616 O\n0.104178 0.501775 0.112443 O\n0.900705 0.597130 0.988770 O\n0.122668 0.200593 0.942938 O\n0.891535 0.593510 0.274332 O\n0.658940 0.117595 0.574144 O\n0.814845 0.132801 0.182166 O\n0.437768 0.663351 0.173363 O\n0.727041 0.102834 0.445498 O\n0.324018 0.600680 0.943451 O\n0.675982 0.399320 0.056549 O\n0.261790 0.824988 0.138360 O\n0.760892 0.925063 0.991270 O\n0.590208 0.514570 0.623879 O\n0.572943 0.395328 0.712907 O\n0.037158 0.498806 0.609929 O\n0.962842 0.501194 0.390071 O\n0.185155 0.867199 0.817834 O\n0.667188 0.595260 0.781594 O\n0.474812 0.093917 0.773043 O\n0.467241 0.380394 0.926700 O\n0.219920 0.627336 0.788192 O\n0.877332 0.799407 0.057062 O\n0.099295 0.402870 0.011230 O\n0.601953 0.198427 0.967067 O\n0.203197 0.096759 0.280812 O\n0.780080 0.372664 0.211808 O\n0.306935 0.871843 0.711492 O\n0.932910 0.303169 0.534974 O\n0.108465 0.406490 0.725668 O\n0.098691 0.335586 0.844487 O\n0.654390 0.426156 0.493255 O\n0.996857 0.633341 0.682634 O\n0.796803 0.903241 0.719188 O\n0.345610 0.573844 0.506745 O\n0.532759 0.619606 0.073300 O\n0.106791 0.837752 0.325912 O\n0.559894 0.719013 0.687260 O\n0.332812 0.404740 0.218406 O\n0.655108 0.780932 0.814192 O\n0.951637 0.984973 0.876004 O\n0.693065 0.128157 0.288508 O\n0.738210 0.175012 0.861640 O\n0.525188 0.906083 0.226957 O\n0.419264 0.166088 0.655564 O\n0.193351 0.099215 0.487731 O\n0.398047 0.801573 0.032933 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.636886935741783,
"density_atomic": 0.05304341763770899,
"volume": 2262.2976675373766,
"volume_molar": 11.353229162441469,
"formula_full": "Sr24 Te24 O72",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
"energy": -757.5139657000001,
"energy_per_atom": -6.312616380833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -708.0499657,
"band_gap": 3.3726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.375000Z",
"spacegroup": 15
}
]
}