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=structure_string&page=10417",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=10415",
"results": [
{
"id": "mp-1105475",
"created_at": "2022-09-04T14:47:37.984352Z",
"structure_string": "Ta8 Al2 N6\n1.0\n1.542850 -2.672294 0.000000\n1.542850 2.672294 0.000000\n0.000000 0.000000 24.310418\nTa Al N\n8 2 6\ndirect\n0.333333 0.666667 0.448577 Ta\n0.666667 0.333333 0.551423 Ta\n0.666667 0.333333 0.948577 Ta\n0.333333 0.666667 0.051423 Ta\n0.000000 0.000000 0.340457 Ta\n0.000000 0.000000 0.659543 Ta\n0.000000 0.000000 0.840457 Ta\n0.000000 0.000000 0.159543 Ta\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.393672 N\n0.333333 0.666667 0.606328 N\n0.333333 0.666667 0.893672 N\n0.666667 0.333333 0.106328 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Al",
"N"
],
"chemical_system": "Al-N-Ta",
"density": 13.134351163413578,
"density_atomic": 0.07981593752837972,
"volume": 200.46121733909305,
"volume_molar": 7.545035423356069,
"formula_full": "Ta8 Al2 N6",
"formula_reduced": "Ta4AlN3",
"formula_anonymous": "AB3C4",
"energy": -165.99619787999998,
"energy_per_atom": -10.374762367499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.83019788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.738000Z",
"spacegroup": 194
},
{
"id": "mp-505499",
"created_at": "2022-09-04T14:41:30.746266Z",
"structure_string": "Ta8 B2 Te16\n1.0\n3.622548 0.000000 0.000000\n0.000000 11.615347 0.000000\n0.000000 0.000000 16.914394\nTa B Te\n8 2 16\ndirect\n0.500000 0.072865 0.070873 Ta\n0.500000 0.927134 0.929127 Ta\n0.500000 0.572866 0.429127 Ta\n0.500000 0.427134 0.570873 Ta\n0.000000 0.342850 0.424830 Ta\n0.000000 0.657150 0.575170 Ta\n0.000000 0.842850 0.075170 Ta\n0.000000 0.157150 0.924830 Ta\n0.000000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.300037 0.005672 Te\n0.500000 0.699963 0.994328 Te\n0.500000 0.800037 0.494328 Te\n0.500000 0.199963 0.505672 Te\n0.500000 0.411363 0.308250 Te\n0.500000 0.588637 0.691750 Te\n0.500000 0.911363 0.191750 Te\n0.500000 0.088637 0.808250 Te\n0.000000 0.127841 0.328830 Te\n0.000000 0.872159 0.671170 Te\n0.000000 0.627841 0.171170 Te\n0.000000 0.372159 0.828830 Te\n0.000000 0.202780 0.170835 Te\n0.000000 0.797220 0.829165 Te\n0.000000 0.702780 0.329165 Te\n0.000000 0.297220 0.670835 Te\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"B",
"Te"
],
"chemical_system": "B-Ta-Te",
"density": 8.191303747081738,
"density_atomic": 0.036531757654566545,
"volume": 711.7095280727601,
"volume_molar": 16.484672916489743,
"formula_full": "Ta8 B2 Te16",
"formula_reduced": "Ta4BTe8",
"formula_anonymous": "AB4C8",
"energy": -176.02141029,
"energy_per_atom": -6.770054241923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.26941029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.576000Z",
"spacegroup": 55
},
{
"id": "mp-1189186",
"created_at": "2022-09-04T14:46:05.202079Z",
"structure_string": "Ta8 B8 Os4\n1.0\n5.909345 0.000000 0.000000\n0.000000 5.909345 0.000000\n0.000000 0.000000 6.910344\nTa B Os\n8 8 4\ndirect\n0.664122 0.814571 0.500000 Ta\n0.335878 0.185429 0.500000 Ta\n0.835878 0.314571 0.000000 Ta\n0.164122 0.685429 0.000000 Ta\n0.814571 0.335878 0.500000 Ta\n0.185429 0.664122 0.500000 Ta\n0.314571 0.164122 0.000000 Ta\n0.685429 0.835878 0.000000 Ta\n0.386310 0.886310 0.250000 B\n0.613690 0.113690 0.250000 B\n0.113690 0.386310 0.750000 B\n0.886310 0.613690 0.750000 B\n0.886310 0.613690 0.250000 B\n0.113690 0.386310 0.250000 B\n0.386310 0.886310 0.750000 B\n0.613690 0.113690 0.750000 B\n0.500000 0.500000 0.222004 Os\n0.000000 0.000000 0.722004 Os\n0.500000 0.500000 0.777996 Os\n0.000000 0.000000 0.277996 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"B",
"Os"
],
"chemical_system": "B-Os-Ta",
"density": 15.792530816178234,
"density_atomic": 0.0828803615412191,
"volume": 241.31168865682795,
"volume_molar": 7.266064780623567,
"formula_full": "Ta8 B8 Os4",
"formula_reduced": "Ta2B2Os",
"formula_anonymous": "AB2C2",
"energy": -206.14473431,
"energy_per_atom": -10.3072367155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.14473431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.523000Z",
"spacegroup": 128
},
{
"id": "mp-1208417",
"created_at": "2022-09-04T14:47:59.172389Z",
"structure_string": "Ta8 Be2\n1.0\n-4.515290 -4.515290 0.000000\n-4.515290 0.000000 -4.515290\n0.000000 -4.515290 -4.515290\nTa Be\n8 2\ndirect\n0.610793 0.610793 0.610793 Ta\n0.167620 0.610793 0.610793 Ta\n0.610793 0.167620 0.610793 Ta\n0.582380 0.139207 0.139207 Ta\n0.139207 0.139207 0.139207 Ta\n0.610793 0.610793 0.167620 Ta\n0.139207 0.582380 0.139207 Ta\n0.139207 0.139207 0.582380 Ta\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Be"
],
"chemical_system": "Be-Ta",
"density": 13.218427890424488,
"density_atomic": 0.05431415888886659,
"volume": 184.11405431981782,
"volume_molar": 11.087607510082291,
"formula_full": "Ta8 Be2",
"formula_reduced": "Ta4Be",
"formula_anonymous": "AB4",
"energy": -91.4895615,
"energy_per_atom": -9.14895615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.4895615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2754059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.828000Z",
"spacegroup": 227
},
{
"id": "mp-772825",
"created_at": "2022-09-04T14:45:09.817790Z",
"structure_string": "Ta8 Be4 O24\n1.0\n4.942651 0.000000 0.000000\n0.000000 7.430950 0.000000\n0.000000 0.000000 11.530349\nTa Be O\n8 4 24\ndirect\n0.105522 0.496461 0.132967 Ta\n0.105522 0.003539 0.132967 Ta\n0.605522 0.996461 0.367033 Ta\n0.605522 0.503539 0.367033 Ta\n0.394478 0.496461 0.632967 Ta\n0.394478 0.003539 0.632967 Ta\n0.894478 0.996461 0.867033 Ta\n0.894478 0.503539 0.867033 Ta\n0.400807 0.250000 0.938521 Be\n0.900807 0.750000 0.561479 Be\n0.099193 0.250000 0.438521 Be\n0.599193 0.750000 0.061479 Be\n0.771917 0.575679 0.034454 O\n0.771917 0.924321 0.034454 O\n0.295762 0.750000 0.103304 O\n0.987982 0.250000 0.140537 O\n0.406232 0.065946 0.231184 O\n0.406232 0.434054 0.231184 O\n0.906232 0.934054 0.268816 O\n0.906232 0.565946 0.268816 O\n0.487982 0.750000 0.359463 O\n0.795762 0.250000 0.396696 O\n0.271917 0.075679 0.465546 O\n0.271917 0.424321 0.465546 O\n0.728083 0.575679 0.534454 O\n0.728083 0.924321 0.534454 O\n0.204238 0.750000 0.603304 O\n0.512018 0.250000 0.640537 O\n0.093768 0.065946 0.731184 O\n0.093768 0.434054 0.731184 O\n0.593768 0.565946 0.768816 O\n0.593768 0.934054 0.768816 O\n0.012018 0.750000 0.859463 O\n0.704238 0.250000 0.896696 O\n0.228083 0.075679 0.965546 O\n0.228083 0.424321 0.965546 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Be",
"O"
],
"chemical_system": "Be-O-Ta",
"density": 7.323020731237923,
"density_atomic": 0.08500721006881899,
"volume": 423.493489209393,
"volume_molar": 7.084270563784738,
"formula_full": "Ta8 Be4 O24",
"formula_reduced": "Ta2BeO6",
"formula_anonymous": "AB2C6",
"energy": -343.19819544,
"energy_per_atom": -9.533283206666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.71019544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.088000Z",
"spacegroup": 62
},
{
"id": "mp-1042409",
"created_at": "2022-09-04T14:44:16.593684Z",
"structure_string": "Ta8 Bi8 O40\n1.0\n6.163462 0.000000 0.000000\n0.000000 11.909748 0.000000\n0.000000 0.000000 16.072634\nTa Bi O\n8 8 40\ndirect\n0.979600 0.397781 0.615738 Ta\n0.520400 0.897781 0.384263 Ta\n0.020400 0.602219 0.384263 Ta\n0.479600 0.102219 0.615738 Ta\n0.020400 0.102219 0.115737 Ta\n0.979600 0.897781 0.884262 Ta\n0.520400 0.397781 0.115737 Ta\n0.479600 0.602219 0.884262 Ta\n0.919698 0.817944 0.206370 Bi\n0.080302 0.182056 0.793630 Bi\n0.580302 0.317944 0.793630 Bi\n0.080302 0.682056 0.706370 Bi\n0.419698 0.182056 0.293630 Bi\n0.419698 0.682056 0.206370 Bi\n0.580302 0.817944 0.706370 Bi\n0.919698 0.317944 0.293630 Bi\n0.877361 0.293476 0.703806 O\n0.259690 0.044355 0.068964 O\n0.240310 0.544355 0.931036 O\n0.225444 0.799400 0.145104 O\n0.274556 0.299400 0.854896 O\n0.877361 0.793476 0.796194 O\n0.274556 0.799400 0.645104 O\n0.622639 0.793476 0.296194 O\n0.259690 0.544355 0.431036 O\n0.122639 0.706524 0.296194 O\n0.622639 0.293476 0.203806 O\n0.636814 0.177285 0.538247 O\n0.759690 0.955645 0.431036 O\n0.774556 0.700600 0.645104 O\n0.154768 0.012867 0.831032 O\n0.759690 0.455645 0.068964 O\n0.122639 0.206524 0.203806 O\n0.725444 0.200600 0.354896 O\n0.136814 0.822715 0.961753 O\n0.240310 0.044355 0.568964 O\n0.363186 0.822715 0.461753 O\n0.845232 0.987133 0.168968 O\n0.774556 0.200600 0.854896 O\n0.654768 0.987133 0.668968 O\n0.363186 0.322715 0.038247 O\n0.136814 0.322715 0.538247 O\n0.740310 0.455645 0.568964 O\n0.740310 0.955645 0.931036 O\n0.654768 0.487133 0.831032 O\n0.863186 0.677285 0.461753 O\n0.863186 0.177285 0.038247 O\n0.636814 0.677285 0.961753 O\n0.845232 0.487133 0.331032 O\n0.725444 0.700600 0.145104 O\n0.225444 0.299400 0.354896 O\n0.154768 0.512867 0.668968 O\n0.345232 0.512867 0.168968 O\n0.377361 0.206524 0.703806 O\n0.345232 0.012867 0.331032 O\n0.377361 0.706524 0.796194 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 5.291192269605547,
"density_atomic": 0.047465020934306976,
"volume": 1179.8161866926318,
"volume_molar": 12.687534191409764,
"formula_full": "Ta8 Bi8 O40",
"formula_reduced": "TaBiO5",
"formula_anonymous": "ABC5",
"energy": -426.33857956,
"energy_per_atom": -7.613188920714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.85857956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4581909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.085000Z",
"spacegroup": 61
},
{
"id": "mp-568846",
"created_at": "2022-09-04T14:44:49.764546Z",
"structure_string": "Ta8 Br40\n1.0\n6.719891 0.000000 0.000000\n0.000000 14.076645 0.000000\n0.000000 0.000000 19.581963\nTa Br\n8 40\ndirect\n0.992520 0.125028 0.142012 Ta\n0.992520 0.125028 0.357988 Ta\n0.507480 0.625028 0.142012 Ta\n0.492520 0.374972 0.857988 Ta\n0.492520 0.374972 0.642012 Ta\n0.507480 0.625028 0.357988 Ta\n0.007480 0.874972 0.642012 Ta\n0.007480 0.874972 0.857988 Ta\n0.221677 0.731465 0.847416 Br\n0.222525 0.203526 0.436103 Br\n0.739111 0.546518 0.435457 Br\n0.702293 0.303905 0.750000 Br\n0.792369 0.018295 0.847758 Br\n0.721677 0.768535 0.347416 Br\n0.215833 0.946533 0.750000 Br\n0.202293 0.196095 0.250000 Br\n0.278323 0.231465 0.847416 Br\n0.222525 0.203526 0.063897 Br\n0.207631 0.981705 0.152242 Br\n0.239111 0.953482 0.564543 Br\n0.722525 0.296474 0.936103 Br\n0.260889 0.453482 0.564543 Br\n0.277475 0.703526 0.063897 Br\n0.722525 0.296474 0.563897 Br\n0.707631 0.518295 0.847758 Br\n0.777475 0.796474 0.936103 Br\n0.707631 0.518295 0.652242 Br\n0.739111 0.546518 0.064543 Br\n0.297707 0.696095 0.250000 Br\n0.777475 0.796474 0.563897 Br\n0.760889 0.046518 0.435457 Br\n0.797707 0.803905 0.750000 Br\n0.260889 0.453482 0.935457 Br\n0.721677 0.768535 0.152584 Br\n0.760889 0.046518 0.064543 Br\n0.292369 0.481705 0.152242 Br\n0.778323 0.268535 0.347416 Br\n0.239111 0.953482 0.935457 Br\n0.284167 0.446533 0.750000 Br\n0.715833 0.553467 0.250000 Br\n0.278323 0.231465 0.652584 Br\n0.207631 0.981705 0.347758 Br\n0.792369 0.018295 0.652242 Br\n0.292369 0.481705 0.347758 Br\n0.784167 0.053467 0.250000 Br\n0.778323 0.268535 0.152584 Br\n0.277475 0.703526 0.436103 Br\n0.221677 0.731465 0.652584 Br\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 4.162935338037317,
"density_atomic": 0.025913353816341213,
"volume": 1852.3268095745573,
"volume_molar": 23.23952662662438,
"formula_full": "Ta8 Br40",
"formula_reduced": "TaBr5",
"formula_anonymous": "AB5",
"energy": -226.95431794,
"energy_per_atom": -4.728214957083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.59431794,
"band_gap": 1.9727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0327721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.611000Z",
"spacegroup": 62
},
{
"id": "mp-1208442",
"created_at": "2022-09-04T14:41:51.968388Z",
"structure_string": "Ta8 Cd4 O24\n1.0\n5.181614 0.000000 0.000000\n0.000000 6.002523 0.000000\n0.000000 0.000000 14.986240\nTa Cd O\n8 4 24\ndirect\n0.241877 0.826297 0.833820 Ta\n0.758123 0.173703 0.166180 Ta\n0.741877 0.673703 0.666180 Ta\n0.258123 0.826297 0.166180 Ta\n0.258123 0.326297 0.333820 Ta\n0.741877 0.173703 0.833820 Ta\n0.758123 0.673703 0.333820 Ta\n0.241877 0.326297 0.666180 Ta\n0.250000 0.817920 0.500000 Cd\n0.750000 0.182080 0.500000 Cd\n0.750000 0.682080 0.000000 Cd\n0.250000 0.317920 0.000000 Cd\n0.113601 0.624459 0.913288 O\n0.886399 0.375541 0.086712 O\n0.613601 0.875541 0.586712 O\n0.386399 0.624459 0.086712 O\n0.386399 0.124459 0.413288 O\n0.613601 0.375541 0.913288 O\n0.886399 0.875541 0.413288 O\n0.113601 0.124459 0.586712 O\n0.061354 0.591377 0.605409 O\n0.938646 0.408623 0.394591 O\n0.561354 0.908623 0.894591 O\n0.438646 0.591377 0.394591 O\n0.438646 0.091377 0.105409 O\n0.561354 0.408623 0.605409 O\n0.938646 0.908623 0.105409 O\n0.061354 0.091377 0.894591 O\n0.419449 0.632539 0.745529 O\n0.580551 0.367461 0.254471 O\n0.919449 0.867461 0.754471 O\n0.080551 0.632539 0.254471 O\n0.080551 0.132539 0.245529 O\n0.919449 0.367461 0.745529 O\n0.580551 0.867461 0.245529 O\n0.419449 0.132539 0.754471 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Cd",
"O"
],
"chemical_system": "Cd-O-Ta",
"density": 8.126869633012328,
"density_atomic": 0.0772344266803195,
"volume": 466.11338424259117,
"volume_molar": 7.79722336119125,
"formula_full": "Ta8 Cd4 O24",
"formula_reduced": "Ta2CdO6",
"formula_anonymous": "AB2C6",
"energy": -323.45456015,
"energy_per_atom": -8.984848893055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.96656015,
"band_gap": 4.0196000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.278000Z",
"spacegroup": 60
},
{
"id": "mp-559692",
"created_at": "2022-09-04T14:41:30.184678Z",
"structure_string": "Ta8 Cd4 P24 O84\n1.0\n8.503791 0.000000 0.000000\n0.000000 13.371199 0.000000\n0.000000 0.000000 16.097967\nTa Cd P O\n8 4 24 84\ndirect\n0.338263 0.634124 0.914626 Ta\n0.661737 0.365876 0.414626 Ta\n0.661737 0.365876 0.085374 Ta\n0.161737 0.134124 0.585374 Ta\n0.338263 0.634124 0.585374 Ta\n0.838263 0.865876 0.414626 Ta\n0.161737 0.134124 0.914626 Ta\n0.838263 0.865876 0.085374 Ta\n0.676226 0.352331 0.750000 Cd\n0.823774 0.852331 0.750000 Cd\n0.323774 0.647669 0.250000 Cd\n0.176226 0.147669 0.250000 Cd\n0.294754 0.471847 0.418173 P\n0.205246 0.971847 0.081827 P\n0.941252 0.695609 0.929285 P\n0.294754 0.471847 0.081827 P\n0.713327 0.531347 0.250000 P\n0.941252 0.695609 0.570715 P\n0.919522 0.712483 0.250000 P\n0.058748 0.304391 0.070715 P\n0.419522 0.787517 0.750000 P\n0.558748 0.195609 0.570715 P\n0.786673 0.031347 0.250000 P\n0.705246 0.528153 0.581827 P\n0.441252 0.804391 0.429285 P\n0.205246 0.971847 0.418173 P\n0.794754 0.028153 0.918173 P\n0.213327 0.968653 0.750000 P\n0.558748 0.195609 0.929285 P\n0.794754 0.028153 0.581827 P\n0.441252 0.804391 0.070715 P\n0.286673 0.468653 0.750000 P\n0.580478 0.212483 0.250000 P\n0.058748 0.304391 0.429285 P\n0.705246 0.528153 0.918173 P\n0.080478 0.287517 0.750000 P\n0.115572 0.662678 0.561114 O\n0.425294 0.401789 0.750000 O\n0.772302 0.963363 0.327875 O\n0.658565 0.259990 0.171915 O\n0.100849 0.264975 0.346666 O\n0.092388 0.722886 0.250000 O\n0.163227 0.030664 0.001457 O\n0.341435 0.740010 0.671915 O\n0.227698 0.036637 0.672125 O\n0.600849 0.235025 0.653334 O\n0.899151 0.735025 0.653334 O\n0.344361 0.902924 0.453755 O\n0.936156 0.097882 0.602531 O\n0.336773 0.530664 0.001457 O\n0.384428 0.162678 0.938886 O\n0.739857 0.965350 0.651866 O\n0.906444 0.766111 0.496365 O\n0.663227 0.469336 0.501457 O\n0.126539 0.404274 0.750000 O\n0.093556 0.233889 0.503635 O\n0.906444 0.766111 0.003635 O\n0.063844 0.902118 0.397469 O\n0.407612 0.222886 0.250000 O\n0.260143 0.034650 0.348134 O\n0.600849 0.235025 0.846666 O\n0.063844 0.902118 0.102531 O\n0.592388 0.777114 0.750000 O\n0.272302 0.536637 0.672125 O\n0.093556 0.233889 0.996365 O\n0.272302 0.536637 0.827875 O\n0.663227 0.469336 0.998543 O\n0.155639 0.402924 0.453755 O\n0.739857 0.965350 0.848134 O\n0.658565 0.259990 0.328085 O\n0.936156 0.097882 0.897469 O\n0.899151 0.735025 0.846666 O\n0.227698 0.036637 0.827875 O\n0.925294 0.098211 0.250000 O\n0.772302 0.963363 0.172125 O\n0.436156 0.402118 0.102531 O\n0.341435 0.740010 0.828085 O\n0.373461 0.904274 0.750000 O\n0.115572 0.662678 0.938886 O\n0.563844 0.597882 0.602531 O\n0.158565 0.240010 0.828085 O\n0.760143 0.465350 0.651866 O\n0.593556 0.266111 0.496365 O\n0.399151 0.764975 0.153334 O\n0.155639 0.402924 0.046245 O\n0.406444 0.733889 0.996365 O\n0.655639 0.097076 0.953755 O\n0.563844 0.597882 0.897469 O\n0.884428 0.337322 0.438886 O\n0.615572 0.837322 0.438886 O\n0.841435 0.759990 0.171915 O\n0.727698 0.463363 0.172125 O\n0.399151 0.764975 0.346666 O\n0.836773 0.969336 0.501457 O\n0.844361 0.597076 0.953755 O\n0.074706 0.901789 0.750000 O\n0.615572 0.837322 0.061114 O\n0.873461 0.595726 0.250000 O\n0.239857 0.534650 0.348134 O\n0.163227 0.030664 0.498543 O\n0.626539 0.095726 0.250000 O\n0.727698 0.463363 0.327875 O\n0.844361 0.597076 0.546245 O\n0.836773 0.969336 0.998543 O\n0.574706 0.598211 0.250000 O\n0.239857 0.534650 0.151866 O\n0.907612 0.277114 0.750000 O\n0.593556 0.266111 0.003635 O\n0.436156 0.402118 0.397469 O\n0.100849 0.264975 0.153334 O\n0.655639 0.097076 0.546245 O\n0.406444 0.733889 0.503635 O\n0.336773 0.530664 0.498543 O\n0.841435 0.759990 0.328085 O\n0.760143 0.465350 0.848134 O\n0.384428 0.162678 0.561114 O\n0.158565 0.240010 0.671915 O\n0.884428 0.337322 0.061114 O\n0.260143 0.034650 0.151866 O\n0.344361 0.902924 0.046245 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ta",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Ta",
"density": 3.6147151604046743,
"density_atomic": 0.06555823958146821,
"volume": 1830.4335315605576,
"volume_molar": 9.18594031573465,
"formula_full": "Ta8 Cd4 P24 O84",
"formula_reduced": "Ta2Cd(P2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -978.44429901,
"energy_per_atom": -8.15370249175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.73629901,
"band_gap": 3.4872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.421000Z",
"spacegroup": 62
},
{
"id": "mp-570463",
"created_at": "2022-09-04T14:41:37.296533Z",
"structure_string": "Ta8 Co16\n1.0\n2.376202 -4.115702 0.000000\n2.376202 4.115702 0.000000\n0.000000 0.000000 15.475400\nTa Co\n8 16\ndirect\n0.333333 0.666667 0.844178 Ta\n0.000000 0.000000 0.092366 Ta\n0.666667 0.333333 0.155822 Ta\n0.000000 0.000000 0.907634 Ta\n0.000000 0.000000 0.592366 Ta\n0.000000 0.000000 0.407634 Ta\n0.666667 0.333333 0.344178 Ta\n0.333333 0.666667 0.655822 Ta\n0.500000 0.000000 0.000000 Co\n0.834856 0.165144 0.750000 Co\n0.666667 0.333333 0.874123 Co\n0.165144 0.330288 0.250000 Co\n0.330288 0.165144 0.750000 Co\n0.834856 0.669712 0.750000 Co\n0.000000 0.500000 0.000000 Co\n0.669712 0.834856 0.250000 Co\n0.500000 0.000000 0.500000 Co\n0.165144 0.834856 0.250000 Co\n0.333333 0.666667 0.125877 Co\n0.500000 0.500000 0.000000 Co\n0.666667 0.333333 0.625877 Co\n0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.374123 Co\n0.500000 0.500000 0.500000 Co\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ta",
"Co"
],
"chemical_system": "Co-Ta",
"density": 13.114183618262185,
"density_atomic": 0.07928884359734883,
"volume": 302.69075586319286,
"volume_molar": 7.595193077328928,
"formula_full": "Ta8 Co16",
"formula_reduced": "TaCo2",
"formula_anonymous": "AB2",
"energy": -213.86014241000004,
"energy_per_atom": -8.910839267083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.86014241000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.070671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.181000Z",
"spacegroup": 194
},
{
"id": "mp-885579",
"created_at": "2022-09-04T14:42:51.740082Z",
"structure_string": "Ta8 Co16 O36\n1.0\n5.184637 0.000000 0.000000\n0.000000 8.964536 0.000000\n0.000000 0.000000 14.537794\nTa Co O\n8 16 36\ndirect\n0.000289 0.022215 0.144911 Ta\n0.000289 0.977785 0.355089 Ta\n0.499711 0.477785 0.644911 Ta\n0.499711 0.522215 0.855089 Ta\n0.500289 0.522215 0.355089 Ta\n0.500289 0.477785 0.144911 Ta\n0.999711 0.022215 0.644911 Ta\n0.999711 0.977785 0.855089 Ta\n0.998518 0.336145 0.307493 Co\n0.998518 0.663855 0.192507 Co\n0.996694 0.663369 0.497858 Co\n0.996694 0.336631 0.002142 Co\n0.503306 0.163369 0.502142 Co\n0.503306 0.836631 0.997858 Co\n0.501482 0.836145 0.692507 Co\n0.501482 0.163855 0.807493 Co\n0.498518 0.836145 0.192507 Co\n0.498518 0.163855 0.307493 Co\n0.496694 0.163369 0.002142 Co\n0.496694 0.836631 0.497858 Co\n0.003306 0.336631 0.502142 Co\n0.003306 0.663369 0.997858 Co\n0.001482 0.663855 0.692507 Co\n0.001482 0.336145 0.807493 Co\n0.854571 0.146209 0.749675 O\n0.854571 0.853791 0.750325 O\n0.836985 0.168179 0.073408 O\n0.836985 0.831821 0.426592 O\n0.827913 0.493928 0.413524 O\n0.827913 0.506072 0.086476 O\n0.825911 0.160726 0.404050 O\n0.825911 0.839274 0.095950 O\n0.784749 0.500000 0.750000 O\n0.715251 0.000000 0.250000 O\n0.674089 0.339274 0.904050 O\n0.674089 0.660726 0.595950 O\n0.672087 0.993928 0.586476 O\n0.672087 0.006072 0.913524 O\n0.663015 0.331821 0.573408 O\n0.663015 0.668179 0.926592 O\n0.645429 0.353791 0.249675 O\n0.645429 0.646209 0.250325 O\n0.354571 0.646209 0.750325 O\n0.354571 0.353791 0.749675 O\n0.336985 0.668179 0.426592 O\n0.336985 0.331821 0.073408 O\n0.327913 0.006072 0.413524 O\n0.327913 0.993928 0.086476 O\n0.325911 0.339274 0.404050 O\n0.325911 0.660726 0.095950 O\n0.284749 0.000000 0.750000 O\n0.215251 0.500000 0.250000 O\n0.174089 0.160726 0.904050 O\n0.174089 0.839274 0.595950 O\n0.172087 0.493928 0.913524 O\n0.172087 0.506072 0.586476 O\n0.163015 0.168179 0.573408 O\n0.163015 0.831821 0.926592 O\n0.145429 0.146209 0.249675 O\n0.145429 0.853791 0.250325 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Ta",
"density": 7.29033826795704,
"density_atomic": 0.08879869212176414,
"volume": 675.6856274158376,
"volume_molar": 6.7817899296784825,
"formula_full": "Ta8 Co16 O36",
"formula_reduced": "Ta2Co4O9",
"formula_anonymous": "A2B4C9",
"energy": -521.2941926999999,
"energy_per_atom": -8.688236544999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.3541927,
"band_gap": 2.2856999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.006000Z",
"spacegroup": 60
},
{
"id": "mp-773173",
"created_at": "2022-09-04T14:45:34.640070Z",
"structure_string": "Ta8 Co16 O36\n1.0\n5.198349 0.000000 0.000000\n0.001005 8.942252 0.000000\n0.002467 0.001179 14.564189\nTa Co O\n8 16 36\ndirect\n0.999864 0.023538 0.855360 Ta\n0.998493 0.976557 0.644848 Ta\n0.500540 0.474528 0.354338 Ta\n0.498933 0.525421 0.145519 Ta\n0.498940 0.523605 0.644673 Ta\n0.499710 0.476444 0.855255 Ta\n0.999232 0.025140 0.354584 Ta\n0.999320 0.974303 0.145924 Ta\n0.999931 0.336223 0.691799 Co\n0.999964 0.664178 0.807806 Co\n0.996240 0.662704 0.501291 Co\n0.996383 0.337600 0.998250 Co\n0.502852 0.163101 0.498414 Co\n0.502911 0.837196 0.001745 Co\n0.501063 0.834848 0.311969 Co\n0.504040 0.165022 0.186768 Co\n0.500021 0.835769 0.807888 Co\n0.499815 0.163605 0.691448 Co\n0.496586 0.162458 0.998545 Co\n0.496038 0.838194 0.501865 Co\n0.003320 0.337249 0.498244 Co\n0.003019 0.663010 0.001671 Co\n0.003530 0.663273 0.313359 Co\n0.002833 0.334651 0.187156 Co\n0.853804 0.145830 0.250711 O\n0.854886 0.853905 0.249578 O\n0.836457 0.168272 0.926787 O\n0.836452 0.831523 0.573309 O\n0.828880 0.493038 0.586893 O\n0.828700 0.506532 0.913450 O\n0.826521 0.159475 0.595991 O\n0.827034 0.839857 0.903811 O\n0.784997 0.500479 0.249653 O\n0.716653 0.999945 0.750121 O\n0.669935 0.338288 0.097544 O\n0.669537 0.661536 0.402510 O\n0.673135 0.993392 0.413979 O\n0.673454 0.006325 0.086293 O\n0.664760 0.331778 0.426998 O\n0.664464 0.668258 0.073087 O\n0.644049 0.353479 0.749901 O\n0.644791 0.645934 0.749907 O\n0.353848 0.646173 0.249148 O\n0.353598 0.354486 0.250885 O\n0.336371 0.668598 0.573152 O\n0.336524 0.331756 0.926811 O\n0.329063 0.007343 0.587178 O\n0.328838 0.993509 0.913485 O\n0.326112 0.340664 0.595939 O\n0.327015 0.660071 0.903778 O\n0.286485 0.000537 0.250218 O\n0.216546 0.500086 0.750079 O\n0.170183 0.161528 0.097735 O\n0.169512 0.838535 0.402554 O\n0.172927 0.493350 0.086205 O\n0.172508 0.506717 0.413454 O\n0.164569 0.168182 0.426887 O\n0.164710 0.831687 0.073243 O\n0.144185 0.146283 0.750024 O\n0.144921 0.854029 0.749985 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Ta",
"density": 7.276017200231666,
"density_atomic": 0.08862425685730049,
"volume": 677.015550004665,
"volume_molar": 6.795138231394852,
"formula_full": "Ta8 Co16 O36",
"formula_reduced": "Ta2Co4O9",
"formula_anonymous": "A2B4C9",
"energy": -521.05738391,
"energy_per_atom": -8.684289731833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.11738391,
"band_gap": 1.7211000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9933392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.007000Z",
"spacegroup": 30
}
]
}