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_reduced&page=10244",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10242",
"results": [
{
"id": "mp-23614",
"created_at": "2022-09-04T14:47:08.366664Z",
"structure_string": "Sr2 Nb4 Bi4 O18\n1.0\n2.823807 -12.702356 0.000000\n2.823807 12.702356 0.000000\n0.000000 0.000000 5.688484\nSr Nb Bi O\n2 4 4 18\ndirect\n0.251597 0.251597 0.016577 Sr\n0.748403 0.748403 0.516577 Sr\n0.833973 0.668603 0.024679 Nb\n0.331397 0.166027 0.524679 Nb\n0.668603 0.833973 0.024679 Nb\n0.166027 0.331397 0.524679 Nb\n0.486477 0.085965 0.934409 Bi\n0.513523 0.914035 0.434409 Bi\n0.914035 0.513523 0.434409 Bi\n0.085965 0.486477 0.934409 Bi\n0.541138 0.410509 0.283963 O\n0.458862 0.589491 0.783963 O\n0.589491 0.458862 0.783963 O\n0.410509 0.541138 0.283963 O\n0.057313 0.884776 0.330940 O\n0.942687 0.115224 0.830940 O\n0.115224 0.942687 0.830940 O\n0.884776 0.057313 0.330940 O\n0.227736 0.729059 0.225592 O\n0.772264 0.270941 0.725592 O\n0.193543 0.193543 0.565967 O\n0.806457 0.806457 0.065967 O\n0.486172 0.175987 0.562145 O\n0.513828 0.824013 0.062145 O\n0.824013 0.513828 0.062145 O\n0.175987 0.486172 0.562145 O\n0.729059 0.227736 0.225592 O\n0.270941 0.772264 0.725592 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Sr",
"density": 6.798632743194401,
"density_atomic": 0.06861391561605873,
"volume": 408.08048554871783,
"volume_molar": 8.776850447798303,
"formula_full": "Sr2 Nb4 Bi4 O18",
"formula_reduced": "SrNb2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -223.46354049,
"energy_per_atom": -7.980840731785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.09754049,
"band_gap": 2.5807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.405000Z",
"spacegroup": 36
},
{
"id": "mp-1232359",
"created_at": "2022-09-04T14:48:01.689268Z",
"structure_string": "Sr1 Nb2 Cu1 Cl1 O7\n1.0\n3.958268 0.000000 0.000000\n0.000000 3.958268 0.000000\n0.000000 0.000000 11.662313\nSr Nb Cu Cl O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.811905 Nb\n0.000000 0.000000 0.188095 Nb\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.159146 O\n0.000000 0.000000 0.653778 O\n0.500000 0.000000 0.840854 O\n0.000000 0.000000 0.346222 O\n0.000000 0.500000 0.159146 O\n0.000000 0.500000 0.840854 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Nb-O-Sr",
"density": 4.402332659377341,
"density_atomic": 0.06567289513324288,
"volume": 182.7237854468477,
"volume_molar": 9.16990296800797,
"formula_full": "Sr1 Nb2 Cu1 Cl1 O7",
"formula_reduced": "SrNb2CuClO7",
"formula_anonymous": "ABCD2E7",
"energy": -92.72077553,
"energy_per_atom": -7.726731294166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.29777553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2431647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.851000Z",
"spacegroup": 123
},
{
"id": "mp-1232354",
"created_at": "2022-09-04T14:45:25.893747Z",
"structure_string": "Sr1 Nb2 Cu1 O6 F1\n1.0\n-1.929972 1.929972 10.353802\n1.929972 -1.929972 10.353802\n1.929972 1.929972 -10.353802\nSr Nb Cu O F\n1 2 1 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.619455 0.619455 0.000000 Nb\n0.380545 0.380545 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.707826 0.707826 0.000000 O\n0.591889 0.091889 0.500000 O\n0.908111 0.408111 0.500000 O\n0.292174 0.292174 0.000000 O\n0.093280 0.593280 0.500000 O\n0.406720 0.906720 0.500000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Nb-O-Sr",
"density": 4.865195168762712,
"density_atomic": 0.07130677937716752,
"volume": 154.2630321559889,
"volume_molar": 8.445397215525194,
"formula_full": "Sr1 Nb2 Cu1 O6 F1",
"formula_reduced": "SrNb2CuO6F",
"formula_anonymous": "ABCD2E6",
"energy": -89.47641129,
"energy_per_atom": -8.134219208181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.89241129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.070000Z",
"spacegroup": 119
},
{
"id": "mp-1147552",
"created_at": "2022-09-04T14:46:51.843248Z",
"structure_string": "Sr1 Nb2 Cu1 O7\n1.0\n-1.985987 1.985987 9.238931\n1.985987 -1.985987 9.238931\n1.985987 1.985987 -9.238931\nSr Nb Cu O\n1 2 1 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.615368 0.615368 0.000000 Nb\n0.384632 0.384632 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.719894 0.719894 0.000000 O\n0.606439 0.106439 0.500000 O\n0.893561 0.393561 0.500000 O\n0.280106 0.280106 0.000000 O\n0.099390 0.599390 0.500000 O\n0.400610 0.900610 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O-Sr",
"density": 5.114890177305804,
"density_atomic": 0.07546718792564504,
"volume": 145.75871053838503,
"volume_molar": 7.979813380529546,
"formula_full": "Sr1 Nb2 Cu1 O7",
"formula_reduced": "SrNb2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -90.31911528,
"energy_per_atom": -8.210828661818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.51011528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9845299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.525000Z",
"spacegroup": 119
},
{
"id": "mp-1232351",
"created_at": "2022-09-04T14:44:20.066905Z",
"structure_string": "Sr1 Nb2 Ni1 Cl1 O7\n1.0\n3.941866 0.000000 0.000000\n0.000000 3.941866 0.000000\n0.000000 0.000000 11.989494\nSr Nb Ni Cl O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.809136 Nb\n0.000000 0.000000 0.190864 Nb\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.157163 O\n0.000000 0.000000 0.657339 O\n0.500000 0.000000 0.842837 O\n0.000000 0.000000 0.342661 O\n0.000000 0.500000 0.157163 O\n0.000000 0.500000 0.842837 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Ni",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-Ni-O-Sr",
"density": 4.274654598095868,
"density_atomic": 0.06441346737288525,
"volume": 186.2964452842261,
"volume_molar": 9.349195138243731,
"formula_full": "Sr1 Nb2 Ni1 Cl1 O7",
"formula_reduced": "SrNb2NiClO7",
"formula_anonymous": "ABCD2E7",
"energy": -94.766312,
"energy_per_atom": -7.897192666666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.802312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0017646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.303000Z",
"spacegroup": 123
},
{
"id": "mp-768342",
"created_at": "2022-09-04T14:41:34.962529Z",
"structure_string": "Sr4 Nb8 O16\n1.0\n5.151616 0.000000 0.000000\n0.000000 5.954327 0.000000\n0.000000 0.000000 12.615063\nSr Nb O\n4 8 16\ndirect\n0.303686 0.250000 0.003780 Sr\n0.303686 0.750000 0.496220 Sr\n0.696314 0.250000 0.503780 Sr\n0.696314 0.750000 0.996220 Sr\n0.155974 0.000000 0.250000 Nb\n0.155974 0.500000 0.250000 Nb\n0.341233 0.250000 0.747078 Nb\n0.341233 0.750000 0.752922 Nb\n0.658767 0.250000 0.247078 Nb\n0.658767 0.750000 0.252922 Nb\n0.844026 0.000000 0.750000 Nb\n0.844026 0.500000 0.750000 Nb\n0.010635 0.250000 0.645134 O\n0.010635 0.750000 0.854866 O\n0.010624 0.250000 0.851616 O\n0.010624 0.750000 0.648384 O\n0.492260 0.504603 0.143627 O\n0.492260 0.995397 0.143627 O\n0.492260 0.004603 0.356373 O\n0.492260 0.495397 0.356373 O\n0.507740 0.504603 0.643627 O\n0.507740 0.004603 0.856373 O\n0.507740 0.495397 0.856373 O\n0.507740 0.995397 0.643627 O\n0.989376 0.750000 0.148384 O\n0.989376 0.250000 0.351616 O\n0.989365 0.250000 0.145134 O\n0.989365 0.750000 0.354866 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 5.791988026442656,
"density_atomic": 0.0723589810687701,
"volume": 386.9595672358729,
"volume_molar": 8.322589222582538,
"formula_full": "Sr4 Nb8 O16",
"formula_reduced": "SrNb2O4",
"formula_anonymous": "AB2C4",
"energy": -250.41650102,
"energy_per_atom": -8.943446465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.42450102,
"band_gap": 1.1539,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.327000Z",
"spacegroup": 57
},
{
"id": "mp-4591",
"created_at": "2022-09-04T14:45:21.413706Z",
"structure_string": "Sr4 Nb8 O24\n1.0\n5.657940 0.000000 0.000000\n0.000000 7.850032 0.000000\n0.000000 0.060675 11.219926\nSr Nb O\n4 8 24\ndirect\n0.464787 0.249914 0.960215 Sr\n0.964787 0.750086 0.539785 Sr\n0.535213 0.750086 0.039785 Sr\n0.035213 0.249914 0.460215 Sr\n0.523872 0.014308 0.356204 Nb\n0.023872 0.985692 0.143796 Nb\n0.476128 0.985692 0.643796 Nb\n0.976128 0.014308 0.856204 Nb\n0.533234 0.526035 0.357709 Nb\n0.033234 0.473965 0.142291 Nb\n0.466766 0.473965 0.642291 Nb\n0.966766 0.526035 0.857709 Nb\n0.642148 0.751601 0.371834 O\n0.142148 0.248399 0.128166 O\n0.357852 0.248399 0.628166 O\n0.857852 0.751601 0.871834 O\n0.463915 0.250762 0.353958 O\n0.963915 0.749238 0.146042 O\n0.536085 0.749238 0.646042 O\n0.036085 0.250762 0.853958 O\n0.643781 0.447569 0.786266 O\n0.143781 0.552431 0.713734 O\n0.356219 0.552431 0.213734 O\n0.856219 0.447569 0.286266 O\n0.779117 0.033775 0.025267 O\n0.279117 0.966225 0.474733 O\n0.220883 0.966225 0.974733 O\n0.720883 0.033775 0.525267 O\n0.721614 0.466350 0.525267 O\n0.221614 0.533650 0.974733 O\n0.278386 0.533650 0.474733 O\n0.778386 0.466350 0.025267 O\n0.638128 0.048812 0.787420 O\n0.138128 0.951188 0.712580 O\n0.361872 0.951188 0.212580 O\n0.861872 0.048812 0.287420 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.924027887345415,
"density_atomic": 0.07224083271771593,
"volume": 498.33312609603354,
"volume_molar": 8.336200640892063,
"formula_full": "Sr4 Nb8 O24",
"formula_reduced": "SrNb2O6",
"formula_anonymous": "AB2C6",
"energy": -322.88911356,
"energy_per_atom": -8.969142043333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.40111356,
"band_gap": 2.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.655000Z",
"spacegroup": 14
},
{
"id": "mp-775922",
"created_at": "2022-09-04T14:43:44.525103Z",
"structure_string": "Sr2 Nb6 N2 O14\n1.0\n1.917039 10.426190 0.000000\n-1.917039 10.426190 0.000000\n0.000000 0.065774 9.005945\nSr Nb N O\n2 6 2 14\ndirect\n0.979559 0.979560 0.750862 Sr\n0.016081 0.016081 0.249996 Sr\n0.625296 0.625296 0.938441 Nb\n0.240891 0.240891 0.750658 Nb\n0.632961 0.632961 0.544214 Nb\n0.374984 0.374984 0.437700 Nb\n0.764861 0.764861 0.231341 Nb\n0.374822 0.374822 0.064471 Nb\n0.426031 0.426031 0.253738 N\n0.843208 0.843208 0.093818 N\n0.438584 0.438584 0.920144 O\n0.149477 0.149477 0.912586 O\n0.296823 0.296823 0.903632 O\n0.708094 0.708094 0.749605 O\n0.573635 0.573635 0.756210 O\n0.294636 0.294636 0.592445 O\n0.146713 0.146713 0.597483 O\n0.436868 0.436868 0.584415 O\n0.563382 0.563382 0.420677 O\n0.847551 0.847551 0.414692 O\n0.701365 0.701365 0.407354 O\n0.285576 0.285576 0.265462 O\n0.700291 0.700291 0.091978 O\n0.561692 0.561692 0.078814 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Sr",
"density": 4.541818677106848,
"density_atomic": 0.06666461456980119,
"volume": 360.0110816641833,
"volume_molar": 9.033489203923194,
"formula_full": "Sr2 Nb6 N2 O14",
"formula_reduced": "SrNb3NO7",
"formula_anonymous": "ABC3D7",
"energy": -218.10176440000004,
"energy_per_atom": -9.087573516666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.7617644,
"band_gap": 1.6897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.180000Z",
"spacegroup": 8
},
{
"id": "mp-1218198",
"created_at": "2022-09-04T14:46:23.060193Z",
"structure_string": "Sr1 Nb4 O14\n1.0\n6.578906 -3.768207 0.000000\n6.578906 3.768207 0.000000\n4.420586 0.000000 6.159530\nSr Nb O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.927358 0.313812 0.313812 O\n0.310289 0.940435 0.940435 O\n0.313812 0.313812 0.927358 O\n0.940435 0.940435 0.310289 O\n0.940435 0.310289 0.940435 O\n0.313812 0.927358 0.313812 O\n0.072642 0.686188 0.686188 O\n0.689711 0.059565 0.059565 O\n0.686188 0.686188 0.072642 O\n0.059565 0.059565 0.689711 O\n0.059565 0.689711 0.059565 O\n0.686188 0.072642 0.686188 O\n0.354063 0.354063 0.354063 O\n0.645937 0.645937 0.645937 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 3.7149634662345186,
"density_atomic": 0.06221392442398452,
"volume": 305.39786994493437,
"volume_molar": 9.679731371645097,
"formula_full": "Sr1 Nb4 O14",
"formula_reduced": "SrNb4O14",
"formula_anonymous": "AB4C14",
"energy": -155.23614497,
"energy_per_atom": -8.170323419473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.61814497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9991485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.336000Z",
"spacegroup": 166
},
{
"id": "mp-617266",
"created_at": "2022-09-04T14:46:27.025344Z",
"structure_string": "Sr2 Nb8 O12\n1.0\n4.215869 0.000000 0.000000\n0.000000 4.215869 0.000000\n0.000000 0.000000 16.412474\nSr Nb O\n2 8 12\ndirect\n0.500000 0.500000 0.875498 Sr\n0.500000 0.500000 0.124502 Sr\n0.000000 0.500000 0.368502 Nb\n0.500000 0.000000 0.631498 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.247712 Nb\n0.000000 0.000000 0.752288 Nb\n0.500000 0.000000 0.368502 Nb\n0.000000 0.500000 0.631498 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.762020 O\n0.000000 0.000000 0.119723 O\n0.500000 0.000000 0.762020 O\n0.000000 0.000000 0.880277 O\n0.500000 0.500000 0.629934 O\n0.000000 0.500000 0.237980 O\n0.500000 0.500000 0.370066 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.237980 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 6.321397120028324,
"density_atomic": 0.0754178963951556,
"volume": 291.7079506531178,
"volume_molar": 7.985028816564588,
"formula_full": "Sr2 Nb8 O12",
"formula_reduced": "SrNb4O6",
"formula_anonymous": "AB4C6",
"energy": -203.10424088,
"energy_per_atom": -9.232010949090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.86024088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.330000Z",
"spacegroup": 123
},
{
"id": "mp-1104955",
"created_at": "2022-09-04T14:40:15.743508Z",
"structure_string": "Sr1 Nb5 Se8\n1.0\n0.000000 -3.550983 0.000000\n-9.211390 1.775492 0.000000\n2.341795 0.000000 -9.101208\nSr Nb Se\n1 5 8\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.359670 0.719340 0.012089 Nb\n0.640330 0.280660 0.987911 Nb\n0.287762 0.575524 0.625593 Nb\n0.712238 0.424476 0.374407 Nb\n0.573461 0.146923 0.192652 Se\n0.426539 0.853077 0.807348 Se\n0.078759 0.157517 0.796028 Se\n0.921241 0.842483 0.203972 Se\n0.146071 0.292143 0.502098 Se\n0.853929 0.707857 0.497902 Se\n0.240469 0.480937 0.158983 Se\n0.759531 0.519063 0.841017 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"Se"
],
"chemical_system": "Nb-Se-Sr",
"density": 6.603380647826024,
"density_atomic": 0.04702786170362114,
"volume": 297.69586566003704,
"volume_molar": 12.805474333391382,
"formula_full": "Sr1 Nb5 Se8",
"formula_reduced": "SrNb5Se8",
"formula_anonymous": "AB5C8",
"energy": -97.05426129,
"energy_per_atom": -6.932447235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.27826129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4116063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.879000Z",
"spacegroup": 12
},
{
"id": "mp-14482",
"created_at": "2022-09-04T14:43:04.989090Z",
"structure_string": "Sr1 Nb6 O16\n1.0\n5.271002 -7.515321 0.000000\n5.271002 7.515321 0.000000\n0.000000 0.000000 3.916880\nSr Nb O\n1 6 16\ndirect\n0.601538 0.398462 0.500000 Sr\n0.997946 0.627538 0.000000 Nb\n0.620155 0.741874 0.000000 Nb\n0.258126 0.379845 0.000000 Nb\n0.793716 0.206284 0.000000 Nb\n0.006715 0.993285 0.000000 Nb\n0.372462 0.002054 0.000000 Nb\n0.488397 0.511603 0.000000 O\n0.142694 0.857306 0.000000 O\n0.466096 0.832916 0.000000 O\n0.167084 0.533904 0.000000 O\n0.238153 0.145574 0.000000 O\n0.854426 0.761847 0.000000 O\n0.556771 0.186855 0.000000 O\n0.996632 0.003368 0.500000 O\n0.775235 0.224765 0.500000 O\n0.292089 0.366896 0.500000 O\n0.633104 0.707911 0.500000 O\n0.004534 0.626919 0.500000 O\n0.373081 0.995466 0.500000 O\n0.013620 0.235719 0.000000 O\n0.764281 0.986380 0.000000 O\n0.813145 0.443229 0.000000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.8215466595698935,
"density_atomic": 0.07411683367895888,
"volume": 310.3208658322583,
"volume_molar": 8.125199716551887,
"formula_full": "Sr1 Nb6 O16",
"formula_reduced": "SrNb6O16",
"formula_anonymous": "AB6C16",
"energy": -212.5072408,
"energy_per_atom": -9.239445252173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.5152408,
"band_gap": 1.6323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.457000Z",
"spacegroup": 38
}
]
}