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=band_gap&page=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=39",
"results": [
{
"id": "mp-764903",
"created_at": "2022-09-04T14:39:07.577839Z",
"structure_string": "Li12 Fe2 O10 F2\n1.0\n-5.530552 0.000000 0.000000\n2.732952 4.911446 0.000000\n-0.024176 -0.278587 -10.543193\nLi Fe O F\n12 2 10 2\ndirect\n0.978572 0.319768 0.237556 Li\n0.656679 0.330295 0.070957 Li\n0.684732 0.325453 0.567644 Li\n0.739340 0.716567 0.235979 Li\n0.336700 0.975970 0.257744 Li\n0.384559 0.381317 0.364223 Li\n0.634596 0.961839 0.747672 Li\n0.336758 0.324960 0.740726 Li\n0.347054 0.665520 0.067681 Li\n0.325334 0.658038 0.574531 Li\n0.994117 0.379208 0.862699 Li\n0.989934 0.723335 0.743396 Li\n0.008644 0.001504 0.999199 Fe\n0.999269 0.998276 0.499213 Fe\n0.985902 0.028777 0.828679 O\n0.027959 0.038840 0.329415 O\n0.682588 0.973193 0.554568 O\n0.994684 0.700657 0.561584 O\n0.650557 0.340256 0.266063 O\n0.714622 0.693599 0.048586 O\n0.320450 0.302391 0.544239 O\n0.287562 0.643672 0.765040 O\n0.008021 0.317147 0.043611 O\n0.296826 0.994324 0.073440 O\n0.680960 0.333931 0.766328 F\n0.347661 0.644541 0.266896 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.2785658582813784,
"density_atomic": 0.09078693153316089,
"volume": 286.3848305138854,
"volume_molar": 6.63326831108985,
"formula_full": "Li12 Fe2 O10 F2",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
"energy": -145.00107403,
"energy_per_atom": -5.576964385769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.69507403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.973000Z",
"spacegroup": 1
},
{
"id": "mp-768459",
"created_at": "2022-09-04T14:39:08.471050Z",
"structure_string": "Ti8 S12 O48\n1.0\n8.713690 0.000000 0.000000\n0.000000 8.669752 0.000000\n0.000000 8.565744 12.046249\nTi S O\n8 12 48\ndirect\n0.462429 0.630121 0.618210 Ti\n0.962429 0.369879 0.881790 Ti\n0.538168 0.134385 0.116523 Ti\n0.038168 0.865615 0.383477 Ti\n0.961832 0.134385 0.616523 Ti\n0.461832 0.865615 0.883477 Ti\n0.037571 0.630121 0.118210 Ti\n0.537571 0.369879 0.381790 Ti\n0.752473 0.539522 0.496093 S\n0.612928 0.249784 0.851469 S\n0.892111 0.957506 0.145902 S\n0.112928 0.750216 0.648531 S\n0.392111 0.042494 0.354098 S\n0.252473 0.460478 0.003907 S\n0.747527 0.539522 0.996093 S\n0.607889 0.957506 0.645902 S\n0.887072 0.249784 0.351469 S\n0.107889 0.042494 0.854098 S\n0.387072 0.750216 0.148531 S\n0.247527 0.460478 0.503907 S\n0.138658 0.618130 0.434170 O\n0.110665 0.208157 0.859520 O\n0.315305 0.477735 0.590068 O\n0.414930 0.900990 0.164734 O\n0.633212 0.531317 0.569018 O\n0.775922 0.308474 0.822655 O\n0.582730 0.177040 0.968396 O\n0.005314 0.923240 0.230315 O\n0.736623 0.982556 0.176605 O\n0.833551 0.722781 0.439863 O\n0.938262 0.130607 0.037890 O\n0.507774 0.410643 0.779652 O\n0.007774 0.589357 0.720348 O\n0.438262 0.869393 0.462110 O\n0.333551 0.277219 0.060137 O\n0.236623 0.017444 0.323395 O\n0.082730 0.822960 0.531604 O\n0.505314 0.076760 0.269685 O\n0.275922 0.691526 0.677345 O\n0.133212 0.468683 0.930982 O\n0.815305 0.522265 0.909932 O\n0.610665 0.791843 0.640480 O\n0.914930 0.099010 0.335266 O\n0.638658 0.381870 0.065830 O\n0.361342 0.618130 0.934170 O\n0.085070 0.900990 0.664734 O\n0.389335 0.208157 0.359520 O\n0.184695 0.477735 0.090068 O\n0.866788 0.531317 0.069018 O\n0.724078 0.308474 0.322655 O\n0.494686 0.923240 0.730315 O\n0.917270 0.177040 0.468396 O\n0.763377 0.982556 0.676605 O\n0.666449 0.722781 0.939863 O\n0.561738 0.130607 0.537890 O\n0.992226 0.410643 0.279652 O\n0.492226 0.589357 0.220348 O\n0.061738 0.869393 0.962110 O\n0.166449 0.277219 0.560137 O\n0.263377 0.017444 0.823395 O\n0.994686 0.076760 0.769685 O\n0.417270 0.822960 0.031604 O\n0.224078 0.691526 0.177345 O\n0.366788 0.468683 0.430982 O\n0.585070 0.099010 0.835266 O\n0.684695 0.522265 0.409932 O\n0.889335 0.791843 0.140480 O\n0.861342 0.381870 0.565830 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ti",
"S",
"O"
],
"chemical_system": "O-S-Ti",
"density": 2.8021491389975544,
"density_atomic": 0.0747219671749796,
"volume": 910.0402809358794,
"volume_molar": 8.059398042743839,
"formula_full": "Ti8 S12 O48",
"formula_reduced": "Ti2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -504.85164932,
"energy_per_atom": -7.424288960588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.87564932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0016699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.924000Z",
"spacegroup": 14
},
{
"id": "mp-362",
"created_at": "2022-09-04T14:39:07.598147Z",
"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.961738946574398,
"density_atomic": 0.074731279360852,
"volume": 66.90638836593037,
"volume_molar": 8.058393769657181,
"formula_full": "Ni3 S2",
"formula_reduced": "Ni3S2",
"formula_anonymous": "A2B3",
"energy": -28.47239639,
"energy_per_atom": -5.694479278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46639639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.956000Z",
"spacegroup": 155
},
{
"id": "mp-974023",
"created_at": "2022-09-04T14:39:08.237654Z",
"structure_string": "In6 Cu2\n1.0\n3.523809 -6.103416 0.000000\n3.523809 6.103416 0.000000\n0.000000 0.000000 4.428760\nIn Cu\n6 2\ndirect\n0.180497 0.360995 0.250000 In\n0.639005 0.819503 0.250000 In\n0.180497 0.819503 0.250000 In\n0.819503 0.639005 0.750000 In\n0.360995 0.180497 0.750000 In\n0.819503 0.180497 0.750000 In\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Cu"
],
"chemical_system": "Cu-In",
"density": 7.112819408787028,
"density_atomic": 0.04199450950488051,
"volume": 190.5010939363456,
"volume_molar": 14.340305032733196,
"formula_full": "In6 Cu2",
"formula_reduced": "In3Cu",
"formula_anonymous": "AB3",
"energy": -23.29704488,
"energy_per_atom": -2.91213061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.29704488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.229000Z",
"spacegroup": 194
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -224.29722887000003,
"energy_per_atom": -7.009288402187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.93122887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1083948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-1174908",
"created_at": "2022-09-04T14:39:08.246729Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-4.973154 0.000000 0.000000\n2.277293 4.471020 0.000000\n-0.381757 -1.843437 -9.604436\nLi Mn Co O\n7 2 3 12\ndirect\n0.178201 0.091890 0.743402 Li\n0.497379 0.246397 0.256536 Li\n0.822981 0.408487 0.741252 Li\n0.502621 0.753603 0.743464 Li\n0.821799 0.908110 0.256598 Li\n0.177019 0.591513 0.258748 Li\n0.500000 0.000000 0.500000 Li\n0.169468 0.830354 0.000492 Mn\n0.830532 0.169646 0.999508 Mn\n0.163545 0.321189 0.503521 Co\n0.500000 0.500000 0.000000 Co\n0.836455 0.678811 0.496479 Co\n0.817370 0.785829 0.894793 O\n0.159229 0.976213 0.383648 O\n0.512606 0.147510 0.882032 O\n0.183239 0.480022 0.884940 O\n0.533218 0.625257 0.384576 O\n0.877345 0.322583 0.387273 O\n0.466782 0.374743 0.615424 O\n0.816761 0.519978 0.115060 O\n0.122655 0.677417 0.612727 O\n0.840771 0.023787 0.616352 O\n0.182630 0.214171 0.105207 O\n0.487394 0.852490 0.117968 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.099772973546503,
"density_atomic": 0.11238306032622047,
"volume": 213.55531634691104,
"volume_molar": 5.358584062864281,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.69804538,
"energy_per_atom": -6.529085224166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.20404538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.387000Z",
"spacegroup": 2
},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Sn"
],
"chemical_system": "Co-Sn",
"density": 8.790320834885417,
"density_atomic": 0.06389913867971071,
"volume": 78.2483160698315,
"volume_molar": 9.424447472109906,
"formula_full": "Co3 Sn2",
"formula_reduced": "Co3Sn2",
"formula_anonymous": "A2B3",
"energy": -29.124473100000003,
"energy_per_atom": -5.82489462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.124473100000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3171778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.457000Z",
"spacegroup": 187
},
{
"id": "mp-1219362",
"created_at": "2022-09-04T14:39:07.677640Z",
"structure_string": "Sm4 Cr3 Fe31 C4\n1.0\n4.313100 2.496599 4.141727\n-4.319223 2.492911 4.150292\n-0.012517 -9.943533 8.270816\nSm Cr Fe C\n4 3 31 4\ndirect\n0.665192 0.650681 0.324907 Sm\n0.663562 0.648475 0.824617 Sm\n0.337890 0.351334 0.175383 Sm\n0.340227 0.355036 0.677994 Sm\n0.912263 0.914445 0.957107 Cr\n0.085826 0.086261 0.043558 Cr\n0.093483 0.094719 0.546916 Cr\n0.999433 0.000852 0.249057 Fe\n0.999984 0.999957 0.749621 Fe\n0.999690 0.498329 0.500768 Fe\n0.000289 0.499781 0.999711 Fe\n0.499793 0.000377 0.999372 Fe\n0.498305 0.000270 0.500242 Fe\n0.855138 0.341918 0.170797 Fe\n0.855527 0.340249 0.671513 Fe\n0.340842 0.343765 0.428028 Fe\n0.338876 0.342685 0.928574 Fe\n0.340328 0.857493 0.170750 Fe\n0.339610 0.856346 0.672071 Fe\n0.143040 0.657395 0.329314 Fe\n0.143538 0.660045 0.828425 Fe\n0.660837 0.657915 0.071670 Fe\n0.661759 0.656387 0.571759 Fe\n0.660380 0.143887 0.328672 Fe\n0.661765 0.141985 0.828345 Fe\n0.285592 0.712497 0.498702 Fe\n0.288986 0.714408 0.997836 Fe\n0.712395 0.002443 0.142045 Fe\n0.711507 0.000436 0.641976 Fe\n0.000520 0.281002 0.358505 Fe\n0.999682 0.282222 0.858825 Fe\n0.285054 0.996557 0.356208 Fe\n0.286914 0.998524 0.857527 Fe\n0.001079 0.718050 0.140266 Fe\n0.001029 0.715972 0.641096 Fe\n0.711587 0.284620 0.002093 Fe\n0.710763 0.283073 0.501651 Fe\n0.907382 0.907778 0.453907 Fe\n0.499958 0.500567 0.999824 C\n0.500052 0.500449 0.500195 C\n0.500108 0.000366 0.250053 C\n0.499815 0.000451 0.750121 C\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sm",
"Cr",
"Fe",
"C"
],
"chemical_system": "C-Cr-Fe-Sm",
"density": 7.888198456701895,
"density_atomic": 0.07865289568660909,
"volume": 533.9917829261897,
"volume_molar": 7.656604003487807,
"formula_full": "Sm4 Cr3 Fe31 C4",
"formula_reduced": "Sm4Cr3Fe31C4",
"formula_anonymous": "A3B4C4D31",
"energy": -348.17635445,
"energy_per_atom": -8.289913201190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.17635445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.8172329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.107000Z",
"spacegroup": 1
},
{
"id": "mp-1102576",
"created_at": "2022-09-04T14:39:08.257328Z",
"structure_string": "Pr2 In8 Ni2\n1.0\n2.258673 -8.437169 0.000000\n2.258673 8.437169 0.000000\n0.000000 0.000000 7.254753\nPr In Ni\n2 8 2\ndirect\n0.881387 0.118613 0.750000 Pr\n0.118613 0.881387 0.250000 Pr\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.075352 0.924648 0.750000 In\n0.924648 0.075352 0.250000 In\n0.688920 0.311080 0.951786 In\n0.311080 0.688920 0.048214 In\n0.688920 0.311080 0.548214 In\n0.311080 0.688920 0.451786 In\n0.226367 0.773633 0.750000 Ni\n0.773633 0.226367 0.250000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Pr",
"density": 7.913673019452892,
"density_atomic": 0.04339887892051028,
"volume": 276.5048383387804,
"volume_molar": 13.876258810809837,
"formula_full": "Pr2 In8 Ni2",
"formula_reduced": "PrIn4Ni",
"formula_anonymous": "ABC4",
"energy": -47.4852847,
"energy_per_atom": -3.9571070583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.4852847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.743000Z",
"spacegroup": 63
},
{
"id": "mp-774719",
"created_at": "2022-09-04T14:39:07.254804Z",
"structure_string": "Ba8 Nb6 O24\n1.0\n2.960860 -5.128359 0.000000\n2.960860 5.128359 0.000000\n0.000000 0.000000 19.458911\nBa Nb O\n8 6 24\ndirect\n0.000000 0.000000 0.009838 Ba\n0.000000 0.000000 0.509838 Ba\n0.333333 0.666667 0.145486 Ba\n0.333333 0.666667 0.369306 Ba\n0.333333 0.666667 0.743835 Ba\n0.666667 0.333333 0.243835 Ba\n0.666667 0.333333 0.645486 Ba\n0.666667 0.333333 0.869306 Ba\n0.000000 0.000000 0.303348 Nb\n0.000000 0.000000 0.803348 Nb\n0.333333 0.666667 0.564986 Nb\n0.333333 0.666667 0.936292 Nb\n0.666667 0.333333 0.064986 Nb\n0.666667 0.333333 0.436292 Nb\n0.005250 0.502625 0.994388 O\n0.994750 0.497375 0.494388 O\n0.163332 0.836668 0.258769 O\n0.176439 0.823561 0.616149 O\n0.169829 0.830171 0.877157 O\n0.163332 0.326664 0.258769 O\n0.176439 0.352879 0.616149 O\n0.169829 0.339658 0.877157 O\n0.673336 0.836668 0.258769 O\n0.647121 0.823561 0.616149 O\n0.660342 0.830171 0.877157 O\n0.497375 0.502625 0.994388 O\n0.502625 0.497375 0.494388 O\n0.352879 0.176439 0.116149 O\n0.339658 0.169829 0.377157 O\n0.326664 0.163332 0.758769 O\n0.497375 0.994750 0.994388 O\n0.502625 0.005250 0.494388 O\n0.823561 0.647121 0.116149 O\n0.830171 0.660342 0.377157 O\n0.836668 0.673336 0.758769 O\n0.823561 0.176439 0.116149 O\n0.830171 0.169829 0.377157 O\n0.836668 0.163332 0.758769 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.732485107169395,
"density_atomic": 0.06430411668288054,
"volume": 590.9419483576642,
"volume_molar": 9.365093668417119,
"formula_full": "Ba8 Nb6 O24",
"formula_reduced": "Ba4Nb3O12",
"formula_anonymous": "A3B4C12",
"energy": -313.7314038,
"energy_per_atom": -8.25608957368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.2434038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0004293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.546000Z",
"spacegroup": 186
},
{
"id": "mp-1183983",
"created_at": "2022-09-04T14:39:09.631542Z",
"structure_string": "Ga1 Ni1 O3\n1.0\n3.671321 0.000000 0.000000\n0.000000 3.671321 0.000000\n0.000000 0.000000 3.671321\nGa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"O"
],
"chemical_system": "Ga-Ni-O",
"density": 5.919929658044955,
"density_atomic": 0.1010422314886792,
"volume": 49.484259465906604,
"volume_molar": 5.96002351816104,
"formula_full": "Ga1 Ni1 O3",
"formula_reduced": "GaNiO3",
"formula_anonymous": "ABC3",
"energy": -26.906058970000004,
"energy_per_atom": -5.381211794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.30405897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8019234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.916000Z",
"spacegroup": 221
}
]
}