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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=48",
"results": [
{
"id": "mp-1522043",
"created_at": "2022-09-04T14:45:58.412122Z",
"structure_string": "Sr1 Eu1 In1 Sn1 O6\n1.0\n-0.000000 -4.160821 -4.160821\n4.160821 0.000000 -4.160821\n4.160821 -4.160821 0.000000\nSr Eu In Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sn\n0.745541 0.254459 0.254459 O\n0.254459 0.745541 0.745541 O\n0.745541 0.254459 0.745541 O\n0.254459 0.745541 0.254459 O\n0.745541 0.745541 0.254459 O\n0.254459 0.254459 0.745541 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"In",
"Sn",
"O"
],
"chemical_system": "Eu-In-O-Sn-Sr",
"density": 6.559594597893179,
"density_atomic": 0.06941173599036607,
"volume": 144.06785621077017,
"volume_molar": 8.675969090926982,
"formula_full": "Sr1 Eu1 In1 Sn1 O6",
"formula_reduced": "SrEuInSnO6",
"formula_anonymous": "ABCDE6",
"energy": -72.60983415,
"energy_per_atom": -7.260983415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.48783415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.99974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.004000Z",
"spacegroup": 216
},
{
"id": "mp-801066",
"created_at": "2022-09-04T14:46:00.244808Z",
"structure_string": "Li8 V2 O6 F4\n1.0\n5.157061 0.000000 0.000000\n-0.827260 5.105383 0.000000\n-1.887651 -2.740599 6.903671\nLi V O F\n8 2 6 4\ndirect\n0.886426 0.295088 0.311581 Li\n0.547449 0.505859 0.492596 Li\n0.033583 0.526062 0.989714 Li\n0.331797 0.099070 0.088373 Li\n0.810992 0.099503 0.594664 Li\n0.174523 0.877100 0.407533 Li\n0.678288 0.883285 0.895712 Li\n0.100402 0.715049 0.696139 Li\n0.383443 0.332016 0.808373 V\n0.568302 0.675859 0.216499 V\n0.145098 0.831587 0.032347 O\n0.620026 0.743581 0.573003 O\n0.097554 0.615365 0.335154 O\n0.545517 0.589687 0.847917 O\n0.394293 0.246509 0.422693 O\n0.854824 0.180004 0.963946 O\n0.235927 0.001739 0.750564 F\n0.436541 0.409141 0.156058 F\n0.923577 0.396185 0.659785 F\n0.731436 0.977310 0.257348 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.009285168495066,
"density_atomic": 0.11003207746008666,
"volume": 181.76517667999912,
"volume_molar": 5.473077396166119,
"formula_full": "Li8 V2 O6 F4",
"formula_reduced": "Li4VO3F2",
"formula_anonymous": "AB2C3D4",
"energy": -72.46690825,
"energy_per_atom": -3.6233454125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.09690825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.267000Z",
"spacegroup": 1
},
{
"id": "mp-1216966",
"created_at": "2022-09-04T14:46:11.959307Z",
"structure_string": "Ti1 Cr1 B4\n1.0\n1.508163 -2.612215 0.000000\n1.508163 2.612215 0.000000\n0.000000 0.000000 6.131630\nTi Cr B\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.759590 B\n0.666667 0.333333 0.240410 B\n0.333333 0.666667 0.759590 B\n0.333333 0.666667 0.240410 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"B"
],
"chemical_system": "B-Cr-Ti",
"density": 4.918663831452296,
"density_atomic": 0.12419042502166414,
"volume": 48.312903341407704,
"volume_molar": 4.849118407437192,
"formula_full": "Ti1 Cr1 B4",
"formula_reduced": "TiCrB4",
"formula_anonymous": "ABC4",
"energy": -48.37281386,
"energy_per_atom": -8.062135643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.37281386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.973000Z",
"spacegroup": 191
},
{
"id": "mp-1043285",
"created_at": "2022-09-04T14:45:59.231023Z",
"structure_string": "Zn2 Cr4 O10\n1.0\n3.670643 0.000000 0.000000\n-1.835321 5.055008 0.000000\n0.000000 0.000000 11.397688\nZn Cr O\n2 4 10\ndirect\n0.902628 0.805254 0.750000 Zn\n0.097373 0.194747 0.250000 Zn\n0.208376 0.416752 0.596839 Cr\n0.791625 0.583249 0.403160 Cr\n0.791625 0.583249 0.096840 Cr\n0.208376 0.416752 0.903161 Cr\n0.700110 0.400219 0.250000 O\n0.299891 0.599782 0.750000 O\n0.234208 0.468416 0.075103 O\n0.765794 0.531585 0.924897 O\n0.765794 0.531585 0.575103 O\n0.234208 0.468416 0.424896 O\n0.043765 0.087530 0.630353 O\n0.956235 0.912469 0.369647 O\n0.043765 0.087530 0.869647 O\n0.956235 0.912469 0.130354 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 3.916441539795793,
"density_atomic": 0.07565527654686201,
"volume": 211.4855794637055,
"volume_molar": 7.959974551503749,
"formula_full": "Zn2 Cr4 O10",
"formula_reduced": "ZnCr2O5",
"formula_anonymous": "AB2C5",
"energy": -119.1942441,
"energy_per_atom": -7.44964025625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.3282441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.246000Z",
"spacegroup": 63
},
{
"id": "mp-1204813",
"created_at": "2022-09-04T14:45:59.256795Z",
"structure_string": "Dy4 Co20 P12\n1.0\n3.643878 0.000000 0.000000\n0.000000 10.256772 0.000000\n0.000000 0.000000 11.718733\nDy Co P\n4 20 12\ndirect\n0.250000 0.583078 0.703506 Dy\n0.250000 0.916922 0.203506 Dy\n0.750000 0.416922 0.296494 Dy\n0.750000 0.083078 0.796494 Dy\n0.250000 0.715197 0.989298 Co\n0.250000 0.784803 0.489298 Co\n0.750000 0.284803 0.010702 Co\n0.750000 0.215197 0.510702 Co\n0.250000 0.406534 0.487834 Co\n0.250000 0.093466 0.987834 Co\n0.750000 0.593466 0.512166 Co\n0.750000 0.906534 0.012166 Co\n0.250000 0.220461 0.176058 Co\n0.250000 0.279539 0.676058 Co\n0.750000 0.779539 0.823942 Co\n0.750000 0.720461 0.323942 Co\n0.250000 0.882383 0.697849 Co\n0.250000 0.617617 0.197849 Co\n0.750000 0.117617 0.302151 Co\n0.750000 0.382383 0.802151 Co\n0.250000 0.466861 0.932331 Co\n0.250000 0.033139 0.432331 Co\n0.750000 0.533139 0.067669 Co\n0.750000 0.966861 0.567669 Co\n0.250000 0.418442 0.112262 P\n0.250000 0.081558 0.612262 P\n0.750000 0.581558 0.887738 P\n0.750000 0.918442 0.387738 P\n0.250000 0.270716 0.869471 P\n0.250000 0.229284 0.369471 P\n0.750000 0.729284 0.130529 P\n0.750000 0.770716 0.630529 P\n0.250000 0.601385 0.391209 P\n0.250000 0.898615 0.891209 P\n0.750000 0.398615 0.608791 P\n0.750000 0.101385 0.108791 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Co",
"P"
],
"chemical_system": "Co-Dy-P",
"density": 8.342293926493715,
"density_atomic": 0.08219536186205123,
"volume": 437.9809174685419,
"volume_molar": 7.32661870885973,
"formula_full": "Dy4 Co20 P12",
"formula_reduced": "DyCo5P3",
"formula_anonymous": "AB3C5",
"energy": -255.92684466,
"energy_per_atom": -7.109079018333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.92684466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7931016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.378000Z",
"spacegroup": 62
},
{
"id": "mp-19976",
"created_at": "2022-09-04T14:46:00.365713Z",
"structure_string": "Ce8 S6 O8\n1.0\n3.952919 0.000000 0.000000\n0.000000 6.842627 0.000000\n0.000000 0.000000 14.782813\nCe S O\n8 6 8\ndirect\n0.500000 0.292474 0.657364 Ce\n0.500000 0.707526 0.342636 Ce\n0.500000 0.792474 0.842636 Ce\n0.500000 0.207526 0.157364 Ce\n0.000000 0.219013 0.922188 Ce\n0.000000 0.780987 0.077812 Ce\n0.000000 0.719013 0.577812 Ce\n0.000000 0.280987 0.422188 Ce\n0.000000 0.001642 0.280017 S\n0.000000 0.998358 0.719983 S\n0.000000 0.501642 0.219983 S\n0.000000 0.498358 0.780017 S\n0.500000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.117493 0.876525 O\n0.500000 0.882507 0.123475 O\n0.500000 0.617493 0.623475 O\n0.500000 0.382507 0.376525 O\n0.000000 0.358918 0.573257 O\n0.000000 0.641082 0.426743 O\n0.000000 0.858918 0.926743 O\n0.000000 0.141082 0.073257 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"S",
"O"
],
"chemical_system": "Ce-O-S",
"density": 5.985626262846542,
"density_atomic": 0.05502053584811211,
"volume": 399.8507041213208,
"volume_molar": 10.945260105471391,
"formula_full": "Ce8 S6 O8",
"formula_reduced": "Ce4S3O4",
"formula_anonymous": "A3B4C4",
"energy": -184.08422261000004,
"energy_per_atom": -8.36746466409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.57022261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0832259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.698000Z",
"spacegroup": 55
},
{
"id": "mp-997014",
"created_at": "2022-09-04T14:46:00.759821Z",
"structure_string": "Pb2 Au2 O4\n1.0\n3.669599 0.000000 0.000000\n0.000000 6.586989 0.000000\n0.000000 2.389632 6.217300\nPb Au O\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.138952 0.674488 O\n0.000000 0.415270 0.325003 O\n0.500000 0.861048 0.325512 O\n0.000000 0.584730 0.674997 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pb",
"Au",
"O"
],
"chemical_system": "Au-O-Pb",
"density": 9.638798528308548,
"density_atomic": 0.05323320523855203,
"volume": 150.28213995662838,
"volume_molar": 11.312752506660456,
"formula_full": "Pb2 Au2 O4",
"formula_reduced": "PbAuO2",
"formula_anonymous": "ABC2",
"energy": -41.38763792,
"energy_per_atom": -5.17345474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.63963792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.774000Z",
"spacegroup": 10
},
{
"id": "mp-1224005",
"created_at": "2022-09-04T14:46:00.505389Z",
"structure_string": "In3 Sb1 Te2\n1.0\n2.214048 -3.834844 0.000000\n2.214048 3.834844 0.000000\n0.000000 0.000000 10.756447\nIn Sb Te\n3 1 2\ndirect\n0.000000 0.000000 0.500000 In\n0.333333 0.666667 0.156926 In\n0.666667 0.333333 0.843074 In\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.671686 Te\n0.666667 0.333333 0.328314 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"In",
"Sb",
"Te"
],
"chemical_system": "In-Sb-Te",
"density": 6.558433095036426,
"density_atomic": 0.03284866160928459,
"volume": 182.6558436799177,
"volume_molar": 18.332986687950346,
"formula_full": "In3 Sb1 Te2",
"formula_reduced": "In3SbTe2",
"formula_anonymous": "AB2C3",
"energy": -20.78694893,
"energy_per_atom": -3.4644914883333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.75094893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.852000Z",
"spacegroup": 164
},
{
"id": "mp-1782",
"created_at": "2022-09-04T14:46:00.730695Z",
"structure_string": "Sc1 Se1\n1.0\n0.000000 2.739877 2.739877\n2.739877 0.000000 2.739877\n2.739877 2.739877 0.000000\nSc Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sc",
"Se"
],
"chemical_system": "Sc-Se",
"density": 5.002107021173253,
"density_atomic": 0.04861908709270466,
"volume": 41.136107639917036,
"volume_molar": 12.386371526304588,
"formula_full": "Sc1 Se1",
"formula_reduced": "ScSe",
"formula_anonymous": "AB",
"energy": -13.47815437,
"energy_per_atom": -6.739077185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00615437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.867000Z",
"spacegroup": 225
},
{
"id": "mp-1225678",
"created_at": "2022-09-04T14:46:00.614179Z",
"structure_string": "Cu1 Bi1 Se2\n1.0\n6.485207 -2.030980 0.000000\n6.485207 2.030980 0.000000\n5.849162 0.000000 3.459782\nCu Bi Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.237811 0.237811 0.237811 Se\n0.762189 0.762189 0.762189 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"Se"
],
"chemical_system": "Bi-Cu-Se",
"density": 7.8425980561064845,
"density_atomic": 0.04388860442024562,
"volume": 91.13983123498039,
"volume_molar": 13.721422313492413,
"formula_full": "Cu1 Bi1 Se2",
"formula_reduced": "CuBiSe2",
"formula_anonymous": "ABC2",
"energy": -16.58829402,
"energy_per_atom": -4.147073505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.64429402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.759000Z",
"spacegroup": 166
},
{
"id": "mp-1523075",
"created_at": "2022-09-04T14:45:58.797047Z",
"structure_string": "Ba2 Sr2 Nd2 Mn2 O12\n1.0\n5.957995 0.013209 0.008424\n0.014144 5.946120 -0.005459\n0.013082 -0.006620 8.421611\nBa Sr Nd Mn O\n2 2 2 2 12\ndirect\n0.997903 0.010595 0.249584 Ba\n0.002097 0.989405 0.750416 Ba\n0.501810 0.511544 0.250701 Sr\n0.498190 0.488456 0.749299 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.207308 0.254392 0.977192 O\n0.298618 0.746643 0.523068 O\n0.792692 0.745608 0.022808 O\n0.701382 0.253357 0.476932 O\n0.252274 0.702737 0.976416 O\n0.255316 0.208733 0.522415 O\n0.747726 0.297263 0.023584 O\n0.744684 0.791267 0.477585 O\n0.459215 0.993678 0.273322 O\n0.048706 0.496328 0.226745 O\n0.540785 0.006322 0.726678 O\n0.951294 0.503672 0.773255 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O-Sr",
"density": 5.789753880576101,
"density_atomic": 0.06703545702815743,
"volume": 298.3495732952077,
"volume_molar": 8.98351563034839,
"formula_full": "Ba2 Sr2 Nd2 Mn2 O12",
"formula_reduced": "BaSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -149.12470005,
"energy_per_atom": -7.4562350025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.54470005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.340000Z",
"spacegroup": 2
},
{
"id": "mp-1226995",
"created_at": "2022-09-04T14:46:02.927350Z",
"structure_string": "Ce2 Cu5 Ni5\n1.0\n3.943834 0.000000 0.000000\n0.000000 5.026517 0.000000\n0.000000 0.000000 8.653357\nCe Cu Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.333005 Cu\n0.000000 0.000000 0.832201 Cu\n0.000000 0.000000 0.167799 Cu\n0.000000 0.500000 0.666995 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.748721 0.250571 Ni\n0.500000 0.251279 0.749429 Ni\n0.500000 0.251279 0.250571 Ni\n0.500000 0.748721 0.749429 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Ni"
],
"chemical_system": "Ce-Cu-Ni",
"density": 8.629099013513263,
"density_atomic": 0.06995372451555276,
"volume": 171.54197411364493,
"volume_molar": 8.608749286338718,
"formula_full": "Ce2 Cu5 Ni5",
"formula_reduced": "Ce2(CuNi)5",
"formula_anonymous": "A2B5C5",
"energy": -64.00243296,
"energy_per_atom": -5.333536079999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.00243296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1660441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.348000Z",
"spacegroup": 47
}
]
}