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=124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=122",
"results": [
{
"id": "mp-1199273",
"created_at": "2022-09-04T14:46:36.987092Z",
"structure_string": "Cs6 B6 H6 C18 O6 F54\n1.0\n5.772841 -9.998855 0.000000\n5.772841 9.998855 0.000000\n0.000000 0.000000 12.514233\nCs B H C O F\n6 6 6 18 6 54\ndirect\n0.666667 0.333333 0.564535 Cs\n0.333333 0.666667 0.064535 Cs\n0.333333 0.666667 0.435465 Cs\n0.666667 0.333333 0.935465 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.366350 0.033186 0.750000 B\n0.966814 0.333164 0.750000 B\n0.666836 0.633650 0.750000 B\n0.633650 0.966814 0.250000 B\n0.033186 0.666836 0.250000 B\n0.333164 0.366350 0.250000 B\n0.557994 0.067723 0.750000 H\n0.932277 0.490271 0.750000 H\n0.509729 0.442006 0.750000 H\n0.442006 0.932277 0.250000 H\n0.067723 0.509729 0.250000 H\n0.490271 0.557994 0.250000 H\n0.315350 0.939190 0.641624 C\n0.060810 0.376160 0.641624 C\n0.623840 0.684650 0.641624 C\n0.684650 0.060810 0.141624 C\n0.939190 0.623840 0.141624 C\n0.376160 0.315350 0.141624 C\n0.684650 0.060810 0.358376 C\n0.939190 0.623840 0.358376 C\n0.376160 0.315350 0.358376 C\n0.315350 0.939190 0.858376 C\n0.060810 0.376160 0.858376 C\n0.623840 0.684650 0.858376 C\n0.305220 0.134683 0.750000 C\n0.865317 0.170537 0.750000 C\n0.829463 0.694780 0.750000 C\n0.694780 0.865317 0.250000 C\n0.134683 0.829463 0.250000 C\n0.170537 0.305220 0.250000 C\n0.512415 0.119096 0.750000 O\n0.880904 0.393319 0.750000 O\n0.606681 0.487585 0.750000 O\n0.487585 0.880904 0.250000 O\n0.119096 0.606681 0.250000 O\n0.393319 0.512415 0.250000 O\n0.178616 0.859900 0.629516 F\n0.140100 0.318716 0.629516 F\n0.681284 0.821384 0.629516 F\n0.821384 0.140100 0.129516 F\n0.859900 0.681284 0.129516 F\n0.318716 0.178616 0.129516 F\n0.821384 0.140100 0.370484 F\n0.859900 0.681284 0.370484 F\n0.318716 0.178616 0.370484 F\n0.178616 0.859900 0.870484 F\n0.140100 0.318716 0.870484 F\n0.681284 0.821384 0.870484 F\n0.364986 0.851948 0.635014 F\n0.148052 0.513038 0.635014 F\n0.486962 0.635014 0.635014 F\n0.635014 0.148052 0.135014 F\n0.851948 0.486962 0.135014 F\n0.513038 0.364986 0.135014 F\n0.635014 0.148052 0.364986 F\n0.851948 0.486962 0.364986 F\n0.513038 0.364986 0.364986 F\n0.364986 0.851948 0.864986 F\n0.148052 0.513038 0.864986 F\n0.486962 0.635014 0.864986 F\n0.359050 0.014058 0.548529 F\n0.985942 0.344993 0.548529 F\n0.655007 0.640950 0.548529 F\n0.640950 0.985942 0.048529 F\n0.014058 0.655007 0.048529 F\n0.344993 0.359050 0.048529 F\n0.640950 0.985942 0.451471 F\n0.014058 0.655007 0.451471 F\n0.344993 0.359050 0.451471 F\n0.359050 0.014058 0.951471 F\n0.985942 0.344993 0.951471 F\n0.655007 0.640950 0.951471 F\n0.167097 0.072194 0.750000 F\n0.927806 0.094904 0.750000 F\n0.905096 0.832903 0.750000 F\n0.832903 0.927806 0.250000 F\n0.072194 0.905096 0.250000 F\n0.094904 0.167097 0.250000 F\n0.345306 0.219218 0.662242 F\n0.780782 0.126088 0.662242 F\n0.873912 0.654694 0.662242 F\n0.654694 0.780782 0.162242 F\n0.219218 0.873912 0.162242 F\n0.126088 0.345306 0.162242 F\n0.654694 0.780782 0.337758 F\n0.219218 0.873912 0.337758 F\n0.126088 0.345306 0.337758 F\n0.345306 0.219218 0.837758 F\n0.780782 0.126088 0.837758 F\n0.873912 0.654694 0.837758 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cs",
"B",
"H",
"C",
"O",
"F"
],
"chemical_system": "B-C-Cs-F-H-O",
"density": 2.5361148477831024,
"density_atomic": 0.06645032879869216,
"volume": 1444.688111187938,
"volume_molar": 9.062619958200306,
"formula_full": "Cs6 B6 H6 C18 O6 F54",
"formula_reduced": "CsBHC3OF9",
"formula_anonymous": "ABCDE3F9",
"energy": -551.0382626400001,
"energy_per_atom": -5.739981902500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.96826264,
"band_gap": 5.7833000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.614000Z",
"spacegroup": 176
},
{
"id": "mp-1104547",
"created_at": "2022-09-04T14:46:37.003269Z",
"structure_string": "Ho3 Ga9 Ru3\n1.0\n6.414601 0.000000 0.000000\n0.000000 6.414601 0.000000\n0.000000 0.000000 6.414601\nHo Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.500000 Ga\n0.211198 0.211198 0.788802 Ga\n0.211198 0.788802 0.211198 Ga\n0.788802 0.211198 0.211198 Ga\n0.788802 0.788802 0.788802 Ga\n0.788802 0.788802 0.211198 Ga\n0.788802 0.211198 0.788802 Ga\n0.211198 0.788802 0.788802 Ga\n0.211198 0.211198 0.211198 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ho-Ru",
"density": 8.96829326432778,
"density_atomic": 0.05683060980600127,
"volume": 263.94226722543476,
"volume_molar": 10.596649904967352,
"formula_full": "Ho3 Ga9 Ru3",
"formula_reduced": "HoGa3Ru",
"formula_anonymous": "ABC3",
"energy": -77.6172781,
"energy_per_atom": -5.174485206666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.6172781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.039000Z",
"spacegroup": 221
},
{
"id": "mp-6486",
"created_at": "2022-09-04T14:46:23.270291Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.471085 -6.012095 0.000000\n3.471085 6.012095 0.000000\n0.000000 0.000000 6.896127\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.606729 0.166667 Sr\n0.606729 0.000000 0.833333 Sr\n0.393271 0.393271 0.500000 Sr\n0.901709 0.901709 0.500000 B\n0.000000 0.098291 0.166667 B\n0.098291 0.000000 0.833333 B\n0.000000 0.596248 0.666667 P\n0.596248 0.000000 0.333333 P\n0.403752 0.403752 0.000000 P\n0.000000 0.043268 0.666667 O\n0.956732 0.956732 0.000000 O\n0.043268 0.000000 0.333333 O\n0.447329 0.586014 0.856094 O\n0.413986 0.861315 0.189427 O\n0.138685 0.552671 0.522760 O\n0.336093 0.187310 0.870988 O\n0.812690 0.148783 0.204322 O\n0.851217 0.663907 0.537655 O\n0.148783 0.812690 0.795678 O\n0.663907 0.851217 0.462345 O\n0.187310 0.336093 0.129012 O\n0.586014 0.447329 0.143906 O\n0.552671 0.138685 0.477240 O\n0.861315 0.413986 0.810573 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"B",
"P",
"O"
],
"chemical_system": "B-O-P-Sr",
"density": 3.6243017941106226,
"density_atomic": 0.08338441992058244,
"volume": 287.82355292341475,
"volume_molar": 7.222141457283805,
"formula_full": "Sr3 B3 P3 O15",
"formula_reduced": "SrBPO5",
"formula_anonymous": "ABCD5",
"energy": -190.49217304,
"energy_per_atom": -7.937173876666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.18717304,
"band_gap": 5.3874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.348000Z",
"spacegroup": 152
},
{
"id": "mp-557304",
"created_at": "2022-09-04T14:46:23.272022Z",
"structure_string": "Sr8 Si4 Cl8 O12\n1.0\n-5.647610 5.647610 4.835744\n5.647610 -5.647610 4.835744\n5.647610 5.647610 -4.835744\nSr Si Cl O\n8 4 8 12\ndirect\n0.519079 0.688667 0.667557 Sr\n0.311333 0.978890 0.830412 Sr\n0.688667 0.021110 0.169588 Sr\n0.021110 0.851522 0.332443 Sr\n0.851522 0.519079 0.830412 Sr\n0.148478 0.480921 0.169588 Sr\n0.480921 0.311333 0.332443 Sr\n0.978890 0.148478 0.667557 Sr\n0.317949 0.596543 0.914492 Si\n0.403457 0.317949 0.721406 Si\n0.596543 0.682051 0.278594 Si\n0.682051 0.403457 0.085508 Si\n0.744899 0.096393 0.841292 Cl\n0.201019 0.201019 0.000000 Cl\n0.903607 0.744899 0.648506 Cl\n0.798981 0.798981 0.000000 Cl\n0.096393 0.255101 0.351494 Cl\n0.250000 0.750000 0.500000 Cl\n0.255101 0.903607 0.158708 Cl\n0.750000 0.250000 0.500000 Cl\n0.335892 0.449686 0.785578 O\n0.890647 0.516451 0.115657 O\n0.400794 0.774991 0.884343 O\n0.664108 0.550314 0.214422 O\n0.225009 0.109353 0.625804 O\n0.109353 0.483549 0.884343 O\n0.774991 0.890647 0.374196 O\n0.483549 0.599206 0.374196 O\n0.516451 0.400794 0.625804 O\n0.550314 0.335892 0.886205 O\n0.449686 0.664108 0.113795 O\n0.599206 0.225009 0.115657 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Sr",
"density": 3.4691411119896043,
"density_atomic": 0.05186773559339572,
"volume": 616.9538660961813,
"volume_molar": 11.610571950179363,
"formula_full": "Sr8 Si4 Cl8 O12",
"formula_reduced": "Sr2SiCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -212.87926487,
"energy_per_atom": -6.6524770271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.72326487,
"band_gap": 5.1218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.818000Z",
"spacegroup": 87
},
{
"id": "mp-1104929",
"created_at": "2022-09-04T14:46:23.277961Z",
"structure_string": "Sc2 Fe8 Si4\n1.0\n6.881883 0.000000 0.000000\n0.000000 6.881883 0.000000\n0.000000 0.000000 3.767115\nSc Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.590388 0.147902 0.500000 Fe\n0.409612 0.852098 0.500000 Fe\n0.090388 0.352098 0.000000 Fe\n0.909612 0.647902 0.000000 Fe\n0.147902 0.590388 0.500000 Fe\n0.852098 0.409612 0.500000 Fe\n0.352098 0.090388 0.000000 Fe\n0.647902 0.909612 0.000000 Fe\n0.717338 0.717338 0.500000 Si\n0.282662 0.282662 0.500000 Si\n0.217338 0.782662 0.000000 Si\n0.782662 0.217338 0.000000 Si\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 6.040593304072953,
"density_atomic": 0.07847016896369967,
"volume": 178.41174786403744,
"volume_molar": 7.674433277677592,
"formula_full": "Sc2 Fe8 Si4",
"formula_reduced": "Sc(Fe2Si)2",
"formula_anonymous": "AB2C4",
"energy": -108.65014755,
"energy_per_atom": -7.760724825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.93414755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.633843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.767000Z",
"spacegroup": 136
},
{
"id": "mp-4104",
"created_at": "2022-09-04T14:46:23.293473Z",
"structure_string": "Ho2 P2 O8\n1.0\n-3.468558 3.468558 3.019796\n3.468558 -3.468558 3.019796\n3.468558 3.468558 -3.019796\nHo P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.839049 0.664229 0.825179 O\n0.263870 0.589049 0.674821 O\n0.914229 0.589049 0.325179 O\n0.839049 0.013870 0.174821 O\n0.986130 0.160951 0.825179 O\n0.410951 0.085771 0.674821 O\n0.410951 0.736130 0.325179 O\n0.335771 0.160951 0.174821 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"P",
"O"
],
"chemical_system": "Ho-O-P",
"density": 5.939537988640147,
"density_atomic": 0.082574457127182,
"volume": 145.323389550324,
"volume_molar": 7.292982563269702,
"formula_full": "Ho2 P2 O8",
"formula_reduced": "HoPO4",
"formula_anonymous": "ABC4",
"energy": -101.68241496,
"energy_per_atom": -8.47353458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.18641495999998,
"band_gap": 5.9209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.451000Z",
"spacegroup": 141
},
{
"id": "mp-570974",
"created_at": "2022-09-04T14:46:21.121300Z",
"structure_string": "Be16 Cl32\n1.0\n-5.582884 5.582884 9.070764\n5.582884 -5.582884 9.070764\n5.582884 5.582884 -9.070764\nBe Cl\n16 32\ndirect\n0.811106 0.012750 0.951419 Be\n0.061331 0.859687 0.048581 Be\n0.987250 0.938669 0.798356 Be\n0.762750 0.311331 0.701644 Be\n0.262750 0.561106 0.451419 Be\n0.438894 0.890313 0.701644 Be\n0.188669 0.737250 0.298356 Be\n0.561331 0.512750 0.201644 Be\n0.938894 0.237250 0.548581 Be\n0.109687 0.811331 0.548581 Be\n0.140313 0.188894 0.201644 Be\n0.311106 0.359687 0.798356 Be\n0.609687 0.061106 0.298356 Be\n0.688669 0.390313 0.451419 Be\n0.640313 0.438669 0.951419 Be\n0.487250 0.688894 0.048581 Be\n0.958733 0.875000 0.583733 Cl\n0.791267 0.375000 0.916267 Cl\n0.630813 0.630813 0.000000 Cl\n0.042870 0.797522 0.341072 Cl\n0.951798 0.206450 0.158928 Cl\n0.619187 0.119187 0.500000 Cl\n0.456450 0.701798 0.658928 Cl\n0.542870 0.201798 0.245348 Cl\n0.625000 0.041267 0.916267 Cl\n0.880813 0.380813 0.500000 Cl\n0.793550 0.952478 0.745348 Cl\n0.707130 0.452478 0.158928 Cl\n0.458733 0.875000 0.083733 Cl\n0.869187 0.869187 0.000000 Cl\n0.625000 0.541267 0.416267 Cl\n0.798202 0.043550 0.341072 Cl\n0.119187 0.619187 0.500000 Cl\n0.547522 0.706450 0.254652 Cl\n0.702478 0.457130 0.658928 Cl\n0.207130 0.048202 0.254652 Cl\n0.298202 0.957130 0.754652 Cl\n0.125000 0.708733 0.083733 Cl\n0.291267 0.375000 0.416267 Cl\n0.451798 0.292870 0.745348 Cl\n0.956450 0.297522 0.754652 Cl\n0.047522 0.792870 0.841072 Cl\n0.369187 0.369187 0.000000 Cl\n0.293550 0.548202 0.841072 Cl\n0.202478 0.543550 0.245348 Cl\n0.130813 0.130813 0.000000 Cl\n0.125000 0.208733 0.583733 Cl\n0.380813 0.880813 0.500000 Cl\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Be",
"Cl"
],
"chemical_system": "Be-Cl",
"density": 1.8775590662213806,
"density_atomic": 0.04244437762325504,
"volume": 1130.8918327430265,
"volume_molar": 14.18831208565184,
"formula_full": "Be16 Cl32",
"formula_reduced": "BeCl2",
"formula_anonymous": "AB2",
"energy": -206.74973539,
"energy_per_atom": -4.307286153958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.10173539,
"band_gap": 6.5139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.078000Z",
"spacegroup": 142
},
{
"id": "mp-569891",
"created_at": "2022-09-04T14:46:37.040081Z",
"structure_string": "Nb10 Ge6\n1.0\n-5.191601 5.191601 2.581934\n5.191601 -5.191601 2.581934\n5.191601 5.191601 -2.581934\nNb Ge\n10 6\ndirect\n0.069383 0.777600 0.846983 Nb\n0.777600 0.930617 0.708218 Nb\n0.930617 0.222400 0.153017 Nb\n0.430617 0.277600 0.708218 Nb\n0.500000 0.000000 0.500000 Nb\n0.277600 0.569383 0.846983 Nb\n0.722400 0.430617 0.153017 Nb\n0.222400 0.069383 0.291782 Nb\n0.569383 0.722400 0.291782 Nb\n0.000000 0.500000 0.500000 Nb\n0.321666 0.821666 0.143333 Ge\n0.678334 0.178334 0.856667 Ge\n0.821666 0.678334 0.500000 Ge\n0.178334 0.321666 0.500000 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.142230591984395,
"density_atomic": 0.0574794018359426,
"volume": 278.360586383051,
"volume_molar": 10.477041457717952,
"formula_full": "Nb10 Ge6",
"formula_reduced": "Nb5Ge3",
"formula_anonymous": "A3B5",
"energy": -131.93528323,
"energy_per_atom": -8.245955201875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.93528323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.528000Z",
"spacegroup": 140
},
{
"id": "mp-985697",
"created_at": "2022-09-04T14:46:23.265050Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n3.797845 -6.578061 0.000000\n3.797845 6.578061 0.000000\n0.000000 0.000000 6.595881\nBa Si N O\n3 6 2 12\ndirect\n0.333333 0.666667 0.101743 Ba\n0.666667 0.333333 0.898257 Ba\n0.000000 0.000000 0.000000 Ba\n0.407595 0.236212 0.390355 Si\n0.763788 0.171382 0.390355 Si\n0.828618 0.592405 0.390355 Si\n0.592405 0.763788 0.609645 Si\n0.236212 0.828618 0.609645 Si\n0.171382 0.407595 0.609645 Si\n0.333333 0.666667 0.562733 N\n0.666667 0.333333 0.437267 N\n0.638263 0.702042 0.827641 O\n0.297958 0.936221 0.827641 O\n0.063779 0.361737 0.827641 O\n0.361737 0.297958 0.172359 O\n0.702042 0.063779 0.172359 O\n0.936221 0.638263 0.172359 O\n0.696282 0.014738 0.588633 O\n0.985262 0.681544 0.588633 O\n0.318456 0.303718 0.588633 O\n0.303718 0.985262 0.411367 O\n0.014738 0.318456 0.411367 O\n0.681544 0.696282 0.411367 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ba",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si",
"density": 4.033412151055226,
"density_atomic": 0.06978946934407869,
"volume": 329.56261476361897,
"volume_molar": 8.629010675392033,
"formula_full": "Ba3 Si6 N2 O12",
"formula_reduced": "Ba3Si6(NO6)2",
"formula_anonymous": "A2B3C6D12",
"energy": -185.02381862000004,
"energy_per_atom": -8.04451385304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.05781862,
"band_gap": 4.6093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.356000Z",
"spacegroup": 147
},
{
"id": "mp-734411",
"created_at": "2022-09-04T14:46:19.336122Z",
"structure_string": "Co4 H36 N24 O24\n1.0\n6.914527 0.000000 0.000000\n0.000000 10.273614 0.000000\n0.000000 0.000000 11.751481\nCo H N O\n4 36 24 24\ndirect\n0.241253 0.683071 0.742189 Co\n0.741253 0.816929 0.257811 Co\n0.758747 0.183071 0.757811 Co\n0.258747 0.316929 0.242189 Co\n0.316824 0.851999 0.585545 H\n0.816824 0.648001 0.414455 H\n0.683176 0.351999 0.914455 H\n0.183176 0.148001 0.085545 H\n0.363541 0.914288 0.711123 H\n0.863541 0.585712 0.288877 H\n0.636459 0.414288 0.788877 H\n0.136459 0.085712 0.211123 H\n0.138500 0.905484 0.666310 H\n0.638500 0.594516 0.333690 H\n0.861500 0.405484 0.833690 H\n0.361500 0.094516 0.166310 H\n0.926104 0.789325 0.809935 H\n0.426104 0.710675 0.190065 H\n0.073896 0.289325 0.690065 H\n0.573896 0.210675 0.309935 H\n0.113613 0.840101 0.887390 H\n0.613613 0.659899 0.112610 H\n0.886387 0.340101 0.612610 H\n0.386387 0.159899 0.387390 H\n0.017450 0.694661 0.911438 H\n0.517450 0.805339 0.088562 H\n0.982550 0.194661 0.588562 H\n0.482550 0.305339 0.411438 H\n0.543483 0.681642 0.620049 H\n0.043483 0.818358 0.379951 H\n0.456517 0.181642 0.879951 H\n0.956517 0.318358 0.120049 H\n0.496382 0.531969 0.664158 H\n0.996382 0.968031 0.335842 H\n0.503618 0.031969 0.835842 H\n0.003618 0.468031 0.164158 H\n0.376285 0.594239 0.556463 H\n0.876285 0.905761 0.443537 H\n0.623715 0.094239 0.943537 H\n0.123715 0.405761 0.056463 H\n0.212461 0.513251 0.813687 N\n0.712461 0.986749 0.186313 N\n0.787539 0.013251 0.686313 N\n0.287539 0.486749 0.313687 N\n0.035726 0.639113 0.633759 N\n0.535726 0.860887 0.366241 N\n0.964274 0.139113 0.866241 N\n0.464274 0.360887 0.133759 N\n0.445801 0.722835 0.851701 N\n0.945801 0.777165 0.148299 N\n0.554199 0.222835 0.648299 N\n0.054199 0.277165 0.351701 N\n0.267676 0.856640 0.668129 N\n0.767676 0.643360 0.331871 N\n0.732324 0.356640 0.831871 N\n0.232324 0.143360 0.168129 N\n0.051883 0.760695 0.848624 N\n0.551883 0.739305 0.151376 N\n0.948117 0.260695 0.651376 N\n0.448117 0.239305 0.348624 N\n0.435125 0.616112 0.634431 N\n0.935125 0.883888 0.365569 N\n0.564875 0.116112 0.865569 N\n0.064875 0.383888 0.134431 N\n0.287824 0.414618 0.769774 O\n0.787824 0.085382 0.230226 O\n0.712176 0.914618 0.730226 O\n0.212176 0.585382 0.269774 O\n0.112129 0.501921 0.901690 O\n0.612129 0.998079 0.098310 O\n0.887871 0.001921 0.598310 O\n0.387871 0.498079 0.401690 O\n0.049368 0.680810 0.533884 O\n0.549368 0.819190 0.466116 O\n0.950632 0.180810 0.966116 O\n0.450632 0.319190 0.033884 O\n0.894675 0.570654 0.662365 O\n0.394675 0.929346 0.337635 O\n0.105325 0.070654 0.837635 O\n0.605325 0.429346 0.162365 O\n0.434498 0.826324 0.907455 O\n0.934498 0.673676 0.092545 O\n0.565502 0.326324 0.592545 O\n0.065502 0.173676 0.407455 O\n0.582402 0.645544 0.866755 O\n0.082402 0.854456 0.133245 O\n0.417598 0.145544 0.633245 O\n0.917598 0.354456 0.366755 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Co",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O",
"density": 1.9735797704378653,
"density_atomic": 0.10541546970522975,
"volume": 834.792087404931,
"volume_molar": 5.7127675632803605,
"formula_full": "Co4 H36 N24 O24",
"formula_reduced": "CoH9(NO)6",
"formula_anonymous": "AB6C6D9",
"energy": -522.50296424,
"energy_per_atom": -5.937533684545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.46296424,
"band_gap": 2.4941,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.910000Z",
"spacegroup": 19
},
{
"id": "mp-568820",
"created_at": "2022-09-04T14:46:23.292665Z",
"structure_string": "Pu4 Co34\n1.0\n4.144725 -7.178875 0.000000\n4.144725 7.178875 0.000000\n0.000000 0.000000 8.081326\nPu Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Pu\n0.000000 0.000000 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n0.329613 0.374045 0.250000 Co\n0.500000 0.000000 0.000000 Co\n0.625955 0.955568 0.250000 Co\n0.670387 0.625955 0.750000 Co\n0.832341 0.167659 0.476978 Co\n0.335319 0.167659 0.476978 Co\n0.167659 0.335319 0.523022 Co\n0.374045 0.329613 0.750000 Co\n0.333333 0.666667 0.395297 Co\n0.666667 0.333333 0.895297 Co\n0.955568 0.625955 0.750000 Co\n0.664681 0.832341 0.976978 Co\n0.374045 0.044432 0.750000 Co\n0.832341 0.167659 0.023022 Co\n0.167659 0.335319 0.976978 Co\n0.832341 0.664681 0.476978 Co\n0.044432 0.374045 0.250000 Co\n0.832341 0.664681 0.023022 Co\n0.666667 0.333333 0.604703 Co\n0.664681 0.832341 0.523022 Co\n0.500000 0.500000 0.000000 Co\n0.333333 0.666667 0.104703 Co\n0.167659 0.832341 0.523022 Co\n0.000000 0.500000 0.000000 Co\n0.670387 0.044432 0.750000 Co\n0.335319 0.167659 0.023022 Co\n0.625955 0.670387 0.250000 Co\n0.167659 0.832341 0.976978 Co\n0.044432 0.670387 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.955568 0.329613 0.750000 Co\n0.329613 0.955568 0.250000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Pu",
"Co"
],
"chemical_system": "Co-Pu",
"density": 10.288713571498878,
"density_atomic": 0.07901669531414428,
"volume": 480.911025814539,
"volume_molar": 7.621352343397757,
"formula_full": "Pu4 Co34",
"formula_reduced": "Pu2Co17",
"formula_anonymous": "A2B17",
"energy": -288.36587052,
"energy_per_atom": -7.58857554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.36587052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7437404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.302000Z",
"spacegroup": 194
},
{
"id": "mp-12762",
"created_at": "2022-09-04T14:46:59.864683Z",
"structure_string": "Pr1 B6\n1.0\n4.145236 0.000000 0.000000\n0.000000 4.145236 0.000000\n0.000000 0.000000 4.145236\nPr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.800034 0.500000 0.500000 B\n0.199966 0.500000 0.500000 B\n0.500000 0.500000 0.800034 B\n0.500000 0.500000 0.199966 B\n0.500000 0.199966 0.500000 B\n0.500000 0.800034 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Pr",
"B"
],
"chemical_system": "B-Pr",
"density": 4.797235899327342,
"density_atomic": 0.0982766301626115,
"volume": 71.2275134832929,
"volume_molar": 6.127744459731253,
"formula_full": "Pr1 B6",
"formula_reduced": "PrB6",
"formula_anonymous": "AB6",
"energy": -48.23991338,
"energy_per_atom": -6.891416197142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.23991338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.614000Z",
"spacegroup": 221
}
]
}