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=11538",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11536",
"results": [
{
"id": "mp-1185844",
"created_at": "2022-09-04T14:46:04.784483Z",
"structure_string": "Mg2 Au4\n1.0\n2.499114 -4.433609 0.000000\n2.499114 4.433609 0.000000\n0.000000 0.000000 4.927168\nMg Au\n2 4\ndirect\n0.791751 0.791751 0.750000 Mg\n0.208249 0.208249 0.250000 Mg\n0.541201 0.863790 0.250000 Au\n0.136210 0.458799 0.750000 Au\n0.458799 0.136210 0.750000 Au\n0.863790 0.541201 0.250000 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 12.721311933994793,
"density_atomic": 0.05495161071001547,
"volume": 109.18697236487813,
"volume_molar": 10.958988612325438,
"formula_full": "Mg2 Au4",
"formula_reduced": "MgAu2",
"formula_anonymous": "AB2",
"energy": -19.11762429,
"energy_per_atom": -3.1862707149999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.11762429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.473000Z",
"spacegroup": 63
},
{
"id": "mp-1018057",
"created_at": "2022-09-04T14:46:12.741060Z",
"structure_string": "Hf2 Be2\n1.0\n1.669253 -5.015950 0.000000\n1.669253 5.015950 0.000000\n0.000000 0.000000 3.738806\nHf Be\n2 2\ndirect\n0.850207 0.149793 0.750000 Hf\n0.149793 0.850207 0.250000 Hf\n0.561671 0.438329 0.750000 Be\n0.438329 0.561671 0.250000 Be\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Be"
],
"chemical_system": "Be-Hf",
"density": 9.945969621839252,
"density_atomic": 0.06388835419323145,
"volume": 62.609219638088184,
"volume_molar": 9.426038338358083,
"formula_full": "Hf2 Be2",
"formula_reduced": "HfBe",
"formula_anonymous": "AB",
"energy": -27.70741369,
"energy_per_atom": -6.9268534225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.70741369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.966000Z",
"spacegroup": 63
},
{
"id": "mp-2355",
"created_at": "2022-09-04T14:46:17.978060Z",
"structure_string": "Mo2 N2\n1.0\n1.699641 -2.943864 0.000000\n1.699641 2.943864 0.000000\n0.000000 0.000000 4.929270\nMo N\n2 2\ndirect\n0.000000 0.000000 0.748009 Mo\n0.000000 0.000000 0.251991 Mo\n0.333333 0.666667 0.000000 N\n0.666667 0.333333 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 7.402420423371611,
"density_atomic": 0.08109096092860993,
"volume": 49.327322727393515,
"volume_molar": 7.426402019457771,
"formula_full": "Mo2 N2",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -33.10936137,
"energy_per_atom": -8.2773403425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.38736137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.470000Z",
"spacegroup": 191
},
{
"id": "mp-1187157",
"created_at": "2022-09-04T14:46:18.001242Z",
"structure_string": "Sr2 Cl6\n1.0\n3.169923 -5.490468 0.000000\n3.169923 5.490468 0.000000\n0.000000 0.000000 5.721023\nSr Cl\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.173038 0.346077 0.250000 Cl\n0.653923 0.826962 0.250000 Cl\n0.173038 0.826962 0.250000 Cl\n0.826962 0.653923 0.750000 Cl\n0.346077 0.173038 0.750000 Cl\n0.826962 0.173038 0.750000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Cl"
],
"chemical_system": "Cl-Sr",
"density": 3.2349832934639213,
"density_atomic": 0.0401724408440512,
"volume": 199.1414968051326,
"volume_molar": 14.990726561469984,
"formula_full": "Sr2 Cl6",
"formula_reduced": "SrCl3",
"formula_anonymous": "AB3",
"energy": -30.30986327,
"energy_per_atom": -3.78873290875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.62586327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0100694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.351000Z",
"spacegroup": 194
},
{
"id": "mp-800159",
"created_at": "2022-09-04T14:46:17.796090Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.234268 0.000000 0.000000\n-0.854576 5.151958 0.000000\n-1.842967 -2.803624 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.381613 0.091869 0.414534 Li\n0.831077 0.716983 0.781884 Li\n0.500000 0.500000 0.500000 Li\n0.168923 0.283017 0.218116 Li\n0.618387 0.908131 0.585466 Li\n0.000000 0.500000 0.000000 Mn\n0.903369 0.100761 0.897118 Mn\n0.096631 0.899239 0.102882 Mn\n0.726609 0.321310 0.687915 Fe\n0.273391 0.678690 0.312085 Fe\n0.361230 0.374375 0.856502 O\n0.405145 0.797069 0.959154 O\n0.034783 0.213488 0.550316 O\n0.774763 0.013553 0.228153 O\n0.125972 0.556842 0.665285 O\n0.874028 0.443158 0.334715 O\n0.225237 0.986447 0.771847 O\n0.965217 0.786512 0.449684 O\n0.594855 0.202931 0.040846 O\n0.638770 0.625625 0.143498 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.110184058706699,
"density_atomic": 0.10505917775608029,
"volume": 190.36889900694567,
"volume_molar": 5.732141530730257,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -77.54085237,
"energy_per_atom": -3.8770426185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.15485237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8140608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.124000Z",
"spacegroup": 2
},
{
"id": "mp-1186068",
"created_at": "2022-09-04T14:46:17.797532Z",
"structure_string": "Na3 Sc1\n1.0\n5.035893 0.000000 0.000000\n0.000000 5.035893 0.000000\n0.000000 0.000000 5.035893\nNa Sc\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Sc"
],
"chemical_system": "Na-Sc",
"density": 1.481287954111223,
"density_atomic": 0.03132063148567525,
"volume": 127.71134585295424,
"volume_molar": 19.22739253438832,
"formula_full": "Na3 Sc1",
"formula_reduced": "Na3Sc",
"formula_anonymous": "AB3",
"energy": -8.592934,
"energy_per_atom": -2.1482335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.592934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.76146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.470000Z",
"spacegroup": 221
},
{
"id": "mp-631532",
"created_at": "2022-09-04T14:46:04.770179Z",
"structure_string": "Ba1 Be2 Te1\n1.0\n0.000000 3.625520 3.625520\n3.625520 0.000000 3.625520\n3.625520 3.625520 0.000000\nBa Be Te\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Be",
"Te"
],
"chemical_system": "Ba-Be-Te",
"density": 4.9296941783437065,
"density_atomic": 0.04196807795702677,
"volume": 95.3105358814812,
"volume_molar": 14.349336574732762,
"formula_full": "Ba1 Be2 Te1",
"formula_reduced": "BaBe2Te",
"formula_anonymous": "ABC2",
"energy": -10.87397733,
"energy_per_atom": -2.7184943325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.45197733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.677000Z",
"spacegroup": 225
},
{
"id": "mp-20984",
"created_at": "2022-09-04T14:46:11.642012Z",
"structure_string": "Ce3 In1\n1.0\n4.814982 0.000000 0.000000\n0.000000 4.814982 0.000000\n0.000000 0.000000 4.814982\nCe In\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"In"
],
"chemical_system": "Ce-In",
"density": 7.960743077425249,
"density_atomic": 0.035832407427241426,
"volume": 111.63079143153016,
"volume_molar": 16.806408478771914,
"formula_full": "Ce3 In1",
"formula_reduced": "Ce3In",
"formula_anonymous": "AB3",
"energy": -21.36505706,
"energy_per_atom": -5.341264265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.36505706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5377915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.984000Z",
"spacegroup": 221
},
{
"id": "mp-1183376",
"created_at": "2022-09-04T14:46:17.805970Z",
"structure_string": "Ba6 Ac2\n1.0\n4.364217 -7.559045 0.000000\n4.364217 7.559045 0.000000\n0.000000 0.000000 6.935610\nBa Ac\n6 2\ndirect\n0.170666 0.341332 0.250000 Ba\n0.658668 0.829334 0.250000 Ba\n0.170666 0.829334 0.250000 Ba\n0.829334 0.658668 0.750000 Ba\n0.341332 0.170666 0.750000 Ba\n0.829334 0.170666 0.750000 Ba\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Ac"
],
"chemical_system": "Ac-Ba",
"density": 4.637448616175158,
"density_atomic": 0.017482440537997287,
"volume": 457.60201401013575,
"volume_molar": 34.44679675535662,
"formula_full": "Ba6 Ac2",
"formula_reduced": "Ba3Ac",
"formula_anonymous": "AB3",
"energy": -18.90180902,
"energy_per_atom": -2.3627261275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.90180902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3262357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.804000Z",
"spacegroup": 194
},
{
"id": "mp-1102236",
"created_at": "2022-09-04T14:46:17.809623Z",
"structure_string": "Tm4 Fe8\n1.0\n5.092853 0.000000 0.000000\n-2.546427 4.410540 0.000000\n0.000000 0.000000 8.274256\nTm Fe\n4 8\ndirect\n0.333333 0.666667 0.437799 Tm\n0.666667 0.333333 0.562201 Tm\n0.666667 0.333333 0.937799 Tm\n0.333333 0.666667 0.062201 Tm\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.833910 0.166090 0.250000 Fe\n0.833910 0.667821 0.250000 Fe\n0.332179 0.166090 0.250000 Fe\n0.166090 0.833910 0.750000 Fe\n0.166090 0.332179 0.750000 Fe\n0.667821 0.833910 0.750000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 10.028878386991996,
"density_atomic": 0.06456533169279183,
"volume": 185.85825682886872,
"volume_molar": 9.327204866930655,
"formula_full": "Tm4 Fe8",
"formula_reduced": "TmFe2",
"formula_anonymous": "AB2",
"energy": -87.08573445,
"energy_per_atom": -7.2571445375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.08573445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8283102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.303000Z",
"spacegroup": 194
},
{
"id": "mp-1209200",
"created_at": "2022-09-04T14:46:17.813764Z",
"structure_string": "Re4 H8 N4 O8\n1.0\n6.173353 0.000000 0.000000\n0.000000 6.173353 0.000000\n-3.086677 -3.086677 6.875827\nRe H N O\n4 8 4 8\ndirect\n0.125000 0.375000 0.250000 Re\n0.125000 0.875000 0.250000 Re\n0.125000 0.875000 0.750000 Re\n0.625000 0.875000 0.750000 Re\n0.647721 0.738984 0.144636 H\n0.496915 0.405651 0.144636 H\n0.655651 0.397721 0.644636 H\n0.602279 0.011016 0.355364 H\n0.988984 0.246915 0.644636 H\n0.753085 0.344349 0.355364 H\n0.594349 0.352279 0.855364 H\n0.261016 0.503085 0.855364 H\n0.625000 0.875000 0.250000 N\n0.625000 0.375000 0.250000 N\n0.625000 0.375000 0.750000 N\n0.125000 0.375000 0.750000 N\n0.337450 0.156884 0.307675 O\n0.970225 0.150791 0.307675 O\n0.400791 0.087450 0.807675 O\n0.912550 0.593116 0.192325 O\n0.406884 0.720225 0.807675 O\n0.279775 0.599209 0.192325 O\n0.849209 0.662550 0.692325 O\n0.843116 0.029775 0.692325 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Re",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Re",
"density": 5.9371967369986525,
"density_atomic": 0.09158916049978562,
"volume": 262.0397421380031,
"volume_molar": 6.575167549454823,
"formula_full": "Re4 H8 N4 O8",
"formula_reduced": "ReH2NO2",
"formula_anonymous": "ABC2D2",
"energy": -147.48633732,
"energy_per_atom": -6.145264054999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.54633732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.497000Z",
"spacegroup": 88
},
{
"id": "mp-1215978",
"created_at": "2022-09-04T14:46:17.818574Z",
"structure_string": "Y1 U1 Cr4 Si4\n1.0\n3.879800 0.000000 0.000000\n0.000000 3.879800 0.000000\n0.000000 0.000000 10.485233\nY U Cr Si\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.244591 Cr\n0.500000 0.000000 0.755409 Cr\n0.500000 0.000000 0.244591 Cr\n0.000000 0.500000 0.755409 Cr\n0.500000 0.500000 0.112916 Si\n0.000000 0.000000 0.618286 Si\n0.000000 0.000000 0.381714 Si\n0.500000 0.500000 0.887084 Si\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Y",
"U",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-U-Y",
"density": 6.809761183677448,
"density_atomic": 0.06335825929098197,
"volume": 157.8326190129933,
"volume_molar": 9.50490248215698,
"formula_full": "Y1 U1 Cr4 Si4",
"formula_reduced": "YU(CrSi)4",
"formula_anonymous": "ABC4D4",
"energy": -80.89712804,
"energy_per_atom": -8.089712804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18112804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2715022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.692000Z",
"spacegroup": 123
}
]
}