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=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12180",
"results": [
{
"id": "mp-1044687",
"created_at": "2022-09-04T14:45:55.023504Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.101655 -2.977993 0.000000\n5.101655 2.977993 0.000000\n3.363309 0.000000 4.856283\nMg Cu O\n2 4 8\ndirect\n0.011551 0.011551 0.011551 Mg\n0.625248 0.625248 0.625248 Mg\n0.244400 0.244400 0.244400 Cu\n0.626139 0.122874 0.626139 Cu\n0.626139 0.626139 0.122874 Cu\n0.122874 0.626139 0.626139 Cu\n0.836480 0.376770 0.376770 O\n0.376770 0.376770 0.836480 O\n0.376770 0.836480 0.376770 O\n0.375257 0.375257 0.375257 O\n0.873563 0.873563 0.873563 O\n0.868358 0.418097 0.868358 O\n0.868358 0.868358 0.418097 O\n0.418097 0.868358 0.868358 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.847805228303553,
"density_atomic": 0.0948766395740551,
"volume": 147.5600322993357,
"volume_molar": 6.3473377504053285,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.25152501,
"energy_per_atom": -5.660823215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.75552501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0285372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.052000Z",
"spacegroup": 160
},
{
"id": "mp-569116",
"created_at": "2022-09-04T14:45:33.807759Z",
"structure_string": "Sc8 B24 Rh4\n1.0\n3.465928 0.000000 0.000000\n0.000000 8.929343 0.000000\n0.000000 0.000000 11.198488\nSc B Rh\n8 24 4\ndirect\n0.000000 0.944727 0.373332 Sc\n0.000000 0.055273 0.626668 Sc\n0.000000 0.555273 0.873332 Sc\n0.000000 0.181195 0.914335 Sc\n0.000000 0.818805 0.085665 Sc\n0.000000 0.681195 0.585665 Sc\n0.000000 0.318805 0.414335 Sc\n0.000000 0.444727 0.126668 Sc\n0.500000 0.368173 0.819038 B\n0.500000 0.980479 0.212893 B\n0.500000 0.554646 0.436703 B\n0.500000 0.296898 0.238157 B\n0.500000 0.203102 0.738157 B\n0.500000 0.102426 0.472370 B\n0.500000 0.796898 0.261843 B\n0.500000 0.445354 0.563297 B\n0.500000 0.246875 0.578027 B\n0.500000 0.480479 0.287107 B\n0.500000 0.703102 0.761843 B\n0.500000 0.753125 0.421973 B\n0.500000 0.519521 0.712893 B\n0.500000 0.897574 0.527630 B\n0.500000 0.054646 0.063297 B\n0.500000 0.602426 0.027630 B\n0.500000 0.746875 0.921973 B\n0.500000 0.019521 0.787107 B\n0.500000 0.397574 0.972370 B\n0.500000 0.945354 0.936703 B\n0.500000 0.631827 0.180962 B\n0.500000 0.253125 0.078027 B\n0.500000 0.868173 0.680962 B\n0.500000 0.131827 0.319038 B\n0.000000 0.141226 0.179947 Rh\n0.000000 0.358774 0.679947 Rh\n0.000000 0.858774 0.820053 Rh\n0.000000 0.641226 0.320053 Rh\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"B",
"Rh"
],
"chemical_system": "B-Rh-Sc",
"density": 4.938521759023951,
"density_atomic": 0.10387333357473466,
"volume": 346.5759570919977,
"volume_molar": 5.797581104554805,
"formula_full": "Sc8 B24 Rh4",
"formula_reduced": "Sc2B6Rh",
"formula_anonymous": "AB2C6",
"energy": -266.51104696,
"energy_per_atom": -7.403084637777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.51104696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.936000Z",
"spacegroup": 55
},
{
"id": "mp-1207550",
"created_at": "2022-09-04T14:45:54.988384Z",
"structure_string": "Yb4 Mg4 Ag4\n1.0\n4.438082 0.000000 0.000000\n0.000000 7.554586 0.000000\n0.000000 0.000000 8.833132\nYb Mg Ag\n4 4 4\ndirect\n0.250000 0.533984 0.176141 Yb\n0.750000 0.466016 0.823859 Yb\n0.750000 0.966016 0.676141 Yb\n0.250000 0.033984 0.323859 Yb\n0.250000 0.638449 0.560269 Mg\n0.750000 0.361551 0.439731 Mg\n0.750000 0.861551 0.060269 Mg\n0.250000 0.138449 0.939731 Mg\n0.250000 0.764777 0.871048 Ag\n0.750000 0.235223 0.128952 Ag\n0.750000 0.735223 0.371048 Ag\n0.250000 0.264777 0.628952 Ag\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Yb",
"density": 6.845287433958583,
"density_atomic": 0.04051916937164284,
"volume": 296.1561203275343,
"volume_molar": 14.862448696232576,
"formula_full": "Yb4 Mg4 Ag4",
"formula_reduced": "YbMgAg",
"formula_anonymous": "ABC",
"energy": -27.77195571,
"energy_per_atom": -2.3143296425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.77195571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.866000Z",
"spacegroup": 62
},
{
"id": "mp-1183656",
"created_at": "2022-09-04T14:45:54.989414Z",
"structure_string": "Cd2 H2\n1.0\n1.530265 -2.650497 0.000000\n1.530265 2.650497 0.000000\n0.000000 0.000000 7.240115\nCd H\n2 2\ndirect\n0.666667 0.333333 0.552068 Cd\n0.333333 0.666667 0.052068 Cd\n0.666667 0.333333 0.822930 H\n0.333333 0.666667 0.322930 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"H"
],
"chemical_system": "Cd-H",
"density": 6.413502300551498,
"density_atomic": 0.06810681466755418,
"volume": 58.7312740953305,
"volume_molar": 8.842199990405549,
"formula_full": "Cd2 H2",
"formula_reduced": "CdH",
"formula_anonymous": "AB",
"energy": -7.1227793,
"energy_per_atom": -1.780694825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.7647793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.162000Z",
"spacegroup": 186
},
{
"id": "mp-1222965",
"created_at": "2022-09-04T14:45:29.078438Z",
"structure_string": "La1 Y1 In6\n1.0\n4.753296 0.000000 0.000000\n0.000000 4.753296 0.000000\n0.000000 0.000000 9.380392\nLa Y In\n1 1 6\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.255676 In\n0.500000 0.000000 0.744324 In\n0.000000 0.500000 0.255676 In\n0.000000 0.500000 0.744324 In\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Y",
"In"
],
"chemical_system": "In-La-Y",
"density": 7.182485775433723,
"density_atomic": 0.03774672523433434,
"volume": 211.93891523928062,
"volume_molar": 15.954074751158213,
"formula_full": "La1 Y1 In6",
"formula_reduced": "LaYIn6",
"formula_anonymous": "ABC6",
"energy": -31.49694876,
"energy_per_atom": -3.937118595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.49694876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.861000Z",
"spacegroup": 123
},
{
"id": "mp-1184303",
"created_at": "2022-09-04T14:45:55.095012Z",
"structure_string": "Er1 Lu1 Pd2\n1.0\n0.000000 3.454437 3.454437\n3.454437 0.000000 3.454437\n3.454437 3.454437 0.000000\nEr Lu Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Lu",
"Pd"
],
"chemical_system": "Er-Lu-Pd",
"density": 11.179744995839389,
"density_atomic": 0.04851747219185959,
"volume": 82.44452604996046,
"volume_molar": 12.412313519108718,
"formula_full": "Er1 Lu1 Pd2",
"formula_reduced": "ErLuPd2",
"formula_anonymous": "ABC2",
"energy": -23.24789199,
"energy_per_atom": -5.8119729975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.24789199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0428387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.325000Z",
"spacegroup": 225
},
{
"id": "mp-1216607",
"created_at": "2022-09-04T14:45:55.119636Z",
"structure_string": "Tm2 Ge2 Pd2\n1.0\n2.180187 5.182974 0.000000\n-2.180187 5.182974 0.000000\n0.000000 4.608096 5.163263\nTm Ge Pd\n2 2 2\ndirect\n0.543049 0.543049 0.217375 Tm\n0.456951 0.456951 0.782625 Tm\n0.840367 0.840367 0.211418 Ge\n0.159633 0.159633 0.788582 Ge\n0.177511 0.177511 0.371184 Pd\n0.822489 0.822489 0.628816 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Tm",
"density": 9.904306975476752,
"density_atomic": 0.05141907167695371,
"volume": 116.68822101059499,
"volume_molar": 11.711881532663208,
"formula_full": "Tm2 Ge2 Pd2",
"formula_reduced": "TmGePd",
"formula_anonymous": "ABC",
"energy": -33.99131448,
"energy_per_atom": -5.66521908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.99131448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.510000Z",
"spacegroup": 12
},
{
"id": "mp-657",
"created_at": "2022-09-04T14:45:55.141726Z",
"structure_string": "Yb2 Zn4\n1.0\n-2.275264 3.619197 3.753917\n2.275264 -3.619197 3.753917\n2.275264 3.619197 -3.753917\nYb Zn\n2 4\ndirect\n0.700544 0.450544 0.250000 Yb\n0.299456 0.549456 0.750000 Yb\n0.724223 0.164179 0.560044 Zn\n0.275777 0.835821 0.439956 Zn\n0.104135 0.164179 0.939956 Zn\n0.895865 0.835821 0.060044 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Zn"
],
"chemical_system": "Yb-Zn",
"density": 8.161332883473122,
"density_atomic": 0.04852466819745725,
"volume": 123.64844980669866,
"volume_molar": 12.410472824862236,
"formula_full": "Yb2 Zn4",
"formula_reduced": "YbZn2",
"formula_anonymous": "AB2",
"energy": -10.25902932,
"energy_per_atom": -1.70983822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.25902932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.707000Z",
"spacegroup": 74
},
{
"id": "mp-6583",
"created_at": "2022-09-04T14:45:28.638767Z",
"structure_string": "Ba2 Er1 Cu4 O8\n1.0\n1.945602 -13.731983 0.000000\n1.945602 13.731983 0.000000\n0.000000 0.000000 3.873464\nBa Er Cu O\n2 1 4 8\ndirect\n0.635405 0.364595 0.500000 Ba\n0.364595 0.635405 0.500000 Ba\n0.500000 0.500000 0.500000 Er\n0.060575 0.939425 0.000000 Cu\n0.939425 0.060575 0.000000 Cu\n0.212562 0.787438 0.000000 Cu\n0.787438 0.212562 0.000000 Cu\n0.718462 0.281538 0.000000 O\n0.281538 0.718462 0.000000 O\n0.551112 0.448888 0.000000 O\n0.448888 0.551112 0.000000 O\n0.051207 0.948793 0.500000 O\n0.948793 0.051207 0.500000 O\n0.145179 0.854821 0.000000 O\n0.854821 0.145179 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Er-O",
"density": 6.611623585695933,
"density_atomic": 0.07247270614675719,
"volume": 206.9744707700718,
"volume_molar": 8.309529311359187,
"formula_full": "Ba2 Er1 Cu4 O8",
"formula_reduced": "Ba2Er(CuO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -95.34145691,
"energy_per_atom": -6.356097127333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.84545691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0486496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.787000Z",
"spacegroup": 65
},
{
"id": "mp-972084",
"created_at": "2022-09-04T14:45:55.413408Z",
"structure_string": "Tb1 Mn12\n1.0\n-4.172885 4.172885 2.319019\n4.172885 -4.172885 2.319019\n4.172885 4.172885 -2.319019\nTb Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.499999 0.500000 Mn\n0.000001 0.000001 0.500000 Mn\n0.500000 0.999999 0.000000 Mn\n0.999999 0.500000 0.000000 Mn\n0.000000 0.361369 0.361369 Mn\n0.000000 0.638633 0.638633 Mn\n0.638633 0.000000 0.638633 Mn\n0.361369 0.000000 0.361369 Mn\n0.500001 0.271245 0.771246 Mn\n0.500000 0.728755 0.228754 Mn\n0.728755 0.500000 0.228754 Mn\n0.271245 0.500001 0.771246 Mn\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Tb",
"Mn"
],
"chemical_system": "Mn-Tb",
"density": 8.411274944126646,
"density_atomic": 0.08048338275090115,
"volume": 161.52402590029607,
"volume_molar": 7.482464769949758,
"formula_full": "Tb1 Mn12",
"formula_reduced": "TbMn12",
"formula_anonymous": "AB12",
"energy": -114.46601640999998,
"energy_per_atom": -8.805078185384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.46601640999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8904088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.456000Z",
"spacegroup": 139
},
{
"id": "mp-1217649",
"created_at": "2022-09-04T14:45:28.674329Z",
"structure_string": "Tb6 Fe2 Si12\n1.0\n0.000000 0.000000 4.000194\n4.022904 0.000000 0.000000\n2.011452 23.724475 0.000000\nTb Fe Si\n6 2 12\ndirect\n0.250000 0.963528 0.072943 Tb\n0.250000 0.297589 0.404824 Tb\n0.250000 0.630130 0.739741 Tb\n0.750000 0.370069 0.259861 Tb\n0.750000 0.702463 0.595072 Tb\n0.750000 0.038808 0.922386 Tb\n0.250000 0.417359 0.165284 Fe\n0.250000 0.750151 0.499698 Fe\n0.250000 0.846261 0.307478 Si\n0.250000 0.179538 0.640924 Si\n0.250000 0.514927 0.970146 Si\n0.750000 0.487013 0.025973 Si\n0.750000 0.819179 0.361644 Si\n0.750000 0.150806 0.698388 Si\n0.250000 0.897127 0.205746 Si\n0.250000 0.230291 0.539419 Si\n0.250000 0.564390 0.871220 Si\n0.750000 0.436198 0.127603 Si\n0.750000 0.768930 0.462138 Si\n0.750000 0.101912 0.796177 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 6.09905876934954,
"density_atomic": 0.052385689192000005,
"volume": 381.7836571109628,
"volume_molar": 11.495774614948964,
"formula_full": "Tb6 Fe2 Si12",
"formula_reduced": "Tb3FeSi6",
"formula_anonymous": "AB3C6",
"energy": -118.93206167,
"energy_per_atom": -5.946603083499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.78406167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1576065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.305000Z",
"spacegroup": 38
},
{
"id": "mp-568625",
"created_at": "2022-09-04T14:45:55.477689Z",
"structure_string": "La3 Si4 Pd4\n1.0\n-2.121510 2.152654 12.400336\n2.121510 -2.152654 12.400336\n2.121510 2.152654 -12.400336\nLa Si Pd\n3 4 4\ndirect\n0.648379 0.648379 0.000000 La\n0.351621 0.351621 0.000000 La\n0.000000 0.500000 0.500000 La\n0.198875 0.198875 0.000000 Si\n0.549118 0.049118 0.500000 Si\n0.450882 0.950882 0.500000 Si\n0.801125 0.801125 0.000000 Si\n0.752491 0.252491 0.500000 Pd\n0.902997 0.902997 0.000000 Pd\n0.097003 0.097003 0.000000 Pd\n0.247509 0.747509 0.500000 Pd\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Si",
"Pd"
],
"chemical_system": "La-Pd-Si",
"density": 6.9987540922140115,
"density_atomic": 0.048560139664596165,
"volume": 226.5232364646552,
"volume_molar": 12.40140741273562,
"formula_full": "La3 Si4 Pd4",
"formula_reduced": "La3(SiPd)4",
"formula_anonymous": "A3B4C4",
"energy": -67.25607466999999,
"energy_per_atom": -6.114188606363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.54007467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.987000Z",
"spacegroup": 71
}
]
}