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=11531",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11529",
"results": [
{
"id": "mp-1183359",
"created_at": "2022-09-04T14:43:17.164728Z",
"structure_string": "Ba6 Er2\n1.0\n4.209980 -7.291899 0.000000\n4.209980 7.291899 0.000000\n0.000000 0.000000 6.727198\nBa Er\n6 2\ndirect\n0.172190 0.344381 0.250000 Ba\n0.655619 0.827810 0.250000 Ba\n0.172190 0.827810 0.250000 Ba\n0.827810 0.655619 0.750000 Ba\n0.344381 0.172190 0.750000 Ba\n0.827810 0.172190 0.750000 Ba\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Er"
],
"chemical_system": "Ba-Er",
"density": 4.657498832292063,
"density_atomic": 0.019368906544638673,
"volume": 413.033125105062,
"volume_molar": 31.091795224067166,
"formula_full": "Ba6 Er2",
"formula_reduced": "Ba3Er",
"formula_anonymous": "AB3",
"energy": -18.77904236,
"energy_per_atom": -2.347380295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.77904236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2895291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.672000Z",
"spacegroup": 194
},
{
"id": "mp-1226724",
"created_at": "2022-09-04T14:43:17.160099Z",
"structure_string": "Cd1 Sb1\n1.0\n3.108627 0.000000 0.000000\n0.000000 3.239193 0.000000\n0.000000 0.000000 5.474133\nCd Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Sb"
],
"chemical_system": "Cd-Sb",
"density": 7.054421793456101,
"density_atomic": 0.036283503111218224,
"volume": 55.12146922168701,
"volume_molar": 16.597462327550343,
"formula_full": "Cd1 Sb1",
"formula_reduced": "CdSb",
"formula_anonymous": "AB",
"energy": -5.01803253,
"energy_per_atom": -2.509016265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.82603253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.003000Z",
"spacegroup": 47
},
{
"id": "mp-1222252",
"created_at": "2022-09-04T14:43:34.403392Z",
"structure_string": "Lu1 Zr1\n1.0\n1.688268 -2.924166 0.000000\n1.688268 2.924166 0.000000\n0.000000 0.000000 5.282854\nLu Zr\n1 1\ndirect\n0.333333 0.666667 0.000000 Lu\n0.666667 0.333333 0.500000 Zr\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Lu",
"Zr"
],
"chemical_system": "Lu-Zr",
"density": 8.4742339438771,
"density_atomic": 0.038343166869528836,
"volume": 52.160532456941944,
"volume_molar": 15.705903428612652,
"formula_full": "Lu1 Zr1",
"formula_reduced": "LuZr",
"formula_anonymous": "AB",
"energy": -12.98890648,
"energy_per_atom": -6.49445324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.98890648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0378413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.461000Z",
"spacegroup": 187
},
{
"id": "mp-759704",
"created_at": "2022-09-04T14:43:17.149949Z",
"structure_string": "Li4 Cu4 P8 O26\n1.0\n8.461610 0.000000 0.000000\n0.000000 4.720810 0.000000\n0.000000 1.183023 11.717274\nLi Cu P O\n4 4 8 26\ndirect\n0.062007 0.011036 0.616271 Li\n0.437993 0.011036 0.616271 Li\n0.562007 0.988964 0.383729 Li\n0.937993 0.988964 0.383729 Li\n0.475796 0.017280 0.872561 Cu\n0.024204 0.017280 0.872561 Cu\n0.975796 0.982720 0.127439 Cu\n0.524204 0.982720 0.127439 Cu\n0.750000 0.584298 0.988334 P\n0.250000 0.452581 0.709462 P\n0.750000 0.708640 0.745880 P\n0.750000 0.372678 0.526154 P\n0.250000 0.627322 0.473846 P\n0.250000 0.291360 0.254120 P\n0.750000 0.547419 0.290538 P\n0.250000 0.415702 0.011666 P\n0.598201 0.774683 0.994050 O\n0.901799 0.774683 0.994050 O\n0.250000 0.684462 0.932285 O\n0.750000 0.482146 0.858989 O\n0.595658 0.874013 0.746103 O\n0.904342 0.874013 0.746103 O\n0.402735 0.312717 0.758265 O\n0.097265 0.312717 0.758265 O\n0.250000 0.774642 0.694687 O\n0.750000 0.528452 0.643219 O\n0.250000 0.359138 0.573142 O\n0.096881 0.785258 0.478159 O\n0.403119 0.785258 0.478159 O\n0.903119 0.214742 0.521841 O\n0.596881 0.214742 0.521841 O\n0.750000 0.640862 0.426858 O\n0.250000 0.471548 0.356781 O\n0.750000 0.225358 0.305313 O\n0.597265 0.687283 0.241735 O\n0.902735 0.687283 0.241735 O\n0.095658 0.125987 0.253897 O\n0.404342 0.125987 0.253897 O\n0.250000 0.517854 0.141011 O\n0.750000 0.315538 0.067715 O\n0.098201 0.225317 0.005950 O\n0.401799 0.225317 0.005950 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3551868063364267,
"density_atomic": 0.08973320474921703,
"volume": 468.05416252969025,
"volume_molar": 6.711162023946934,
"formula_full": "Li4 Cu4 P8 O26",
"formula_reduced": "Li2Cu2P4O13",
"formula_anonymous": "A2B2C4D13",
"energy": -292.83873991,
"energy_per_atom": -6.972350950238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.97673991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9911116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.760000Z",
"spacegroup": 11
},
{
"id": "mp-684865",
"created_at": "2022-09-04T14:43:12.436783Z",
"structure_string": "Sr4 La4 Mn4 Fe4 O24\n1.0\n11.069629 0.000000 0.000000\n0.000000 5.534504 0.000000\n0.000000 0.061017 7.843016\nSr La Mn Fe O\n4 4 4 4 24\ndirect\n0.379012 0.750000 0.500000 Sr\n0.618779 0.250000 0.000000 Sr\n0.381221 0.750000 0.000000 Sr\n0.620988 0.250000 0.500000 Sr\n0.873483 0.750000 0.500000 La\n0.131285 0.250000 0.000000 La\n0.868715 0.750000 0.000000 La\n0.126517 0.250000 0.500000 La\n0.376634 0.252337 0.750880 Mn\n0.623366 0.747663 0.249120 Mn\n0.376634 0.247663 0.249120 Mn\n0.623366 0.752337 0.750880 Mn\n0.872558 0.247992 0.749183 Fe\n0.127442 0.752008 0.250817 Fe\n0.872558 0.252008 0.250817 Fe\n0.127442 0.747992 0.749183 Fe\n0.508861 0.017109 0.266934 O\n0.385613 0.250000 0.000000 O\n0.508861 0.482891 0.733066 O\n0.762086 0.530539 0.768074 O\n0.491139 0.517109 0.266934 O\n0.649506 0.750000 0.500000 O\n0.614387 0.750000 0.000000 O\n0.762086 0.969461 0.231926 O\n0.491139 0.982891 0.733066 O\n0.011866 0.027707 0.274140 O\n0.743252 0.005883 0.771010 O\n0.899722 0.250000 0.000000 O\n0.856637 0.250000 0.500000 O\n0.011866 0.472293 0.725860 O\n0.743252 0.494117 0.228990 O\n0.256748 0.505883 0.771010 O\n0.988134 0.527707 0.274140 O\n0.143363 0.750000 0.500000 O\n0.100278 0.750000 0.000000 O\n0.256748 0.994117 0.228990 O\n0.988134 0.972293 0.725860 O\n0.237914 0.030539 0.768074 O\n0.350494 0.250000 0.500000 O\n0.237914 0.469461 0.231926 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 5.989738077512933,
"density_atomic": 0.0832463343527503,
"volume": 480.50163783191823,
"volume_molar": 7.234121246085882,
"formula_full": "Sr4 La4 Mn4 Fe4 O24",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -322.23552467,
"energy_per_atom": -8.055888116750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.05152467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9996781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.643000Z",
"spacegroup": 13
},
{
"id": "mp-781626",
"created_at": "2022-09-04T14:43:34.465883Z",
"structure_string": "Li4 Nb2 O6\n1.0\n4.429164 2.693679 0.000000\n-4.429164 2.693679 0.000000\n0.000000 1.948014 4.826718\nLi Nb O\n4 2 6\ndirect\n0.737108 0.262892 0.750000 Li\n0.419924 0.580076 0.750000 Li\n0.580076 0.419924 0.250000 Li\n0.262892 0.737108 0.250000 Li\n0.084277 0.915723 0.750000 Nb\n0.915723 0.084277 0.250000 Nb\n0.840248 0.679067 0.503776 O\n0.679067 0.840248 0.003776 O\n0.000000 0.500000 0.000000 O\n0.320933 0.159752 0.996224 O\n0.500000 0.000000 0.500000 O\n0.159752 0.320933 0.496224 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.4633698376928015,
"density_atomic": 0.10419136375703847,
"volume": 115.17269346797815,
"volume_molar": 5.7798847647708085,
"formula_full": "Li4 Nb2 O6",
"formula_reduced": "Li2NbO3",
"formula_anonymous": "AB2C3",
"energy": -88.80896192,
"energy_per_atom": -7.4007468266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.68696192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.425000Z",
"spacegroup": 15
},
{
"id": "mp-1216847",
"created_at": "2022-09-04T14:43:34.469176Z",
"structure_string": "Tl2 Fe1 Cu3 Se4\n1.0\n3.908413 0.000000 0.000000\n0.000000 3.908413 0.000000\n0.000000 0.000000 14.412973\nTl Fe Cu Se\n2 1 3 4\ndirect\n0.500000 0.000000 0.740007 Tl\n0.000000 0.500000 0.259993 Tl\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.894971 Se\n0.500000 0.000000 0.392227 Se\n0.500000 0.000000 0.105029 Se\n0.000000 0.500000 0.607773 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tl",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cu-Fe-Se-Tl",
"density": 7.324094330064527,
"density_atomic": 0.04541983253698611,
"volume": 220.16813892602616,
"volume_molar": 13.25883523479765,
"formula_full": "Tl2 Fe1 Cu3 Se4",
"formula_reduced": "Tl2FeCu3Se4",
"formula_anonymous": "AB2C3D4",
"energy": -43.80952243,
"energy_per_atom": -4.380952243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.92152243000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0570172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.984000Z",
"spacegroup": 115
},
{
"id": "mp-1215891",
"created_at": "2022-09-04T14:43:34.142282Z",
"structure_string": "Y1 Th1\n1.0\n2.007048 -2.819017 0.000000\n2.007048 2.819017 0.000000\n0.000000 0.000000 5.715821\nY Th\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Th\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Y",
"Th"
],
"chemical_system": "Th-Y",
"density": 8.239752509811314,
"density_atomic": 0.030921882554989098,
"volume": 64.67911507144993,
"volume_molar": 19.475336759625446,
"formula_full": "Y1 Th1",
"formula_reduced": "YTh",
"formula_anonymous": "AB",
"energy": -13.53085352,
"energy_per_atom": -6.76542676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.53085352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.110213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.132000Z",
"spacegroup": 65
},
{
"id": "mp-1094645",
"created_at": "2022-09-04T14:43:34.173939Z",
"structure_string": "Mg2 Ga6\n1.0\n2.950949 -5.111193 0.000000\n2.950949 5.111193 0.000000\n0.000000 0.000000 5.046315\nMg Ga\n2 6\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.250000 Mg\n0.163245 0.836755 0.750000 Ga\n0.673511 0.836755 0.750000 Ga\n0.163245 0.326489 0.750000 Ga\n0.836755 0.163245 0.250000 Ga\n0.836755 0.673511 0.250000 Ga\n0.326489 0.163245 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 5.0936521203649034,
"density_atomic": 0.052553500709989855,
"volume": 152.2258249578279,
"volume_molar": 11.459066815039508,
"formula_full": "Mg2 Ga6",
"formula_reduced": "MgGa3",
"formula_anonymous": "AB3",
"energy": -21.97729252,
"energy_per_atom": -2.747161565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.97729252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.234000Z",
"spacegroup": 194
},
{
"id": "mp-1074050",
"created_at": "2022-09-04T14:43:12.415035Z",
"structure_string": "Mg18 Si10\n1.0\n-6.931469 0.000000 0.000000\n3.422489 7.130683 0.000000\n-0.610100 -1.314340 -11.289091\nMg Si\n18 10\ndirect\n0.619493 0.883108 0.700772 Mg\n0.282573 0.895084 0.511548 Mg\n0.780038 0.223422 0.577536 Mg\n0.055354 0.416515 0.379229 Mg\n0.292133 0.271449 0.572827 Mg\n0.527821 0.649768 0.456657 Mg\n0.329985 0.997137 0.143131 Mg\n0.743313 0.100172 0.952953 Mg\n0.130627 0.505544 0.063513 Mg\n0.244934 0.840643 0.877570 Mg\n0.629033 0.794586 0.093106 Mg\n0.686823 0.460327 0.004472 Mg\n0.688195 0.012968 0.337013 Mg\n0.843195 0.630523 0.625409 Mg\n0.909218 0.718897 0.280193 Mg\n0.948148 0.415419 0.807777 Mg\n0.419923 0.414069 0.219360 Mg\n0.415281 0.505911 0.820951 Mg\n0.005239 0.132427 0.166860 Si\n0.913847 0.947102 0.504953 Si\n0.074236 0.084379 0.790616 Si\n0.241671 0.204332 0.988485 Si\n0.315145 0.723586 0.276007 Si\n0.493606 0.176386 0.763058 Si\n0.743503 0.287835 0.188086 Si\n0.819197 0.779185 0.863973 Si\n0.213200 0.578974 0.628858 Si\n0.634216 0.350278 0.404825 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.137798566907993,
"density_atomic": 0.0501813848422508,
"volume": 557.9758328316415,
"volume_molar": 12.000746449965623,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -81.12698068,
"energy_per_atom": -2.8973921671428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.83698068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.015000Z",
"spacegroup": 1
},
{
"id": "mp-1186990",
"created_at": "2022-09-04T14:43:12.413312Z",
"structure_string": "Sc1 Pb3\n1.0\n-2.267300 2.267300 5.524685\n2.267300 -2.267300 5.524685\n2.267300 2.267300 -5.524685\nSc Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"Pb"
],
"chemical_system": "Pb-Sc",
"density": 9.743168062086072,
"density_atomic": 0.0352106873450073,
"volume": 113.6018720908946,
"volume_molar": 17.10316160827207,
"formula_full": "Sc1 Pb3",
"formula_reduced": "ScPb3",
"formula_anonymous": "AB3",
"energy": -17.86780046,
"energy_per_atom": -4.466950115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.86780046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.212000Z",
"spacegroup": 139
},
{
"id": "mp-865339",
"created_at": "2022-09-04T14:43:34.342992Z",
"structure_string": "Tm2 Ga1 Os1\n1.0\n0.000000 3.436994 3.436994\n3.436994 0.000000 3.436994\n3.436994 3.436994 0.000000\nTm Ga Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Os"
],
"chemical_system": "Ga-Os-Tm",
"density": 12.225151551373,
"density_atomic": 0.04925991676922022,
"volume": 81.20192363985838,
"volume_molar": 12.225235353549968,
"formula_full": "Tm2 Ga1 Os1",
"formula_reduced": "Tm2GaOs",
"formula_anonymous": "ABC2",
"energy": -24.8747887,
"energy_per_atom": -6.218697175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.8747887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.540000Z",
"spacegroup": 225
}
]
}