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=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12157",
"results": [
{
"id": "mp-1217301",
"created_at": "2022-09-04T14:44:55.601305Z",
"structure_string": "Th1 Al2 Co3\n1.0\n2.640291 -4.200045 0.000000\n2.640291 4.200045 0.000000\n0.000000 0.000000 4.125732\nTh Al Co\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Th\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.164478 0.835522 0.000000 Co\n0.835522 0.164478 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Al",
"Co"
],
"chemical_system": "Al-Co-Th",
"density": 8.398589939091416,
"density_atomic": 0.06557140694480122,
"volume": 91.50329815327693,
"volume_molar": 9.184095691388029,
"formula_full": "Th1 Al2 Co3",
"formula_reduced": "ThAl2Co3",
"formula_anonymous": "AB2C3",
"energy": -38.66965169,
"energy_per_atom": -6.444941948333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.66965169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1989818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 65
},
{
"id": "mp-1183750",
"created_at": "2022-09-04T14:44:55.610512Z",
"structure_string": "Cr2 In6\n1.0\n3.112677 -5.391315 0.000000\n3.112677 5.391315 0.000000\n0.000000 0.000000 5.339159\nCr In\n2 6\ndirect\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.170063 0.340126 0.250000 In\n0.659874 0.829937 0.250000 In\n0.170063 0.829937 0.250000 In\n0.829937 0.659874 0.750000 In\n0.340126 0.170063 0.750000 In\n0.829937 0.170063 0.750000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"In"
],
"chemical_system": "Cr-In",
"density": 7.347439369835605,
"density_atomic": 0.04464351415323809,
"volume": 179.1973627465826,
"volume_molar": 13.489396778508759,
"formula_full": "Cr2 In6",
"formula_reduced": "CrIn3",
"formula_anonymous": "AB3",
"energy": -33.34972375,
"energy_per_atom": -4.16871546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.34972375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1067947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.505000Z",
"spacegroup": 194
},
{
"id": "mp-1238874",
"created_at": "2022-09-04T14:44:55.620616Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n6.140188 0.000000 0.000000\n-0.141303 7.034775 0.000000\n-0.072365 -0.065834 12.072728\nTi Cr Ag S\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.533390 0.228448 0.747142 Ti\n0.466610 0.771552 0.252858 Ti\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.024613 0.735276 0.755281 Cr\n0.975387 0.264724 0.244719 Cr\n0.918883 0.245517 0.905495 Ag\n0.081117 0.754483 0.094505 Ag\n0.426588 0.735978 0.587389 Ag\n0.573412 0.264022 0.412611 Ag\n0.718936 0.968430 0.825648 S\n0.281064 0.031570 0.174352 S\n0.217139 0.005067 0.672420 S\n0.782861 0.994933 0.327580 S\n0.786531 0.525254 0.327710 S\n0.213469 0.474746 0.672290 S\n0.287843 0.487866 0.174928 S\n0.712157 0.512134 0.825072 S\n0.269199 0.743315 0.911357 S\n0.730801 0.256685 0.088643 S\n0.772660 0.238875 0.592818 S\n0.227340 0.761125 0.407182 S\n0.307575 0.248241 0.913897 S\n0.692425 0.751759 0.086103 S\n0.815298 0.749785 0.589218 S\n0.184702 0.250215 0.410782 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.279566948759987,
"density_atomic": 0.053693378954537976,
"volume": 521.4795668513899,
"volume_molar": 11.215797696581786,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -175.44589156,
"energy_per_atom": -6.265924698571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.39789156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.208000Z",
"spacegroup": 2
},
{
"id": "mp-1022054",
"created_at": "2022-09-04T14:44:55.641272Z",
"structure_string": "Mg12 Co2 Si2\n1.0\n4.589982 0.000000 0.000000\n0.000000 6.200221 0.000000\n0.000000 0.000000 10.497819\nMg Co Si\n12 2 2\ndirect\n0.000000 0.262353 0.094126 Mg\n0.000000 0.737647 0.094126 Mg\n0.000000 0.500000 0.837091 Mg\n0.500000 0.233374 0.906947 Mg\n0.500000 0.766626 0.906947 Mg\n0.500000 0.500000 0.665272 Mg\n0.000000 0.762353 0.594126 Mg\n0.000000 0.237647 0.594126 Mg\n0.000000 0.000000 0.337091 Mg\n0.500000 0.733374 0.406947 Mg\n0.500000 0.266626 0.406947 Mg\n0.500000 0.000000 0.165272 Mg\n0.000000 0.500000 0.310398 Co\n0.000000 0.000000 0.810398 Co\n0.500000 0.500000 0.185092 Si\n0.500000 0.000000 0.685092 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Si"
],
"chemical_system": "Co-Mg-Si",
"density": 2.5884254945655045,
"density_atomic": 0.0535553361995279,
"volume": 298.7564103862547,
"volume_molar": 11.244707226864698,
"formula_full": "Mg12 Co2 Si2",
"formula_reduced": "Mg6CoSi",
"formula_anonymous": "ABC6",
"energy": -42.42894668,
"energy_per_atom": -2.6518091675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.57094668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.490000Z",
"spacegroup": 38
},
{
"id": "mp-979081",
"created_at": "2022-09-04T14:44:55.632895Z",
"structure_string": "Tm1 Mg5\n1.0\n1.627182 -2.818362 0.000000\n1.627182 2.818362 0.000000\n0.000000 0.000000 15.886821\nTm Mg\n1 5\ndirect\n0.666667 0.333333 0.500000 Tm\n0.000000 0.000000 0.676304 Mg\n0.666667 0.333333 0.838359 Mg\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.161641 Mg\n0.000000 0.000000 0.323696 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tm",
"Mg"
],
"chemical_system": "Mg-Tm",
"density": 3.310048408903807,
"density_atomic": 0.041176681808894375,
"volume": 145.71353825562431,
"volume_molar": 14.625123966883576,
"formula_full": "Tm1 Mg5",
"formula_reduced": "TmMg5",
"formula_anonymous": "AB5",
"energy": -12.271725109999998,
"energy_per_atom": -2.045287518333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.271725109999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.598963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.564000Z",
"spacegroup": 187
},
{
"id": "mp-1184927",
"created_at": "2022-09-04T14:44:55.644094Z",
"structure_string": "Ho1 Np1\n1.0\n3.297112 0.001782 0.000005\n-1.647000 2.851024 -0.000004\n0.000008 -0.000004 5.814477\nHo Np\n1 1\ndirect\n0.666909 0.333192 0.750000 Ho\n0.333090 0.666808 0.249999 Np\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ho",
"Np"
],
"chemical_system": "Ho-Np",
"density": 12.20728432461233,
"density_atomic": 0.03658046226796817,
"volume": 54.67399469555934,
"volume_molar": 16.462724598407586,
"formula_full": "Ho1 Np1",
"formula_reduced": "HoNp",
"formula_anonymous": "AB",
"energy": -15.75540238,
"energy_per_atom": -7.87770119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.75540238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.368000Z",
"spacegroup": 187
},
{
"id": "mp-1100594",
"created_at": "2022-09-04T14:44:55.648150Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.913204 0.000000 0.000000\n0.000000 9.787858 0.000000\n0.000000 1.772894 10.166145\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.005249 0.264713 Li\n0.500000 0.999247 0.742389 Li\n0.000000 0.744114 0.379707 Li\n0.000000 0.739369 0.869768 Li\n0.500000 0.499401 0.489142 Li\n0.500000 0.489978 0.010668 Li\n0.000000 0.255938 0.130779 Li\n0.000000 0.258529 0.609611 Li\n0.000000 0.497783 0.252560 Li\n0.000000 0.997853 0.003575 Mn\n0.500000 0.740108 0.133067 Mn\n0.000000 0.007917 0.500896 Co\n0.500000 0.753005 0.624403 Co\n0.000000 0.499981 0.745887 Co\n0.500000 0.266989 0.356595 Co\n0.500000 0.251798 0.872780 Co\n0.500000 0.101953 0.062179 O\n0.500000 0.119725 0.559189 O\n0.000000 0.866892 0.172929 O\n0.000000 0.868707 0.685798 O\n0.500000 0.640072 0.296229 O\n0.500000 0.617605 0.806655 O\n0.000000 0.365781 0.927236 O\n0.000000 0.366866 0.428671 O\n0.500000 0.884254 0.447277 O\n0.500000 0.883219 0.952923 O\n0.000000 0.634861 0.568690 O\n0.000000 0.642185 0.068006 O\n0.500000 0.383611 0.689928 O\n0.500000 0.366167 0.190740 O\n0.000000 0.129624 0.320951 O\n0.000000 0.121218 0.836059 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.141650212685413,
"density_atomic": 0.11039136942537632,
"volume": 289.8777337990335,
"volume_molar": 5.455264112898717,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.87467504,
"energy_per_atom": -6.496083595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.35667504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.317000Z",
"spacegroup": 6
},
{
"id": "mp-570068",
"created_at": "2022-09-04T14:44:55.652415Z",
"structure_string": "K2 Sn12 Au8\n1.0\n0.000000 5.132926 12.373120\n4.449944 0.000000 12.373120\n4.449944 5.132926 0.000000\nK Sn Au\n2 12 8\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.617001 0.114531 0.886718 Sn\n0.645588 0.354412 0.645588 Sn\n0.886718 0.381750 0.617001 Sn\n0.135469 0.632999 0.868250 Sn\n0.632999 0.135469 0.363282 Sn\n0.895588 0.604412 0.895588 Sn\n0.868250 0.363282 0.135469 Sn\n0.114531 0.617001 0.381750 Sn\n0.604412 0.895588 0.604412 Sn\n0.354412 0.645588 0.354412 Sn\n0.381750 0.886718 0.114531 Sn\n0.363282 0.868250 0.632999 Sn\n0.192940 0.192940 0.807060 Au\n0.562460 0.562460 0.937540 Au\n0.687540 0.687540 0.312460 Au\n0.937540 0.937540 0.562460 Au\n0.442940 0.442940 0.057060 Au\n0.807060 0.807060 0.192940 Au\n0.312460 0.312460 0.687540 Au\n0.057060 0.057060 0.442940 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Sn",
"Au"
],
"chemical_system": "Au-K-Sn",
"density": 9.043828384195722,
"density_atomic": 0.038921889143163246,
"volume": 565.234640052521,
"volume_molar": 15.472375294655523,
"formula_full": "K2 Sn12 Au8",
"formula_reduced": "K(Sn3Au2)2",
"formula_anonymous": "AB4C6",
"energy": -81.7713978,
"energy_per_atom": -3.7168817181818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.7713978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1568248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.800000Z",
"spacegroup": 70
},
{
"id": "mp-1022174",
"created_at": "2022-09-04T14:44:55.669172Z",
"structure_string": "Sr2 Mg12 Cu2\n1.0\n4.985609 0.000000 0.000000\n0.000000 6.106422 0.000000\n0.000000 0.000000 13.200729\nSr Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.699654 Sr\n0.500000 0.500000 0.199654 Sr\n0.500000 0.742638 0.939031 Mg\n0.500000 0.257362 0.939031 Mg\n0.000000 0.257542 0.575800 Mg\n0.000000 0.742458 0.575800 Mg\n0.000000 0.500000 0.799153 Mg\n0.000000 0.000000 0.866815 Mg\n0.500000 0.242638 0.439031 Mg\n0.500000 0.757362 0.439031 Mg\n0.000000 0.757542 0.075800 Mg\n0.000000 0.242458 0.075800 Mg\n0.000000 0.000000 0.299153 Mg\n0.000000 0.500000 0.366815 Mg\n0.500000 0.500000 0.604712 Cu\n0.500000 0.000000 0.104712 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Sr",
"density": 2.454294918514529,
"density_atomic": 0.039812278875014914,
"volume": 401.88606259465234,
"volume_molar": 15.126340240169796,
"formula_full": "Sr2 Mg12 Cu2",
"formula_reduced": "SrMg6Cu",
"formula_anonymous": "ABC6",
"energy": -29.775051,
"energy_per_atom": -1.8609406875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.775051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.555000Z",
"spacegroup": 38
},
{
"id": "mp-555225",
"created_at": "2022-09-04T14:44:55.777349Z",
"structure_string": "Bi4 Rh4 O14\n1.0\n0.000000 5.199960 5.199960\n5.199960 0.000000 5.199960\n5.199960 5.199960 0.000000\nBi Rh O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.625000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.125000 0.625000 Rh\n0.250000 0.250000 0.250000 O\n0.292613 0.707387 0.292613 O\n0.957387 0.957387 0.542613 O\n0.542613 0.957387 0.542613 O\n0.707387 0.707387 0.292613 O\n0.957387 0.542613 0.542613 O\n0.707387 0.292613 0.707387 O\n0.292613 0.292613 0.707387 O\n0.707387 0.292613 0.292613 O\n0.292613 0.707387 0.707387 O\n0.957387 0.542613 0.957387 O\n0.542613 0.542613 0.957387 O\n0.000000 0.000000 0.000000 O\n0.542613 0.957387 0.957387 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 8.689399172764503,
"density_atomic": 0.0782334849372669,
"volume": 281.20951044991983,
"volume_molar": 7.697651159000492,
"formula_full": "Bi4 Rh4 O14",
"formula_reduced": "Bi2Rh2O7",
"formula_anonymous": "A2B2C7",
"energy": -146.38553719,
"energy_per_atom": -6.65388805409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.76753719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.076449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.059000Z",
"spacegroup": 227
},
{
"id": "mp-1214428",
"created_at": "2022-09-04T14:44:55.793141Z",
"structure_string": "Ca4 Cr8 O8\n1.0\n-3.536599 3.536599 -5.874413\n3.536599 -3.536599 -5.874413\n-3.536599 -3.536599 5.874413\nCa Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Ca\n0.875000 0.625000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.875000 0.125000 0.750000 Ca\n0.483944 0.204080 0.720136 Cr\n0.483944 0.763808 0.279864 Cr\n0.513808 0.733944 0.779864 Cr\n0.266056 0.486192 0.220136 Cr\n0.266056 0.045920 0.779864 Cr\n0.954080 0.733944 0.220136 Cr\n0.236192 0.516056 0.720136 Cr\n0.795920 0.516056 0.279864 Cr\n0.664829 0.418478 0.753649 O\n0.664829 0.911180 0.246351 O\n0.661180 0.914829 0.746351 O\n0.085171 0.338820 0.253649 O\n0.085171 0.831522 0.746351 O\n0.168478 0.914829 0.253649 O\n0.088820 0.335171 0.753649 O\n0.581522 0.335171 0.246351 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.97920101969608,
"density_atomic": 0.06805090237698441,
"volume": 293.89764575354445,
"volume_molar": 8.849464958802304,
"formula_full": "Ca4 Cr8 O8",
"formula_reduced": "CaCr2O2",
"formula_anonymous": "AB2C2",
"energy": -148.54994518,
"energy_per_atom": -7.427497259000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.06194518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0809189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.557000Z",
"spacegroup": 141
},
{
"id": "mp-20049",
"created_at": "2022-09-04T14:44:55.797718Z",
"structure_string": "Li2 Fe2 P2\n1.0\n3.699339 0.000000 0.000000\n0.000000 3.699339 0.000000\n0.000000 0.000000 5.872169\nLi Fe P\n2 2 2\ndirect\n0.000000 0.500000 0.652358 Li\n0.500000 0.000000 0.347642 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.792805 P\n0.000000 0.500000 0.207195 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Fe",
"P"
],
"chemical_system": "Fe-Li-P",
"density": 3.8747954523488577,
"density_atomic": 0.0746628291515393,
"volume": 80.36127304822737,
"volume_molar": 8.065781632486992,
"formula_full": "Li2 Fe2 P2",
"formula_reduced": "LiFeP",
"formula_anonymous": "ABC",
"energy": -35.50066771,
"energy_per_atom": -5.916777951666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.50066771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.570000Z",
"spacegroup": 129
}
]
}