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=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12120",
"results": [
{
"id": "mp-1245395",
"created_at": "2022-09-04T14:44:58.968326Z",
"structure_string": "Ga4 Fe2 N6\n1.0\n5.587886 0.002470 0.000000\n-2.790588 4.834844 0.000000\n0.000000 0.000000 5.234828\nGa Fe N\n4 2 6\ndirect\n0.333419 0.327350 0.494767 Ga\n0.666581 0.993931 0.494767 Ga\n0.666581 0.672650 0.994767 Ga\n0.333419 0.006069 0.994767 Ga\n0.000000 0.659922 0.487100 Fe\n0.000000 0.340078 0.987100 Fe\n0.336620 0.339447 0.870840 N\n0.663380 0.002827 0.870840 N\n0.663380 0.660553 0.370840 N\n0.336620 0.997173 0.370840 N\n0.000000 0.679966 0.869688 N\n0.000000 0.320034 0.369688 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"N"
],
"chemical_system": "Fe-Ga-N",
"density": 5.571266559549694,
"density_atomic": 0.08482776771423758,
"volume": 141.46311194259928,
"volume_molar": 7.0992564372164155,
"formula_full": "Ga4 Fe2 N6",
"formula_reduced": "Ga2FeN3",
"formula_anonymous": "AB2C3",
"energy": -82.69292387,
"energy_per_atom": -6.891076989166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.52692387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8424372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.076000Z",
"spacegroup": 36
},
{
"id": "mp-569568",
"created_at": "2022-09-04T14:45:13.086087Z",
"structure_string": "Ta6 Al2 C4\n1.0\n1.553006 -2.689885 0.000000\n1.553006 2.689885 0.000000\n0.000000 0.000000 19.268317\nTa Al C\n6 2 4\ndirect\n0.333333 0.666667 0.134112 Ta\n0.666667 0.333333 0.634112 Ta\n0.333333 0.666667 0.365888 Ta\n0.666667 0.333333 0.865888 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.666667 0.333333 0.431697 C\n0.666667 0.333333 0.068303 C\n0.333333 0.666667 0.568303 C\n0.333333 0.666667 0.931697 C\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Al",
"C"
],
"chemical_system": "Al-C-Ta",
"density": 12.251033480448246,
"density_atomic": 0.07454192792437311,
"volume": 160.98322560391327,
"volume_molar": 8.078863704880014,
"formula_full": "Ta6 Al2 C4",
"formula_reduced": "Ta3AlC2",
"formula_anonymous": "AB2C3",
"energy": -122.3720134,
"energy_per_atom": -10.197667783333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.3720134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.600000Z",
"spacegroup": 194
},
{
"id": "mp-1228020",
"created_at": "2022-09-04T14:44:58.651507Z",
"structure_string": "Ba6 Y2 Ir2 Ru2 O18\n1.0\n2.973264 -5.149845 0.000000\n2.973264 5.149845 0.000000\n0.000000 0.000000 14.734179\nBa Y Ir Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.404562 Ba\n0.333333 0.666667 0.596012 Ba\n0.333333 0.666667 0.904562 Ba\n0.666667 0.333333 0.096012 Ba\n0.000000 0.000000 0.749813 Ba\n0.000000 0.000000 0.249813 Ba\n0.000000 0.000000 0.501237 Y\n0.000000 0.000000 0.001237 Y\n0.666667 0.333333 0.664895 Ir\n0.333333 0.666667 0.164895 Ir\n0.333333 0.666667 0.336382 Ru\n0.666667 0.333333 0.836382 Ru\n0.509730 0.019460 0.750493 O\n0.509730 0.490270 0.750493 O\n0.980540 0.490270 0.750493 O\n0.490270 0.980540 0.250493 O\n0.490270 0.509730 0.250493 O\n0.019460 0.509730 0.250493 O\n0.824015 0.648030 0.910633 O\n0.824015 0.175985 0.910633 O\n0.351970 0.175985 0.910633 O\n0.175300 0.350600 0.087872 O\n0.175300 0.824700 0.087872 O\n0.649400 0.824700 0.087872 O\n0.175985 0.351970 0.410633 O\n0.175985 0.824015 0.410633 O\n0.648030 0.824015 0.410633 O\n0.824700 0.649400 0.587872 O\n0.824700 0.175300 0.587872 O\n0.350600 0.175300 0.587872 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-O-Ru-Y",
"density": 6.905201390377701,
"density_atomic": 0.06648714540023085,
"volume": 451.21504043239975,
"volume_molar": 9.05760162171001,
"formula_full": "Ba6 Y2 Ir2 Ru2 O18",
"formula_reduced": "Ba3YIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -227.11209533,
"energy_per_atom": -7.570403177666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.74609533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.013651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.661000Z",
"spacegroup": 186
},
{
"id": "mp-1214249",
"created_at": "2022-09-04T14:44:58.649603Z",
"structure_string": "Ca2 Be3 Ge3\n1.0\n2.951428 0.000000 0.000000\n0.000000 2.951428 0.000000\n0.000000 0.000000 20.236972\nCa Be Ge\n2 3 3\ndirect\n0.500000 0.500000 0.752853 Ca\n0.500000 0.500000 0.247147 Ca\n0.500000 0.500000 0.110233 Be\n0.500000 0.500000 0.889767 Be\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.390717 Ge\n0.500000 0.500000 0.609283 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Be",
"Ge"
],
"chemical_system": "Be-Ca-Ge",
"density": 3.0624775211182227,
"density_atomic": 0.04538162784498191,
"volume": 176.28279063340392,
"volume_molar": 13.269997234499598,
"formula_full": "Ca2 Be3 Ge3",
"formula_reduced": "Ca2(BeGe)3",
"formula_anonymous": "A2B3C3",
"energy": -22.32112371,
"energy_per_atom": -2.79014046375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.32112371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.644000Z",
"spacegroup": 123
},
{
"id": "mp-1203313",
"created_at": "2022-09-04T14:44:59.578337Z",
"structure_string": "Er12 Re5 C15\n1.0\n5.335787 -9.241853 0.000000\n5.335787 9.241853 0.000000\n0.000000 0.000000 5.033967\nEr Re C\n12 5 15\ndirect\n0.544689 0.729857 0.000000 Er\n0.270143 0.814832 0.000000 Er\n0.185168 0.455311 0.000000 Er\n0.455311 0.185168 0.000000 Er\n0.729857 0.544689 0.000000 Er\n0.814832 0.270143 0.000000 Er\n0.000000 0.573865 0.500000 Er\n0.426135 0.426135 0.500000 Er\n0.573865 0.000000 0.500000 Er\n0.000000 0.205181 0.500000 Er\n0.794819 0.794819 0.500000 Er\n0.205181 0.000000 0.500000 Er\n0.000000 0.847976 0.000000 Re\n0.152024 0.152024 0.000000 Re\n0.847976 0.000000 0.000000 Re\n0.333333 0.666667 0.500000 Re\n0.666667 0.333333 0.500000 Re\n0.533713 0.723602 0.500000 C\n0.276398 0.810110 0.500000 C\n0.189890 0.466287 0.500000 C\n0.466287 0.189890 0.500000 C\n0.723602 0.533713 0.500000 C\n0.810110 0.276398 0.500000 C\n0.000000 0.666103 0.000000 C\n0.333897 0.333897 0.000000 C\n0.666103 0.000000 0.000000 C\n0.000000 0.538663 0.000000 C\n0.461337 0.461337 0.000000 C\n0.538663 0.000000 0.000000 C\n0.000000 0.216626 0.000000 C\n0.783374 0.783374 0.000000 C\n0.216626 0.000000 0.000000 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Er",
"Re",
"C"
],
"chemical_system": "C-Er-Re",
"density": 10.429646258945738,
"density_atomic": 0.06445432690700853,
"volume": 496.475590322555,
"volume_molar": 9.343268402582876,
"formula_full": "Er12 Re5 C15",
"formula_reduced": "Er12(ReC3)5",
"formula_anonymous": "A5B12C15",
"energy": -267.52411886,
"energy_per_atom": -8.360128714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.52411886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.157000Z",
"spacegroup": 189
},
{
"id": "mp-1224487",
"created_at": "2022-09-04T14:45:13.039661Z",
"structure_string": "K2 Fe2 Co2 C12 N12 O1\n1.0\n7.425063 0.000000 0.000000\n-0.022855 7.962886 0.000000\n-0.025285 -0.030798 10.854477\nK Fe Co C N O\n2 2 2 12 12 1\ndirect\n0.721290 0.470246 0.766352 K\n0.721367 0.470413 0.231065 K\n0.240371 0.482678 0.499904 Fe\n0.762268 0.981362 0.000073 Fe\n0.259685 0.483466 0.000008 Co\n0.738741 0.981296 0.499897 Co\n0.047100 0.275636 0.499234 C\n0.952296 0.776395 0.999868 C\n0.429815 0.689197 0.500298 C\n0.573013 0.189963 0.000007 C\n0.248182 0.483174 0.300376 C\n0.248162 0.483689 0.699653 C\n0.752905 0.984468 0.199184 C\n0.751971 0.983945 0.800852 C\n0.023466 0.667016 0.499558 C\n0.967332 0.175458 0.000172 C\n0.444815 0.288987 0.500184 C\n0.556711 0.787925 0.999670 C\n0.534177 0.799649 0.500661 N\n0.478720 0.307848 0.001224 N\n0.947734 0.160529 0.498880 N\n0.050610 0.661723 0.998768 N\n0.258457 0.481571 0.192830 N\n0.258297 0.484016 0.807245 N\n0.745427 0.984860 0.306825 N\n0.742785 0.984908 0.693242 N\n0.549863 0.179434 0.501115 N\n0.457638 0.673255 0.998448 N\n0.925124 0.782199 0.499511 N\n0.066126 0.290334 0.000729 N\n0.795853 0.457561 0.494166 O\n",
"nsites": 31,
"nelements": 6,
"elements": [
"K",
"Fe",
"Co",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Fe-K-N-O",
"density": 1.6455086398241505,
"density_atomic": 0.04830389481494809,
"volume": 641.7701951107836,
"volume_molar": 12.46719500170904,
"formula_full": "K2 Fe2 Co2 C12 N12 O1",
"formula_reduced": "K2Fe2Co2C12N12O",
"formula_anonymous": "AB2C2D2E12F12",
"energy": -238.54554258,
"energy_per_atom": -7.695017502580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.73854258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.624000Z",
"spacegroup": 1
},
{
"id": "mp-16526",
"created_at": "2022-09-04T14:44:58.855517Z",
"structure_string": "Al4 Pt8\n1.0\n4.116451 0.000000 0.000000\n0.000000 5.470933 0.000000\n0.000000 0.000000 7.980324\nAl Pt\n4 8\ndirect\n0.750000 0.809023 0.896447 Al\n0.250000 0.190977 0.103553 Al\n0.750000 0.309023 0.603553 Al\n0.250000 0.690977 0.396447 Al\n0.750000 0.456521 0.290443 Pt\n0.250000 0.543479 0.709557 Pt\n0.750000 0.956521 0.209557 Pt\n0.250000 0.043479 0.790443 Pt\n0.750000 0.339074 0.931249 Pt\n0.250000 0.660926 0.068751 Pt\n0.750000 0.839074 0.568751 Pt\n0.250000 0.160926 0.431249 Pt\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"Pt"
],
"chemical_system": "Al-Pt",
"density": 15.416862036236594,
"density_atomic": 0.06676923119948144,
"volume": 179.7235011460368,
"volume_molar": 9.019335181512123,
"formula_full": "Al4 Pt8",
"formula_reduced": "AlPt2",
"formula_anonymous": "AB2",
"energy": -73.79345629,
"energy_per_atom": -6.149454690833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.79345629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.733000Z",
"spacegroup": 62
},
{
"id": "mp-13427",
"created_at": "2022-09-04T14:45:13.188288Z",
"structure_string": "Sr6 Hg4\n1.0\n9.072015 0.000000 0.000000\n0.000000 9.072015 0.000000\n0.000000 0.000000 4.558525\nSr Hg\n6 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.345692 0.845692 0.500000 Sr\n0.845692 0.654308 0.500000 Sr\n0.654308 0.154308 0.500000 Sr\n0.154308 0.345692 0.500000 Sr\n0.142765 0.642765 0.000000 Hg\n0.642765 0.857235 0.000000 Hg\n0.357235 0.142765 0.000000 Hg\n0.857235 0.357235 0.000000 Hg\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 5.878160957259461,
"density_atomic": 0.02665435267964731,
"volume": 375.1732454427897,
"volume_molar": 22.59346093442508,
"formula_full": "Sr6 Hg4",
"formula_reduced": "Sr3Hg2",
"formula_anonymous": "A2B3",
"energy": -15.817106380000002,
"energy_per_atom": -1.5817106380000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.817106380000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.815000Z",
"spacegroup": 127
},
{
"id": "mp-1187727",
"created_at": "2022-09-04T14:44:57.912746Z",
"structure_string": "Yb1 Eu1 Zn2\n1.0\n0.000000 3.675174 3.675174\n3.675174 0.000000 3.675174\n3.675174 3.675174 0.000000\nYb Eu Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Eu",
"Zn"
],
"chemical_system": "Eu-Yb-Zn",
"density": 7.623961031077398,
"density_atomic": 0.04028990833594625,
"volume": 99.28044429009636,
"volume_molar": 14.947020255757462,
"formula_full": "Yb1 Eu1 Zn2",
"formula_reduced": "YbEuZn2",
"formula_anonymous": "ABC2",
"energy": -15.55461598,
"energy_per_atom": -3.888653995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.55461598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0760378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.898000Z",
"spacegroup": 225
},
{
"id": "mp-21504",
"created_at": "2022-09-04T14:45:14.200860Z",
"structure_string": "V4 Ga1 Se8\n1.0\n0.000000 5.120860 5.120860\n5.120860 0.000000 5.120860\n5.120860 5.120860 0.000000\nV Ga Se\n4 1 8\ndirect\n0.603898 0.603898 0.188306 V\n0.603898 0.603898 0.603898 V\n0.188306 0.603898 0.603898 V\n0.603898 0.188306 0.603898 V\n0.000000 0.000000 0.000000 Ga\n0.862302 0.862302 0.862302 Se\n0.413094 0.862302 0.862302 Se\n0.862302 0.413094 0.862302 Se\n0.862302 0.862302 0.413094 Se\n0.368785 0.368785 0.368785 Se\n0.893645 0.368785 0.368785 Se\n0.368785 0.893645 0.368785 Se\n0.368785 0.368785 0.893645 Se\n",
"nsites": 13,
"nelements": 3,
"elements": [
"V",
"Ga",
"Se"
],
"chemical_system": "Ga-Se-V",
"density": 5.596545842068363,
"density_atomic": 0.048404378513944,
"volume": 268.57074502578416,
"volume_molar": 12.441314081256479,
"formula_full": "V4 Ga1 Se8",
"formula_reduced": "V4GaSe8",
"formula_anonymous": "AB4C8",
"energy": -80.61883881,
"energy_per_atom": -6.201449139230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84283881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9859304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.852000Z",
"spacegroup": 216
},
{
"id": "mp-1390608",
"created_at": "2022-09-04T14:44:57.895758Z",
"structure_string": "Zn1 Ni4 S8\n1.0\n6.106355 -3.361468 0.000000\n6.106355 3.361468 0.000000\n4.255912 0.000000 5.520349\nZn Ni S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.272078 0.759254 0.759254 S\n0.240746 0.240746 0.727922 S\n0.727922 0.240746 0.240746 S\n0.240746 0.727922 0.240746 S\n0.265253 0.265253 0.265253 S\n0.734747 0.734747 0.734747 S\n0.759254 0.272078 0.759254 S\n0.759254 0.759254 0.272078 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"S"
],
"chemical_system": "Ni-S-Zn",
"density": 4.079104076288741,
"density_atomic": 0.05736351978554907,
"volume": 226.62486626692214,
"volume_molar": 10.498206495196776,
"formula_full": "Zn1 Ni4 S8",
"formula_reduced": "Zn(NiS2)4",
"formula_anonymous": "AB4C8",
"energy": -64.90027852,
"energy_per_atom": -4.992329116923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.87627852000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.783000Z",
"spacegroup": 166
},
{
"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
}
]
}