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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=47",
"results": [
{
"id": "mp-579677",
"created_at": "2022-09-04T14:43:54.995000Z",
"structure_string": "Zn2 B6 Ir8\n1.0\n2.814618 0.000000 0.000000\n0.000000 2.845184 0.000000\n0.000000 0.000000 23.503854\nZn B Ir\n2 6 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.375769 B\n0.000000 0.000000 0.121336 B\n0.000000 0.000000 0.878664 B\n0.000000 0.500000 0.238754 B\n0.000000 0.500000 0.761246 B\n0.500000 0.000000 0.624231 B\n0.500000 0.500000 0.916481 Ir\n0.500000 0.000000 0.195622 Ir\n0.000000 0.000000 0.693946 Ir\n0.500000 0.000000 0.804378 Ir\n0.500000 0.500000 0.083519 Ir\n0.000000 0.000000 0.306054 Ir\n0.000000 0.500000 0.416244 Ir\n0.000000 0.500000 0.583756 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"B",
"Ir"
],
"chemical_system": "B-Ir-Zn",
"density": 15.292694097330237,
"density_atomic": 0.0850062941335116,
"volume": 188.2213565841403,
"volume_molar": 7.0843468961740355,
"formula_full": "Zn2 B6 Ir8",
"formula_reduced": "ZnB3Ir4",
"formula_anonymous": "AB3C4",
"energy": -117.68259404,
"energy_per_atom": -7.3551621275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.68259404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.009000Z",
"spacegroup": 47
},
{
"id": "mp-765729",
"created_at": "2022-09-04T14:43:54.992407Z",
"structure_string": "Co6 O9 F3\n1.0\n3.170658 4.202011 0.000000\n-3.170658 4.202011 0.000000\n0.000000 2.319000 6.300484\nCo O F\n6 9 3\ndirect\n0.666935 0.667262 0.834630 Co\n0.641890 0.689078 0.334071 Co\n0.310922 0.358110 0.665929 Co\n0.332738 0.333065 0.165370 Co\n0.013714 0.986286 0.500000 Co\n0.026783 0.973217 0.000000 Co\n0.552610 0.578024 0.630880 O\n0.903652 0.891607 0.295255 O\n0.240819 0.227059 0.962328 O\n0.421976 0.447390 0.369120 O\n0.772941 0.759181 0.037672 O\n0.108393 0.096348 0.704745 O\n0.357492 0.974468 0.332718 O\n0.025532 0.642508 0.667282 O\n0.317020 0.682980 0.000000 O\n0.945470 0.364604 0.344348 F\n0.635396 0.054530 0.655652 F\n0.725716 0.274284 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.485419415457791,
"density_atomic": 0.10721659523234282,
"volume": 167.88445819411865,
"volume_molar": 5.616799103673989,
"formula_full": "Co6 O9 F3",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -115.95549265,
"energy_per_atom": -6.441971813888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.55849265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0092095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.272000Z",
"spacegroup": 5
},
{
"id": "mp-1183683",
"created_at": "2022-09-04T14:43:56.769002Z",
"structure_string": "Co3 H1\n1.0\n0.000000 2.670718 2.670718\n2.670718 0.000000 2.670718\n2.670718 2.670718 0.000000\nCo H\n3 1\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"H"
],
"chemical_system": "Co-H",
"density": 7.749704415247215,
"density_atomic": 0.1049895067222612,
"volume": 38.09904556063477,
"volume_molar": 5.7359453796948925,
"formula_full": "Co3 H1",
"formula_reduced": "Co3H",
"formula_anonymous": "AB3",
"energy": -22.6904122,
"energy_per_atom": -5.67260305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.5114122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1346197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.842000Z",
"spacegroup": 225
},
{
"id": "mp-1228756",
"created_at": "2022-09-04T14:43:55.018697Z",
"structure_string": "As1 Pd6 Pb1\n1.0\n7.492313 -2.275483 0.000000\n7.492313 2.275483 0.000000\n6.801228 0.000000 3.880190\nAs Pd Pb\n1 6 1\ndirect\n0.000000 0.000000 0.000000 As\n0.632819 0.632819 0.632819 Pd\n0.115893 0.115893 0.115893 Pd\n0.884107 0.884107 0.884107 Pd\n0.367181 0.367181 0.367181 Pd\n0.244342 0.244342 0.244342 Pd\n0.755658 0.755658 0.755658 Pd\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"As",
"Pd",
"Pb"
],
"chemical_system": "As-Pb-Pd",
"density": 11.554926763365819,
"density_atomic": 0.06046687046470844,
"volume": 132.30385397023664,
"volume_molar": 9.959405396240625,
"formula_full": "As1 Pd6 Pb1",
"formula_reduced": "AsPd6Pb",
"formula_anonymous": "ABC6",
"energy": -41.23406659,
"energy_per_atom": -5.15425832375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.23406659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.858000Z",
"spacegroup": 166
},
{
"id": "mp-1036395",
"created_at": "2022-09-04T14:43:54.309169Z",
"structure_string": "Mg14 Al1 Cd1 O16\n1.0\n4.317932 0.000000 0.000000\n0.000000 8.623245 0.000000\n0.000000 0.000000 8.653271\nMg Al Cd O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.752322 0.000000 Mg\n0.500000 0.247678 0.000000 Mg\n0.500000 0.749478 0.500000 Mg\n0.500000 0.250522 0.500000 Mg\n0.500000 0.000000 0.749000 Mg\n0.500000 0.500000 0.744971 Mg\n0.500000 0.000000 0.251000 Mg\n0.500000 0.500000 0.255029 Mg\n0.000000 0.749446 0.746947 Mg\n0.000000 0.250554 0.746947 Mg\n0.000000 0.749446 0.253053 Mg\n0.000000 0.250554 0.253053 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.761872 O\n0.000000 0.500000 0.727801 O\n0.000000 0.000000 0.238128 O\n0.000000 0.500000 0.272199 O\n0.500000 0.751555 0.750331 O\n0.500000 0.248445 0.750331 O\n0.500000 0.751555 0.249669 O\n0.500000 0.248445 0.249669 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.788184 0.000000 O\n0.000000 0.211816 0.000000 O\n0.000000 0.758030 0.500000 O\n0.000000 0.241970 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Cd",
"O"
],
"chemical_system": "Al-Cd-Mg-O",
"density": 3.791361910270223,
"density_atomic": 0.0993168986325153,
"volume": 322.2009591580575,
"volume_molar": 6.063561028302605,
"formula_full": "Mg14 Al1 Cd1 O16",
"formula_reduced": "Mg14AlCdO16",
"formula_anonymous": "ABC14D16",
"energy": -198.05419648,
"energy_per_atom": -6.18919364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.06219648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.518000Z",
"spacegroup": 47
},
{
"id": "mp-1079921",
"created_at": "2022-09-04T14:43:55.530863Z",
"structure_string": "Ho2 Ni2 Ge6\n1.0\n2.051462 -10.781892 0.000000\n2.051462 10.781892 0.000000\n0.000000 0.000000 4.090152\nHo Ni Ge\n2 2 6\ndirect\n0.168791 0.831209 0.500000 Ho\n0.831209 0.168791 0.500000 Ho\n0.389346 0.610654 0.000000 Ni\n0.610654 0.389346 0.000000 Ni\n0.283137 0.716863 0.000000 Ge\n0.716863 0.283137 0.000000 Ge\n0.442508 0.557492 0.500000 Ge\n0.557492 0.442508 0.500000 Ge\n0.057601 0.942399 0.000000 Ge\n0.942399 0.057601 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ho-Ni",
"density": 8.104475391750773,
"density_atomic": 0.05526779048283793,
"volume": 180.93721338661544,
"volume_molar": 10.896293677363547,
"formula_full": "Ho2 Ni2 Ge6",
"formula_reduced": "HoNiGe3",
"formula_anonymous": "ABC3",
"energy": -54.10823922,
"energy_per_atom": -5.4108239220000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.10823922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.444000Z",
"spacegroup": 65
},
{
"id": "mp-865147",
"created_at": "2022-09-04T14:43:54.403380Z",
"structure_string": "Be2 Cu1 Ru1\n1.0\n0.000000 2.729949 2.729949\n2.729949 0.000000 2.729949\n2.729949 2.729949 0.000000\nBe Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cu",
"Ru"
],
"chemical_system": "Be-Cu-Ru",
"density": 7.453362852238523,
"density_atomic": 0.09830291456722422,
"volume": 40.69055345520411,
"volume_molar": 6.126106012738588,
"formula_full": "Be2 Cu1 Ru1",
"formula_reduced": "Be2CuRu",
"formula_anonymous": "ABC2",
"energy": -21.84533658,
"energy_per_atom": -5.461334145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.84533658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.112000Z",
"spacegroup": 225
},
{
"id": "mp-1193543",
"created_at": "2022-09-04T14:43:55.048665Z",
"structure_string": "Nb8 Ni2 Se16\n1.0\n3.490584 -6.045870 0.000000\n3.490584 6.045870 0.000000\n0.000000 0.000000 12.628141\nNb Ni Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.507516 0.015032 0.250000 Nb\n0.984968 0.492484 0.250000 Nb\n0.507516 0.492484 0.250000 Nb\n0.492484 0.984968 0.750000 Nb\n0.015032 0.507516 0.750000 Nb\n0.492484 0.507516 0.750000 Nb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.888284 Se\n0.666667 0.333333 0.111716 Se\n0.666667 0.333333 0.388284 Se\n0.333333 0.666667 0.611716 Se\n0.168007 0.831993 0.382038 Se\n0.168007 0.336014 0.382038 Se\n0.663986 0.831993 0.382038 Se\n0.831993 0.168007 0.617962 Se\n0.831993 0.663986 0.617962 Se\n0.336014 0.168007 0.617962 Se\n0.831993 0.168007 0.882038 Se\n0.831993 0.663986 0.882038 Se\n0.336014 0.168007 0.882038 Se\n0.168007 0.831993 0.117962 Se\n0.168007 0.336014 0.117962 Se\n0.663986 0.831993 0.117962 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"Se"
],
"chemical_system": "Nb-Ni-Se",
"density": 6.617239475730395,
"density_atomic": 0.04878058807538414,
"volume": 532.9989043965672,
"volume_molar": 12.345363181545812,
"formula_full": "Nb8 Ni2 Se16",
"formula_reduced": "Nb4NiSe8",
"formula_anonymous": "AB4C8",
"energy": -176.49067857999998,
"energy_per_atom": -6.788103022307691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.93867858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.572659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.392000Z",
"spacegroup": 194
},
{
"id": "mp-1225612",
"created_at": "2022-09-04T14:43:55.940528Z",
"structure_string": "Dy1 Fe1 Ni4\n1.0\n2.465486 -4.270347 0.000000\n2.465486 4.270347 0.000000\n0.000000 0.000000 3.931027\nDy Fe Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Dy\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 Ni\n0.665995 0.832998 0.500000 Ni\n0.167002 0.832998 0.500000 Ni\n0.167002 0.334005 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"Ni"
],
"chemical_system": "Dy-Fe-Ni",
"density": 9.089903186671165,
"density_atomic": 0.07248522992058616,
"volume": 82.77548414447355,
"volume_molar": 8.308093616586131,
"formula_full": "Dy1 Fe1 Ni4",
"formula_reduced": "DyFeNi4",
"formula_anonymous": "ABC4",
"energy": -37.72109927,
"energy_per_atom": -6.286849878333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.72109927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0255467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.025000Z",
"spacegroup": 187
},
{
"id": "mp-20451",
"created_at": "2022-09-04T14:43:55.986498Z",
"structure_string": "La3 In3 Pt3\n1.0\n3.888728 -6.735475 0.000000\n3.888728 6.735475 0.000000\n0.000000 0.000000 4.189059\nLa In Pt\n3 3 3\ndirect\n0.414438 0.414438 0.500000 La\n0.000000 0.585562 0.500000 La\n0.585562 0.000000 0.500000 La\n0.753828 0.753828 0.000000 In\n0.246172 0.000000 0.000000 In\n0.000000 0.246172 0.000000 In\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"La",
"In",
"Pt"
],
"chemical_system": "In-La-Pt",
"density": 10.188450984853517,
"density_atomic": 0.041012877511832815,
"volume": 219.44327113851907,
"volume_molar": 14.683536307011192,
"formula_full": "La3 In3 Pt3",
"formula_reduced": "LaInPt",
"formula_anonymous": "ABC",
"energy": -50.11935631,
"energy_per_atom": -5.568817367777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.11935631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.183000Z",
"spacegroup": 189
},
{
"id": "mp-1210657",
"created_at": "2022-09-04T14:43:55.061144Z",
"structure_string": "Mg1 Mn6 Sn6\n1.0\n2.722850 -4.716115 0.000000\n2.722850 4.716115 0.000000\n0.000000 0.000000 8.993734\nMg Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.249089 Mn\n0.500000 0.000000 0.750911 Mn\n0.000000 0.500000 0.249089 Mn\n0.000000 0.500000 0.750911 Mn\n0.500000 0.500000 0.249089 Mn\n0.500000 0.500000 0.750911 Mn\n0.000000 0.000000 0.325756 Sn\n0.000000 0.000000 0.674244 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Sn"
],
"chemical_system": "Mg-Mn-Sn",
"density": 7.664907115749357,
"density_atomic": 0.056281441781297126,
"volume": 230.98200025714385,
"volume_molar": 10.700047065960586,
"formula_full": "Mg1 Mn6 Sn6",
"formula_reduced": "Mg(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -80.70579076,
"energy_per_atom": -6.208137750769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70579076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8407181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.965000Z",
"spacegroup": 191
},
{
"id": "mp-1220226",
"created_at": "2022-09-04T14:43:57.133637Z",
"structure_string": "Nd1 B4 Rh7\n1.0\n0.000000 0.000000 -2.923982\n-2.785139 -4.824004 0.000000\n-8.362399 4.828033 0.000000\nNd B Rh\n1 4 7\ndirect\n0.000000 0.000028 0.000000 Nd\n0.000000 0.999370 0.333476 B\n0.000000 0.500544 0.832703 B\n0.000000 0.500544 0.167297 B\n0.000000 0.999370 0.666524 B\n0.500000 0.005625 0.500000 Rh\n0.500000 0.500935 0.000000 Rh\n0.500000 0.255002 0.256587 Rh\n0.500000 0.741539 0.740394 Rh\n0.500000 0.741539 0.259606 Rh\n0.500000 0.255002 0.743413 Rh\n0.000000 0.500300 0.500000 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"B",
"Rh"
],
"chemical_system": "B-Nd-Rh",
"density": 9.585153381732049,
"density_atomic": 0.07630083950049149,
"volume": 157.272188334477,
"volume_molar": 7.892627131528754,
"formula_full": "Nd1 B4 Rh7",
"formula_reduced": "NdB4Rh7",
"formula_anonymous": "AB4C7",
"energy": -86.90324418,
"energy_per_atom": -7.241937015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.90324418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8855757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.916000Z",
"spacegroup": 47
}
]
}