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=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=52",
"results": [
{
"id": "mp-1079242",
"created_at": "2022-09-04T14:39:07.727949Z",
"structure_string": "Dy3 Cd3 Ga3\n1.0\n3.632426 -6.291546 0.000000\n3.632426 6.291546 0.000000\n0.000000 0.000000 4.397992\nDy Cd Ga\n3 3 3\ndirect\n0.422659 0.422659 0.500000 Dy\n0.577341 0.000000 0.500000 Dy\n0.000000 0.577341 0.500000 Dy\n0.752506 0.752506 0.000000 Cd\n0.247494 0.000000 0.000000 Cd\n0.000000 0.247494 0.000000 Cd\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Dy",
"Cd",
"Ga"
],
"chemical_system": "Cd-Dy-Ga",
"density": 8.540629660450582,
"density_atomic": 0.04477173524263873,
"volume": 201.01968242295814,
"volume_molar": 13.45076470090613,
"formula_full": "Dy3 Cd3 Ga3",
"formula_reduced": "DyCdGa",
"formula_anonymous": "ABC",
"energy": -30.28999064,
"energy_per_atom": -3.3655545155555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28999064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.877000Z",
"spacegroup": 189
},
{
"id": "mp-558423",
"created_at": "2022-09-04T14:39:07.493379Z",
"structure_string": "Sm8 I12 O2\n1.0\n4.943030 -8.561579 0.000000\n4.943030 8.561579 0.000000\n0.000000 0.000000 8.474979\nSm I O\n8 12 2\ndirect\n0.201754 0.798246 0.068938 Sm\n0.798246 0.596491 0.568938 Sm\n0.596491 0.798246 0.068938 Sm\n0.666667 0.333333 0.260955 Sm\n0.403509 0.201754 0.568938 Sm\n0.333333 0.666667 0.760955 Sm\n0.798246 0.201754 0.568938 Sm\n0.201754 0.403509 0.068938 Sm\n0.472743 0.945486 0.386281 I\n0.134936 0.865064 0.698560 I\n0.134936 0.269872 0.698560 I\n0.865064 0.134936 0.198560 I\n0.054514 0.527257 0.386281 I\n0.269872 0.134936 0.198560 I\n0.865064 0.730128 0.198560 I\n0.945486 0.472743 0.886281 I\n0.527257 0.054514 0.886281 I\n0.527257 0.472743 0.886281 I\n0.472743 0.527257 0.386281 I\n0.730128 0.865064 0.698560 I\n0.666667 0.333333 0.545619 O\n0.333333 0.666667 0.045619 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"I",
"O"
],
"chemical_system": "I-O-Sm",
"density": 6.383891310376061,
"density_atomic": 0.030669517227713546,
"volume": 717.324626816114,
"volume_molar": 19.63559033318686,
"formula_full": "Sm8 I12 O2",
"formula_reduced": "Sm4I6O",
"formula_anonymous": "AB4C6",
"energy": -102.14071998,
"energy_per_atom": -4.642759999090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.21871998000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.002092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.929000Z",
"spacegroup": 186
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh-Tb",
"density": 7.766612802679243,
"density_atomic": 0.036784039317501106,
"volume": 652.4568928617168,
"volume_molar": 16.371613536022906,
"formula_full": "Tb16 Mg4 Rh4",
"formula_reduced": "Tb4MgRh",
"formula_anonymous": "ABC4",
"energy": -119.40547034,
"energy_per_atom": -4.975227930833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.40547034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0713041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
},
{
"id": "mp-1184644",
"created_at": "2022-09-04T14:39:07.295768Z",
"structure_string": "Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Tl",
"In"
],
"chemical_system": "Ho-In-Tl",
"density": 10.041209960417506,
"density_atomic": 0.03726583000891733,
"volume": 107.33693571410703,
"volume_molar": 16.159953390435593,
"formula_full": "Ho2 Tl1 In1",
"formula_reduced": "Ho2TlIn",
"formula_anonymous": "ABC2",
"energy": -15.80827252,
"energy_per_atom": -3.95206813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.80827252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.111000Z",
"spacegroup": 225
},
{
"id": "mp-1008224",
"created_at": "2022-09-04T14:39:08.010783Z",
"structure_string": "Cr1 Co2 Si1\n1.0\n0.000000 2.817766 2.817766\n2.817766 0.000000 2.817766\n2.817766 2.817766 0.000000\nCr Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Co",
"Si"
],
"chemical_system": "Co-Cr-Si",
"density": 7.346076125461993,
"density_atomic": 0.08939541033277607,
"volume": 44.74502645169284,
"volume_molar": 6.73652119005044,
"formula_full": "Cr1 Co2 Si1",
"formula_reduced": "CrCo2Si",
"formula_anonymous": "ABC2",
"energy": -30.52178529,
"energy_per_atom": -7.6304463225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.59278529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.047000Z",
"spacegroup": 225
},
{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.628435231564619,
"density_atomic": 0.11398515654616032,
"volume": 280.7383081238392,
"volume_molar": 5.283267525768785,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86008266,
"energy_per_atom": -6.276877583125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.95808266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0145107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.049000Z",
"spacegroup": 1
},
{
"id": "mp-1025280",
"created_at": "2022-09-04T14:39:07.231418Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 4.931293309587092,
"density_atomic": 0.06732220858933147,
"volume": 103.97757510750009,
"volume_molar": 8.945251331154823,
"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -42.01614041,
"energy_per_atom": -6.0023057728571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.71814041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.848000Z",
"spacegroup": 139
},
{
"id": "mp-1192299",
"created_at": "2022-09-04T14:39:06.312692Z",
"structure_string": "Sb8 Br2 O12\n1.0\n2.069363 9.582824 0.000000\n-2.069363 9.582824 0.000000\n0.000000 3.594375 10.253383\nSb Br O\n8 2 12\ndirect\n0.266948 0.266948 0.823826 Sb\n0.733052 0.733052 0.176174 Sb\n0.497057 0.497057 0.716613 Sb\n0.502943 0.502943 0.283387 Sb\n0.079272 0.079272 0.023679 Sb\n0.920728 0.920728 0.976321 Sb\n0.309978 0.309978 0.345754 Sb\n0.690022 0.690022 0.654246 Sb\n0.108550 0.108550 0.484315 Br\n0.891450 0.891450 0.515685 Br\n0.265634 0.265634 0.198669 O\n0.734366 0.734366 0.801331 O\n0.032186 0.032186 0.219674 O\n0.967814 0.967814 0.780326 O\n0.430021 0.430021 0.914868 O\n0.569979 0.569979 0.085132 O\n0.203360 0.203360 0.702960 O\n0.796640 0.796640 0.297040 O\n0.186257 0.186257 0.000072 O\n0.813743 0.813743 0.999928 O\n0.414800 0.414800 0.223269 O\n0.585200 0.585200 0.776731 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"Br",
"O"
],
"chemical_system": "Br-O-Sb",
"density": 5.414099236301328,
"density_atomic": 0.054099756887603705,
"volume": 406.6561712228513,
"volume_molar": 11.13154865466669,
"formula_full": "Sb8 Br2 O12",
"formula_reduced": "Sb4BrO6",
"formula_anonymous": "AB4C6",
"energy": -131.05899256,
"energy_per_atom": -5.957226934545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.74699256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0703868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.715000Z",
"spacegroup": 12
},
{
"id": "mp-1186218",
"created_at": "2022-09-04T14:39:05.916407Z",
"structure_string": "Nb3 Os1\n1.0\n0.000000 3.242228 3.242228\n3.242228 0.000000 3.242228\n3.242228 3.242228 0.000000\nNb Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Os"
],
"chemical_system": "Nb-Os",
"density": 11.423894649291636,
"density_atomic": 0.058681247718436684,
"volume": 68.16487643876846,
"volume_molar": 10.262462020056779,
"formula_full": "Nb3 Os1",
"formula_reduced": "Nb3Os",
"formula_anonymous": "AB3",
"energy": -42.46384997,
"energy_per_atom": -10.6159624925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.46384997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.856000Z",
"spacegroup": 225
},
{
"id": "mp-1074201",
"created_at": "2022-09-04T14:39:07.711545Z",
"structure_string": "Mg8 Si14\n1.0\n3.754041 0.000000 0.000000\n0.000000 6.733362 0.000000\n0.000000 3.295988 15.381404\nMg Si\n8 14\ndirect\n0.000000 0.133292 0.070259 Mg\n0.000000 0.233243 0.487634 Mg\n0.500000 0.019660 0.634574 Mg\n0.500000 0.496617 0.333804 Mg\n0.000000 0.577770 0.152943 Mg\n0.500000 0.798787 0.820162 Mg\n0.500000 0.499938 0.581423 Mg\n0.500000 0.949115 0.417104 Mg\n0.500000 0.471980 0.020835 Si\n0.500000 0.835531 0.033180 Si\n0.000000 0.960963 0.916171 Si\n0.000000 0.510072 0.912748 Si\n0.000000 0.633701 0.440210 Si\n0.000000 0.816447 0.556306 Si\n0.500000 0.384451 0.765783 Si\n0.500000 0.879468 0.188194 Si\n0.000000 0.207745 0.302006 Si\n0.500000 0.212475 0.918484 Si\n0.000000 0.145963 0.747476 Si\n0.500000 0.257258 0.193412 Si\n0.000000 0.839342 0.290221 Si\n0.000000 0.639849 0.713482 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5097546984067223,
"density_atomic": 0.056584271171861926,
"volume": 388.80062505674016,
"volume_molar": 10.642782234853055,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -83.99819242,
"energy_per_atom": -3.8180996554545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.99219242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.993000Z",
"spacegroup": 6
},
{
"id": "mp-1218968",
"created_at": "2022-09-04T14:39:07.296211Z",
"structure_string": "Sm1 Sb1 Pt1\n1.0\n0.000000 3.476643 3.476643\n3.476643 0.000000 3.476643\n3.476643 3.476643 0.000000\nSm Sb Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb-Sm",
"density": 9.23092797094404,
"density_atomic": 0.035695294307619516,
"volume": 84.04469155363205,
"volume_molar": 16.870965422225176,
"formula_full": "Sm1 Sb1 Pt1",
"formula_reduced": "SmSbPt",
"formula_anonymous": "ABC",
"energy": -16.276160700000002,
"energy_per_atom": -5.4253869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.0841607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.949000Z",
"spacegroup": 216
},
{
"id": "mp-1202719",
"created_at": "2022-09-04T14:39:09.381346Z",
"structure_string": "Pr8 Sb16 Ir12\n1.0\n4.600532 0.000000 0.000000\n0.000000 11.091652 0.000000\n0.000000 0.000000 16.343234\nPr Sb Ir\n8 16 12\ndirect\n0.250000 0.748512 0.506706 Pr\n0.250000 0.751488 0.006706 Pr\n0.750000 0.251488 0.493294 Pr\n0.750000 0.248512 0.993294 Pr\n0.250000 0.589524 0.751337 Pr\n0.250000 0.910476 0.251337 Pr\n0.750000 0.410476 0.248663 Pr\n0.750000 0.089524 0.748663 Pr\n0.250000 0.275573 0.649670 Sb\n0.250000 0.224427 0.149670 Sb\n0.750000 0.724427 0.350330 Sb\n0.750000 0.775573 0.850330 Sb\n0.250000 0.886739 0.710205 Sb\n0.250000 0.613261 0.210205 Sb\n0.750000 0.113261 0.289795 Sb\n0.750000 0.386739 0.789795 Sb\n0.250000 0.062835 0.894551 Sb\n0.250000 0.437165 0.394551 Sb\n0.750000 0.937165 0.105449 Sb\n0.750000 0.562835 0.605449 Sb\n0.250000 0.447642 0.931515 Sb\n0.250000 0.052358 0.431515 Sb\n0.750000 0.552358 0.068485 Sb\n0.750000 0.947642 0.568485 Sb\n0.250000 0.466321 0.556270 Ir\n0.250000 0.033679 0.056270 Ir\n0.750000 0.533679 0.443730 Ir\n0.750000 0.966321 0.943730 Ir\n0.250000 0.056452 0.592155 Ir\n0.250000 0.443548 0.092155 Ir\n0.750000 0.943548 0.407845 Ir\n0.750000 0.556452 0.907845 Ir\n0.250000 0.277424 0.817638 Ir\n0.250000 0.222576 0.317638 Ir\n0.750000 0.722576 0.182362 Ir\n0.750000 0.777424 0.682362 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.716489293985505,
"density_atomic": 0.04316782931699722,
"volume": 833.9543722627047,
"volume_molar": 13.950529492176242,
"formula_full": "Pr8 Sb16 Ir12",
"formula_reduced": "Pr2Sb4Ir3",
"formula_anonymous": "A2B3C4",
"energy": -235.82039817,
"energy_per_atom": -6.5505666158333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.82039817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 62
}
]
}