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=11511",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11509",
"results": [
{
"id": "mp-540782",
"created_at": "2022-09-04T14:41:02.793160Z",
"structure_string": "V16 As12\n1.0\n1.697123 -6.847411 0.000000\n1.697123 6.847411 0.000000\n0.000000 0.000000 18.020252\nV As\n16 12\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.058413 0.941587 0.750000 V\n0.941587 0.058413 0.250000 V\n0.733490 0.266510 0.163224 V\n0.266510 0.733490 0.836776 V\n0.266510 0.733490 0.663224 V\n0.733490 0.266510 0.336776 V\n0.534769 0.465231 0.116572 V\n0.465231 0.534769 0.883428 V\n0.465231 0.534769 0.616572 V\n0.534769 0.465231 0.383428 V\n0.663526 0.336474 0.972041 V\n0.336474 0.663526 0.027959 V\n0.336474 0.663526 0.472041 V\n0.663526 0.336474 0.527959 V\n0.418619 0.581381 0.750000 As\n0.581381 0.418619 0.250000 As\n0.697040 0.302960 0.750000 As\n0.302960 0.697040 0.250000 As\n0.901938 0.098062 0.117632 As\n0.098062 0.901938 0.882368 As\n0.098062 0.901938 0.617632 As\n0.901938 0.098062 0.382368 As\n0.839965 0.160035 0.924327 As\n0.160035 0.839965 0.075673 As\n0.160035 0.839965 0.424327 As\n0.839965 0.160035 0.575673 As\n",
"nsites": 28,
"nelements": 2,
"elements": [
"V",
"As"
],
"chemical_system": "As-V",
"density": 6.796112500384511,
"density_atomic": 0.0668540097434729,
"volume": 418.8230460287941,
"volume_molar": 9.00789763113342,
"formula_full": "V16 As12",
"formula_reduced": "V4As3",
"formula_anonymous": "A3B4",
"energy": -214.5874798,
"energy_per_atom": -7.663838564285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.5874798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.133362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.842000Z",
"spacegroup": 63
},
{
"id": "mp-1096992",
"created_at": "2022-09-04T14:41:02.796536Z",
"structure_string": "Hg4\n1.0\n-3.227143 3.227143 3.344697\n3.227143 -3.227143 3.344697\n3.227143 3.227143 -3.344697\nHg\n4\ndirect\n0.875000 0.329267 0.954267 Hg\n0.375000 0.920733 0.045733 Hg\n0.670733 0.625000 0.545733 Hg\n0.079267 0.125000 0.454267 Hg\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 9.562361874033742,
"density_atomic": 0.02870825525868141,
"volume": 139.33274467421336,
"volume_molar": 20.97703502263133,
"formula_full": "Hg4",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -1.10181619,
"energy_per_atom": -0.2754540475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.10181619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.390000Z",
"spacegroup": 122
},
{
"id": "mp-1205124",
"created_at": "2022-09-04T14:41:02.836185Z",
"structure_string": "Ho10 Si20 Ir8\n1.0\n12.617723 0.000000 0.000000\n0.000000 12.617723 0.000000\n0.000000 0.000000 4.260128\nHo Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.675522 0.175522 0.500000 Ho\n0.324478 0.824478 0.500000 Ho\n0.175522 0.324478 0.500000 Ho\n0.824478 0.675522 0.500000 Ho\n0.883902 0.383902 0.500000 Ho\n0.116098 0.616098 0.500000 Ho\n0.383902 0.116098 0.500000 Ho\n0.616098 0.883902 0.500000 Ho\n0.565683 0.065683 0.000000 Si\n0.434317 0.934317 0.000000 Si\n0.065683 0.434317 0.000000 Si\n0.934317 0.565683 0.000000 Si\n0.663803 0.700702 0.000000 Si\n0.336197 0.299298 0.000000 Si\n0.163803 0.799298 0.000000 Si\n0.836197 0.200702 0.000000 Si\n0.299298 0.663803 0.000000 Si\n0.700702 0.336197 0.000000 Si\n0.200702 0.163803 0.000000 Si\n0.799298 0.836197 0.000000 Si\n0.656512 0.503493 0.500000 Si\n0.343488 0.496507 0.500000 Si\n0.156512 0.996507 0.500000 Si\n0.843488 0.003493 0.500000 Si\n0.496507 0.656512 0.500000 Si\n0.503493 0.343488 0.500000 Si\n0.003493 0.156512 0.500000 Si\n0.996507 0.843488 0.500000 Si\n0.745702 0.520449 0.000000 Ir\n0.254298 0.479551 0.000000 Ir\n0.245702 0.979551 0.000000 Ir\n0.754298 0.020449 0.000000 Ir\n0.479551 0.745702 0.000000 Ir\n0.520449 0.254298 0.000000 Ir\n0.020449 0.245702 0.000000 Ir\n0.979551 0.754298 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Ir"
],
"chemical_system": "Ho-Ir-Si",
"density": 9.178059258794256,
"density_atomic": 0.056027206664262204,
"volume": 678.2419160696596,
"volume_molar": 10.748600757641043,
"formula_full": "Ho10 Si20 Ir8",
"formula_reduced": "Ho5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -257.61457087,
"energy_per_atom": -6.779330812368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.03457087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.186000Z",
"spacegroup": 127
},
{
"id": "mp-1217294",
"created_at": "2022-09-04T14:41:02.799376Z",
"structure_string": "Th2 Cu1 Si3\n1.0\n2.073300 -3.591062 0.000000\n2.073300 3.591062 0.000000\n0.000000 0.000000 8.148380\nTh Cu Si\n2 1 3\ndirect\n0.333333 0.666667 0.254446 Th\n0.333333 0.666667 0.745554 Th\n0.666667 0.333333 0.000000 Cu\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Th",
"density": 8.37390549296534,
"density_atomic": 0.04944984442208646,
"volume": 121.3350632367235,
"volume_molar": 12.178280498917502,
"formula_full": "Th2 Cu1 Si3",
"formula_reduced": "Th2CuSi3",
"formula_anonymous": "AB2C3",
"energy": -39.15410571,
"energy_per_atom": -6.5256842850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.36710571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.122000Z",
"spacegroup": 187
},
{
"id": "mp-1183227",
"created_at": "2022-09-04T14:42:00.987350Z",
"structure_string": "Ag1 Au1\n1.0\n1.468806 -2.544046 0.000000\n1.468806 2.544046 0.000000\n0.000000 0.000000 4.828324\nAg Au\n1 1\ndirect\n0.333333 0.666667 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Au"
],
"chemical_system": "Ag-Au",
"density": 14.028065961543124,
"density_atomic": 0.05542608418147444,
"volume": 36.0840934288567,
"volume_molar": 10.865174491278305,
"formula_full": "Ag1 Au1",
"formula_reduced": "AgAu",
"formula_anonymous": "AB",
"energy": -6.17619639,
"energy_per_atom": -3.088098195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.17619639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.950000Z",
"spacegroup": 187
},
{
"id": "mp-17089",
"created_at": "2022-09-04T14:41:02.839100Z",
"structure_string": "K6 Eu2 P4 O16\n1.0\n5.748652 0.000000 0.000000\n0.000000 7.557662 0.000000\n0.000000 0.207297 9.681865\nK Eu P O\n6 2 4 16\ndirect\n0.250000 0.357500 0.911399 K\n0.250000 0.506587 0.307794 K\n0.750000 0.199897 0.414907 K\n0.750000 0.493413 0.692206 K\n0.250000 0.800103 0.585093 K\n0.750000 0.642500 0.088601 K\n0.750000 0.994058 0.790072 Eu\n0.250000 0.005942 0.209928 Eu\n0.750000 0.191425 0.071855 P\n0.250000 0.808575 0.928145 P\n0.250000 0.234638 0.588035 P\n0.750000 0.765362 0.411965 P\n0.972123 0.846137 0.341953 O\n0.472123 0.153863 0.658047 O\n0.027877 0.153863 0.658047 O\n0.527877 0.846137 0.341953 O\n0.250000 0.437112 0.603907 O\n0.750000 0.562888 0.396093 O\n0.250000 0.010575 0.953449 O\n0.750000 0.989425 0.046551 O\n0.250000 0.714534 0.073418 O\n0.750000 0.285466 0.926582 O\n0.250000 0.182574 0.433000 O\n0.029149 0.755301 0.845126 O\n0.470851 0.755301 0.845126 O\n0.970851 0.244699 0.154874 O\n0.529149 0.244699 0.154874 O\n0.750000 0.817426 0.567000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-K-O-P",
"density": 3.6255174648673147,
"density_atomic": 0.06656493687038934,
"volume": 420.64187718707933,
"volume_molar": 9.047016407040086,
"formula_full": "K6 Eu2 P4 O16",
"formula_reduced": "K3Eu(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -207.43099648,
"energy_per_atom": -7.408249874285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.43899648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.863000Z",
"spacegroup": 11
},
{
"id": "mp-1388393",
"created_at": "2022-09-04T14:41:02.851689Z",
"structure_string": "Y2 Cr4 O8\n1.0\n5.478870 -3.189618 0.000000\n5.478870 3.189618 0.000000\n3.621980 0.000000 5.203167\nY Cr O\n2 4 8\ndirect\n0.621843 0.621843 0.621843 Y\n0.378157 0.378157 0.378157 Y\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.763405 0.203023 0.763405 O\n0.236595 0.236595 0.796977 O\n0.796977 0.236595 0.236595 O\n0.240287 0.240287 0.240287 O\n0.763405 0.763405 0.203023 O\n0.236595 0.796977 0.236595 O\n0.203023 0.763405 0.763405 O\n0.759713 0.759713 0.759713 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Cr",
"O"
],
"chemical_system": "Cr-O-Y",
"density": 4.691464273172884,
"density_atomic": 0.07698402352599276,
"volume": 181.85591449728608,
"volume_molar": 7.822585108151295,
"formula_full": "Y2 Cr4 O8",
"formula_reduced": "YCr2O4",
"formula_anonymous": "AB2C4",
"energy": -128.31264592,
"energy_per_atom": -9.165188994285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.82064592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.291000Z",
"spacegroup": 166
},
{
"id": "mp-1205490",
"created_at": "2022-09-04T14:41:02.859580Z",
"structure_string": "La3 Ag4 Sn4\n1.0\n-2.389034 3.751898 7.913284\n2.389034 -3.751898 7.913284\n2.389034 3.751898 -7.913284\nLa Ag Sn\n3 4 4\ndirect\n0.369131 0.869131 0.500000 La\n0.630869 0.130869 0.500000 La\n0.000000 0.000000 0.000000 La\n0.639369 0.330989 0.308380 Ag\n0.360631 0.669011 0.691620 Ag\n0.022608 0.330989 0.691620 Ag\n0.977392 0.669011 0.308380 Ag\n0.216195 0.216195 0.000000 Sn\n0.783805 0.783805 0.000000 Sn\n0.692038 0.500000 0.192038 Sn\n0.307962 0.500000 0.807962 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Ag",
"Sn"
],
"chemical_system": "Ag-La-Sn",
"density": 7.743341851872866,
"density_atomic": 0.038770605874213125,
"volume": 283.720095468414,
"volume_molar": 15.532748648649338,
"formula_full": "La3 Ag4 Sn4",
"formula_reduced": "La3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -48.68045526,
"energy_per_atom": -4.425495932727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.68045526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0204889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.011000Z",
"spacegroup": 71
},
{
"id": "mp-1247539",
"created_at": "2022-09-04T14:41:02.865342Z",
"structure_string": "Mo2 Se2 N2\n1.0\n3.424613 0.000000 0.000000\n0.000000 3.424613 0.000000\n0.000000 0.000000 8.547188\nMo Se N\n2 2 2\ndirect\n0.500000 0.000000 0.127838 Mo\n0.000000 0.500000 0.872162 Mo\n0.500000 0.000000 0.692895 Se\n0.000000 0.500000 0.307105 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mo",
"Se",
"N"
],
"chemical_system": "Mo-N-Se",
"density": 6.258643236796837,
"density_atomic": 0.0598556280189706,
"volume": 100.24120034457519,
"volume_molar": 10.061110307106539,
"formula_full": "Mo2 Se2 N2",
"formula_reduced": "MoSeN",
"formula_anonymous": "ABC",
"energy": -47.54824301,
"energy_per_atom": -7.924707168333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.88224301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8359443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.636000Z",
"spacegroup": 129
},
{
"id": "mp-1224949",
"created_at": "2022-09-04T14:41:02.867046Z",
"structure_string": "Fe1 Cu1 S2\n1.0\n3.636719 0.000000 0.000000\n0.000000 3.636719 0.000000\n0.000000 0.000000 5.323164\nFe Cu S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.266380 S\n0.500000 0.000000 0.733620 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.328580782538094,
"density_atomic": 0.05681599985284227,
"volume": 70.40270364616133,
"volume_molar": 10.59937478104372,
"formula_full": "Fe1 Cu1 S2",
"formula_reduced": "FeCuS2",
"formula_anonymous": "ABC2",
"energy": -22.28154789,
"energy_per_atom": -5.5703869725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.27554789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5905398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.949000Z",
"spacegroup": 115
},
{
"id": "mp-1009827",
"created_at": "2022-09-04T14:41:06.749580Z",
"structure_string": "Ba1 Si2\n1.0\n-2.431341 2.431341 4.442865\n2.431341 -2.431341 4.442865\n2.431341 2.431341 -4.442865\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.621899 0.621899 0.000000 Si\n0.378101 0.378101 0.000000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 3.058515756360203,
"density_atomic": 0.028556593465323916,
"volume": 105.05454733747848,
"volume_molar": 21.088442384812623,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy": -12.271008100000005,
"energy_per_atom": -4.090336033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.4130081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.170000Z",
"spacegroup": 139
},
{
"id": "mp-1184278",
"created_at": "2022-09-04T14:41:02.891686Z",
"structure_string": "Ga2 Pd6\n1.0\n2.807002 -4.861870 0.000000\n2.807002 4.861870 0.000000\n0.000000 0.000000 4.456150\nGa Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.168400 0.336800 0.250000 Pd\n0.663200 0.831600 0.250000 Pd\n0.168400 0.831600 0.250000 Pd\n0.831600 0.663200 0.750000 Pd\n0.336800 0.168400 0.750000 Pd\n0.831600 0.168400 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd",
"density": 10.621206517836171,
"density_atomic": 0.06577398057348821,
"volume": 121.628642971695,
"volume_molar": 9.15581010529165,
"formula_full": "Ga2 Pd6",
"formula_reduced": "GaPd3",
"formula_anonymous": "AB3",
"energy": -40.77193237,
"energy_per_atom": -5.09649154625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.77193237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.013000Z",
"spacegroup": 194
}
]
}