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=11457",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11455",
"results": [
{
"id": "mp-1213083",
"created_at": "2022-09-04T14:48:01.621934Z",
"structure_string": "Dy4 Al18 Rh6\n1.0\n3.800465 -6.521864 0.000000\n3.800465 6.521864 0.000000\n0.000000 0.000000 9.487692\nDy Al Rh\n4 18 6\ndirect\n0.995618 0.668540 0.750000 Dy\n0.004382 0.331460 0.250000 Dy\n0.668540 0.995618 0.750000 Dy\n0.331460 0.004382 0.250000 Dy\n0.124914 0.124914 0.750000 Al\n0.875086 0.875086 0.250000 Al\n0.001385 0.334255 0.573246 Al\n0.998615 0.665745 0.426754 Al\n0.998615 0.665745 0.073246 Al\n0.334255 0.001385 0.926754 Al\n0.001385 0.334255 0.926754 Al\n0.665745 0.998615 0.073246 Al\n0.665745 0.998615 0.426754 Al\n0.334255 0.001385 0.573246 Al\n0.333899 0.333899 0.054567 Al\n0.666101 0.666101 0.945433 Al\n0.666101 0.666101 0.554567 Al\n0.333899 0.333899 0.445433 Al\n0.336994 0.547256 0.750000 Al\n0.663006 0.452744 0.250000 Al\n0.547256 0.336994 0.750000 Al\n0.452744 0.663006 0.250000 Al\n0.671961 0.328039 0.500000 Rh\n0.328039 0.671961 0.500000 Rh\n0.328039 0.671961 0.000000 Rh\n0.671961 0.328039 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Rh"
],
"chemical_system": "Al-Dy-Rh",
"density": 6.189519142394251,
"density_atomic": 0.05953316645178178,
"volume": 470.3260664402638,
"volume_molar": 10.115606340001358,
"formula_full": "Dy4 Al18 Rh6",
"formula_reduced": "Dy2(Al3Rh)3",
"formula_anonymous": "A2B3C9",
"energy": -153.30872611,
"energy_per_atom": -5.475311646785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.30872611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.101000Z",
"spacegroup": 63
},
{
"id": "mp-1517471",
"created_at": "2022-09-04T14:48:01.627569Z",
"structure_string": "Eu2 Cr1 In1 O6\n1.0\n0.000000 -4.010838 -4.010838\n4.010838 -0.000000 -4.010838\n4.010838 -4.010838 -0.000000\nEu Cr In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 In\n0.761274 0.238726 0.238726 O\n0.238726 0.761274 0.761274 O\n0.761274 0.238726 0.761274 O\n0.238726 0.761274 0.238726 O\n0.761274 0.761274 0.238726 O\n0.238726 0.238726 0.761274 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Cr",
"In",
"O"
],
"chemical_system": "Cr-Eu-In-O",
"density": 7.2928361349022035,
"density_atomic": 0.07749338673686842,
"volume": 129.04326963996758,
"volume_molar": 7.771167339025192,
"formula_full": "Eu2 Cr1 In1 O6",
"formula_reduced": "Eu2CrInO6",
"formula_anonymous": "ABC2D6",
"energy": -87.48316788,
"energy_per_atom": -8.748316788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.36216788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.036000Z",
"spacegroup": 225
},
{
"id": "mp-760447",
"created_at": "2022-09-04T14:48:01.752652Z",
"structure_string": "Tl2 Pb3 O9\n1.0\n-1.919305 1.919305 13.923814\n1.919305 -1.919305 13.923814\n1.919305 1.919305 -13.923814\nTl Pb O\n2 3 9\ndirect\n0.696571 0.696571 0.000000 Tl\n0.303429 0.303429 0.000000 Tl\n0.900220 0.900220 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.099780 0.099780 0.000000 Pb\n0.750000 0.250000 0.500000 O\n0.860748 0.360748 0.500000 O\n0.338714 0.838714 0.500000 O\n0.960626 0.460626 0.500000 O\n0.439576 0.939576 0.500000 O\n0.060424 0.560424 0.500000 O\n0.539374 0.039374 0.500000 O\n0.161286 0.661286 0.500000 O\n0.639252 0.139252 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"O"
],
"chemical_system": "O-Pb-Tl",
"density": 9.504835340226384,
"density_atomic": 0.06823730115993709,
"volume": 205.16637912138825,
"volume_molar": 8.825291530632324,
"formula_full": "Tl2 Pb3 O9",
"formula_reduced": "Tl2(PbO3)3",
"formula_anonymous": "A2B3C9",
"energy": -76.38594383,
"energy_per_atom": -5.456138845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.20294383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.009000Z",
"spacegroup": 119
},
{
"id": "mp-1226324",
"created_at": "2022-09-04T14:48:01.682913Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.342482 -3.644761 0.000000\n6.342482 3.644761 0.000000\n4.247988 0.000000 5.955330\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.125006 0.125006 0.125006 Cu\n0.874994 0.874994 0.874994 Cu\n0.500000 0.500000 0.500000 Ni\n0.257939 0.257939 0.257939 Se\n0.724845 0.259216 0.259216 Se\n0.259216 0.259216 0.724845 Se\n0.259216 0.724845 0.259216 Se\n0.742061 0.742061 0.742061 Se\n0.275155 0.740784 0.740784 Se\n0.740784 0.740784 0.275155 Se\n0.740784 0.275155 0.740784 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Cr-Cu-Ni-Se",
"density": 5.870840362877603,
"density_atomic": 0.05084683316704111,
"volume": 275.33671475679614,
"volume_molar": 11.843688947581397,
"formula_full": "Cr3 Cu2 Ni1 Se8",
"formula_reduced": "Cr3Cu2NiSe8",
"formula_anonymous": "AB2C3D8",
"energy": -77.91892431,
"energy_per_atom": -5.565637450714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.14292431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3504766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.211000Z",
"spacegroup": 166
},
{
"id": "mp-1219429",
"created_at": "2022-09-04T14:48:01.684880Z",
"structure_string": "Sc2 C1 O1\n1.0\n5.387490 -1.625664 0.000000\n5.387490 1.625664 0.000000\n4.896949 0.000000 2.772673\nSc C O\n2 1 1\ndirect\n0.246330 0.246330 0.246330 Sc\n0.753670 0.753670 0.753670 Sc\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"C",
"O"
],
"chemical_system": "C-O-Sc",
"density": 4.031788478179533,
"density_atomic": 0.0823595711974102,
"volume": 48.5675185269272,
"volume_molar": 7.312010823326586,
"formula_full": "Sc2 C1 O1",
"formula_reduced": "Sc2CO",
"formula_anonymous": "ABC2",
"energy": -35.119115019999995,
"energy_per_atom": -8.779778754999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.43211502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.182000Z",
"spacegroup": 166
},
{
"id": "mp-1214905",
"created_at": "2022-09-04T14:48:01.688313Z",
"structure_string": "Al20 Co3 B6\n1.0\n0.000000 5.678629 5.678629\n5.678629 0.000000 5.678629\n5.678629 5.678629 0.000000\nAl Co B\n20 3 6\ndirect\n0.376742 0.376742 0.376742 Al\n0.623258 0.623258 0.623258 Al\n0.376742 0.376742 0.869775 Al\n0.376742 0.869775 0.376742 Al\n0.623258 0.623258 0.130225 Al\n0.623258 0.130225 0.623258 Al\n0.869775 0.376742 0.376742 Al\n0.130225 0.623258 0.623258 Al\n0.335870 0.000000 0.000000 Al\n0.664130 0.000000 0.000000 Al\n0.000000 0.335870 0.664130 Al\n0.000000 0.664130 0.335870 Al\n0.000000 0.335870 0.000000 Al\n0.664130 0.000000 0.335870 Al\n0.000000 0.664130 0.000000 Al\n0.335870 0.000000 0.664130 Al\n0.000000 0.000000 0.335870 Al\n0.000000 0.000000 0.664130 Al\n0.664130 0.335870 0.000000 Al\n0.335870 0.664130 0.000000 Al\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.717007 0.282993 0.282993 B\n0.282993 0.717007 0.717007 B\n0.282993 0.717007 0.282993 B\n0.717007 0.282993 0.717007 B\n0.282993 0.282993 0.717007 B\n0.717007 0.717007 0.282993 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Al",
"Co",
"B"
],
"chemical_system": "Al-B-Co",
"density": 3.5424555794547166,
"density_atomic": 0.07918401418374751,
"volume": 366.2355375506113,
"volume_molar": 7.605248132565679,
"formula_full": "Al20 Co3 B6",
"formula_reduced": "Al20(CoB2)3",
"formula_anonymous": "A3B6C20",
"energy": -133.53711285,
"energy_per_atom": -4.604728029310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.53711285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1987805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.324000Z",
"spacegroup": 225
},
{
"id": "mp-1203201",
"created_at": "2022-09-04T14:48:01.726235Z",
"structure_string": "Er6 Ge26 Os8\n1.0\n9.060675 0.000000 0.000000\n0.000000 9.060675 0.000000\n0.000000 0.000000 9.060675\nEr Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Er\n0.500000 0.250000 0.000000 Er\n0.750000 0.000000 0.500000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.750000 0.000000 Er\n0.250000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.801347 0.354826 0.500000 Ge\n0.645174 0.500000 0.801347 Ge\n0.500000 0.198653 0.645174 Ge\n0.198653 0.645174 0.500000 Ge\n0.354826 0.500000 0.198653 Ge\n0.500000 0.801347 0.354826 Ge\n0.801347 0.645174 0.500000 Ge\n0.645174 0.500000 0.198653 Ge\n0.198653 0.354826 0.500000 Ge\n0.354826 0.500000 0.801347 Ge\n0.500000 0.801347 0.645174 Ge\n0.500000 0.198653 0.354826 Ge\n0.301347 0.000000 0.854826 Ge\n0.145174 0.301347 0.000000 Ge\n0.000000 0.145174 0.698653 Ge\n0.698653 0.000000 0.145174 Ge\n0.854826 0.698653 0.000000 Ge\n0.000000 0.854826 0.301347 Ge\n0.301347 0.000000 0.145174 Ge\n0.145174 0.698653 0.000000 Ge\n0.698653 0.000000 0.854826 Ge\n0.854826 0.301347 0.000000 Ge\n0.000000 0.145174 0.301347 Ge\n0.000000 0.854826 0.698653 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Os"
],
"chemical_system": "Er-Ge-Os",
"density": 9.85378569974839,
"density_atomic": 0.053774741674637624,
"volume": 743.843647674195,
"volume_molar": 11.198827874314622,
"formula_full": "Er6 Ge26 Os8",
"formula_reduced": "Er3Ge13Os4",
"formula_anonymous": "A3B4C13",
"energy": -250.61398282,
"energy_per_atom": -6.2653495705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.61398282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.357000Z",
"spacegroup": 223
},
{
"id": "mp-1186879",
"created_at": "2022-09-04T14:48:01.830314Z",
"structure_string": "Rb3 Sr1\n1.0\n-3.411771 3.411771 6.932460\n3.411771 -3.411771 6.932460\n3.411771 3.411771 -6.932460\nRb Sr\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Sr"
],
"chemical_system": "Rb-Sr",
"density": 1.769823553917926,
"density_atomic": 0.0123923274588187,
"volume": 322.7803665850919,
"volume_molar": 48.5957200534956,
"formula_full": "Rb3 Sr1",
"formula_reduced": "Rb3Sr",
"formula_anonymous": "AB3",
"energy": -4.03368301,
"energy_per_atom": -1.0084207525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.03368301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0753592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.903000Z",
"spacegroup": 139
},
{
"id": "mp-1206925",
"created_at": "2022-09-04T14:48:01.664685Z",
"structure_string": "Ce1 Ga3 Cu1\n1.0\n3.643482 0.000000 0.000000\n0.000000 3.643482 0.000000\n-1.821741 -1.821741 7.677980\nCe Ga Cu\n1 3 1\ndirect\n0.185436 0.185436 0.370873 Ce\n0.353046 0.853046 0.706093 Ga\n0.853046 0.353046 0.706093 Ga\n0.995585 0.995585 0.991170 Ga\n0.570686 0.570686 0.141372 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Cu"
],
"chemical_system": "Ce-Cu-Ga",
"density": 6.725756900816654,
"density_atomic": 0.04905573320348567,
"volume": 101.92488570621799,
"volume_molar": 12.276120173395137,
"formula_full": "Ce1 Ga3 Cu1",
"formula_reduced": "CeGa3Cu",
"formula_anonymous": "ABC3",
"energy": -19.17053271,
"energy_per_atom": -3.834106542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.17053271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8088868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.646000Z",
"spacegroup": 107
},
{
"id": "mp-1101458",
"created_at": "2022-09-04T14:48:01.726347Z",
"structure_string": "Nd4 O8\n1.0\n5.404085 0.000000 0.000000\n0.000000 6.539292 0.000000\n0.000000 2.167082 6.182587\nNd O\n4 8\ndirect\n0.001699 0.251084 0.752225 Nd\n0.498301 0.251084 0.252225 Nd\n0.501699 0.748916 0.747775 Nd\n0.998301 0.748916 0.247775 Nd\n0.302181 0.089797 0.593889 O\n0.704815 0.411479 0.915295 O\n0.204815 0.588521 0.584705 O\n0.802181 0.910203 0.906111 O\n0.197819 0.089797 0.093889 O\n0.795185 0.411479 0.415295 O\n0.295185 0.588521 0.084705 O\n0.697819 0.910203 0.406111 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 5.3578728895479735,
"density_atomic": 0.05492348773870107,
"volume": 218.48576072026043,
"volume_molar": 10.964600042609062,
"formula_full": "Nd4 O8",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -92.8877122,
"energy_per_atom": -7.740642683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3917122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.170000Z",
"spacegroup": 14
},
{
"id": "mp-1232359",
"created_at": "2022-09-04T14:48:01.689268Z",
"structure_string": "Sr1 Nb2 Cu1 Cl1 O7\n1.0\n3.958268 0.000000 0.000000\n0.000000 3.958268 0.000000\n0.000000 0.000000 11.662313\nSr Nb Cu Cl O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.811905 Nb\n0.000000 0.000000 0.188095 Nb\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.159146 O\n0.000000 0.000000 0.653778 O\n0.500000 0.000000 0.840854 O\n0.000000 0.000000 0.346222 O\n0.000000 0.500000 0.159146 O\n0.000000 0.500000 0.840854 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Nb-O-Sr",
"density": 4.402332659377341,
"density_atomic": 0.06567289513324288,
"volume": 182.7237854468477,
"volume_molar": 9.16990296800797,
"formula_full": "Sr1 Nb2 Cu1 Cl1 O7",
"formula_reduced": "SrNb2CuClO7",
"formula_anonymous": "ABCD2E7",
"energy": -92.72077553,
"energy_per_atom": -7.726731294166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.29777553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2431647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.851000Z",
"spacegroup": 123
},
{
"id": "mp-1520978",
"created_at": "2022-09-04T14:48:01.714404Z",
"structure_string": "K1 Sr1 Ca1 Mn1 O6\n1.0\n0.000000 -4.159358 -4.159358\n4.159358 -0.000000 -4.159358\n4.159358 -4.159358 0.000000\nK Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.727041 0.272959 0.272959 O\n0.272959 0.727041 0.727041 O\n0.727041 0.272959 0.727041 O\n0.272959 0.727041 0.272959 O\n0.727041 0.727041 0.272959 O\n0.272959 0.272959 0.727041 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-K-Mn-O-Sr",
"density": 3.666058885774052,
"density_atomic": 0.06948500577811448,
"volume": 143.91594111588424,
"volume_molar": 8.666820550077263,
"formula_full": "K1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "KSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.16969765,
"energy_per_atom": -6.416969765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.37969765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.547000Z",
"spacegroup": 216
}
]
}