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=12116",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12114",
"results": [
{
"id": "mp-1222659",
"created_at": "2022-09-04T14:44:50.370447Z",
"structure_string": "Li2 Ga1 Ag1\n1.0\n0.000000 3.155775 3.155775\n3.155775 0.000000 3.155775\n3.155775 3.155775 0.000000\nLi Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Li",
"density": 5.058351481539549,
"density_atomic": 0.06363732291707196,
"volume": 62.85619533701223,
"volume_molar": 9.463221398938582,
"formula_full": "Li2 Ga1 Ag1",
"formula_reduced": "Li2GaAg",
"formula_anonymous": "ABC2",
"energy": -10.87939754,
"energy_per_atom": -2.719849385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.87939754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.497000Z",
"spacegroup": 216
},
{
"id": "mp-1025266",
"created_at": "2022-09-04T14:45:00.452783Z",
"structure_string": "Tb2 Cr2 C3\n1.0\n1.697976 5.202183 0.000000\n-1.697976 5.202183 0.000000\n0.000000 1.519899 5.400049\nTb Cr C\n2 2 3\ndirect\n0.395346 0.395346 0.317143 Tb\n0.604654 0.604654 0.682857 Tb\n0.157414 0.157414 0.107491 Cr\n0.842586 0.842586 0.892509 Cr\n0.712581 0.712581 0.228449 C\n0.287419 0.287419 0.771551 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Cr",
"C"
],
"chemical_system": "C-Cr-Tb",
"density": 7.969868575806544,
"density_atomic": 0.0733758543121066,
"volume": 95.39922997319078,
"volume_molar": 8.207251304202373,
"formula_full": "Tb2 Cr2 C3",
"formula_reduced": "Tb2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy": -58.3069969,
"energy_per_atom": -8.329570985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.3069969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.011000Z",
"spacegroup": 12
},
{
"id": "mp-10359",
"created_at": "2022-09-04T14:44:50.082431Z",
"structure_string": "Zr1 Co6 Ge6\n1.0\n2.537057 -4.394311 0.000000\n2.537057 4.394311 0.000000\n0.000000 0.000000 7.776710\nZr Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.749980 Co\n0.500000 0.000000 0.250020 Co\n0.500000 0.500000 0.250020 Co\n0.000000 0.500000 0.250020 Co\n0.500000 0.000000 0.749980 Co\n0.500000 0.500000 0.749980 Co\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.340107 Ge\n0.000000 0.000000 0.659893 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Zr",
"density": 8.433580936765068,
"density_atomic": 0.07497154103592657,
"volume": 173.39913012819576,
"volume_molar": 8.032568994565782,
"formula_full": "Zr1 Co6 Ge6",
"formula_reduced": "Zr(CoGe)6",
"formula_anonymous": "AB6C6",
"energy": -83.29004092,
"energy_per_atom": -6.406926224615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.29004092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.462000Z",
"spacegroup": 191
},
{
"id": "mp-19271",
"created_at": "2022-09-04T14:44:50.023194Z",
"structure_string": "Ba4 Cr4 O12\n1.0\n2.875176 -4.979952 0.000000\n2.875176 4.979952 0.000000\n0.000000 0.000000 9.452074\nBa Cr O\n4 4 12\ndirect\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.250000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.889940 Cr\n0.666667 0.333333 0.389940 Cr\n0.666667 0.333333 0.110060 Cr\n0.333333 0.666667 0.610060 Cr\n0.626576 0.813288 0.750000 O\n0.813288 0.626576 0.250000 O\n0.813288 0.186712 0.250000 O\n0.186712 0.813288 0.750000 O\n0.186712 0.373424 0.750000 O\n0.373424 0.186712 0.250000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 5.823701509693755,
"density_atomic": 0.07388959660957559,
"volume": 270.6740991655128,
"volume_molar": 8.150187626304584,
"formula_full": "Ba4 Cr4 O12",
"formula_reduced": "BaCrO3",
"formula_anonymous": "ABC3",
"energy": -152.17291978,
"energy_per_atom": -7.608645989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.93291978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9979547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.363000Z",
"spacegroup": 194
},
{
"id": "mp-617407",
"created_at": "2022-09-04T14:45:00.261470Z",
"structure_string": "Na8 Eu4 Cl20\n1.0\n7.914092 0.000000 0.000000\n0.000000 8.565406 0.000000\n0.000000 0.000000 12.387650\nNa Eu Cl\n8 4 20\ndirect\n0.033947 0.001522 0.827469 Na\n0.466053 0.498478 0.327469 Na\n0.466053 0.001522 0.327469 Na\n0.533947 0.501522 0.672531 Na\n0.033947 0.498478 0.827469 Na\n0.533947 0.998478 0.672531 Na\n0.966053 0.998478 0.172531 Na\n0.966053 0.501522 0.172531 Na\n0.420614 0.750000 0.006548 Eu\n0.079386 0.750000 0.506548 Eu\n0.579386 0.250000 0.993452 Eu\n0.920614 0.250000 0.493452 Eu\n0.055212 0.750000 0.006108 Cl\n0.141156 0.250000 0.316492 Cl\n0.358844 0.250000 0.816492 Cl\n0.820133 0.250000 0.713514 Cl\n0.166230 0.454336 0.588634 Cl\n0.666230 0.954336 0.911366 Cl\n0.444788 0.750000 0.506108 Cl\n0.858844 0.750000 0.683508 Cl\n0.320133 0.750000 0.786486 Cl\n0.666230 0.545664 0.911366 Cl\n0.333770 0.454336 0.088634 Cl\n0.679867 0.250000 0.213514 Cl\n0.179867 0.750000 0.286486 Cl\n0.333770 0.045664 0.088634 Cl\n0.944788 0.250000 0.993892 Cl\n0.166230 0.045664 0.588634 Cl\n0.641156 0.750000 0.183508 Cl\n0.833770 0.545664 0.411366 Cl\n0.833770 0.954336 0.411366 Cl\n0.555212 0.250000 0.493892 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Eu",
"Cl"
],
"chemical_system": "Cl-Eu-Na",
"density": 2.967862849850341,
"density_atomic": 0.03810763563738444,
"volume": 839.726723129663,
"volume_molar": 15.802976645688682,
"formula_full": "Na8 Eu4 Cl20",
"formula_reduced": "Na2EuCl5",
"formula_anonymous": "AB2C5",
"energy": -158.64805101,
"energy_per_atom": -4.9577515940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.36805101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.619000Z",
"spacegroup": 62
},
{
"id": "mp-1215865",
"created_at": "2022-09-04T14:45:00.378550Z",
"structure_string": "Yb3 Ni7 B2\n1.0\n-2.536529 -4.384326 0.000000\n-5.061621 -0.006600 0.000000\n0.000000 0.000000 -7.091603\nYb Ni B\n3 7 2\ndirect\n0.999955 0.999731 0.000000 Yb\n0.000014 0.000095 0.500000 Yb\n0.666751 0.667081 0.000000 Yb\n0.496126 0.007458 0.306268 Ni\n0.007422 0.496064 0.306241 Ni\n0.496290 0.496142 0.306306 Ni\n0.496126 0.007458 0.693732 Ni\n0.007422 0.496064 0.693759 Ni\n0.496290 0.496142 0.693694 Ni\n0.333387 0.333458 0.000000 Ni\n0.666632 0.666607 0.500000 B\n0.333383 0.333702 0.500000 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Yb",
"density": 10.048297488605142,
"density_atomic": 0.07630835936305698,
"volume": 157.25668983272018,
"volume_molar": 7.891849346869182,
"formula_full": "Yb3 Ni7 B2",
"formula_reduced": "Yb3Ni7B2",
"formula_anonymous": "A2B3C7",
"energy": -63.59293152000001,
"energy_per_atom": -5.29941096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.59293152000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.522000Z",
"spacegroup": 187
},
{
"id": "mp-31237",
"created_at": "2022-09-04T14:44:49.996999Z",
"structure_string": "Cu2 As2 F14\n1.0\n-3.489759 3.490495 5.491652\n3.489759 -3.490495 5.491652\n3.489759 3.490495 -5.491652\nCu As F\n2 2 14\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.250000 0.096767 0.846767 F\n0.750000 0.903233 0.153233 F\n0.529808 0.274452 0.744644 F\n0.970192 0.714835 0.744644 F\n0.068088 0.352789 0.649092 F\n0.431912 0.081005 0.284701 F\n0.296304 0.647211 0.715299 F\n0.203696 0.918995 0.350908 F\n0.931912 0.647211 0.350908 F\n0.568088 0.918995 0.715299 F\n0.703696 0.352789 0.284701 F\n0.796304 0.081005 0.649092 F\n0.029808 0.285165 0.255356 F\n0.470192 0.725548 0.255356 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cu",
"As",
"F"
],
"chemical_system": "As-Cu-F",
"density": 3.3692540419501564,
"density_atomic": 0.06727087070551163,
"volume": 267.5749519996212,
"volume_molar": 8.9520779155109,
"formula_full": "Cu2 As2 F14",
"formula_reduced": "CuAsF7",
"formula_anonymous": "ABC7",
"energy": -83.92253452,
"energy_per_atom": -4.662363028888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.45453451999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.753000Z",
"spacegroup": 74
},
{
"id": "mp-1178038",
"created_at": "2022-09-04T14:45:00.426068Z",
"structure_string": "Li2 Bi1 S2\n1.0\n-2.006394 2.020188 6.745673\n2.006394 -2.020188 6.745673\n2.006394 2.020188 -6.745673\nLi Bi S\n2 1 2\ndirect\n0.260281 0.260281 0.000000 Li\n0.739719 0.739719 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.851827 0.351827 0.500000 S\n0.148173 0.648173 0.500000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 4.357387769251026,
"density_atomic": 0.045716894421943474,
"volume": 109.36875881927949,
"volume_molar": 13.172681207123851,
"formula_full": "Li2 Bi1 S2",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy": -21.13583285,
"energy_per_atom": -4.22716657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.12983285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.425000Z",
"spacegroup": 71
},
{
"id": "mp-1016826",
"created_at": "2022-09-04T14:45:00.462928Z",
"structure_string": "Mg1 Ir1 O3\n1.0\n3.921368 0.000000 0.000000\n0.000000 3.921368 0.000000\n0.000000 0.000000 3.921368\nMg Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-O",
"density": 7.284422688581256,
"density_atomic": 0.08291960084926168,
"volume": 60.29937371610635,
"volume_molar": 7.262626325164735,
"formula_full": "Mg1 Ir1 O3",
"formula_reduced": "MgIrO3",
"formula_anonymous": "ABC3",
"energy": -31.25295734,
"energy_per_atom": -6.250591468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.191957339999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0065614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.765000Z",
"spacegroup": 221
},
{
"id": "mp-865191",
"created_at": "2022-09-04T14:44:49.956353Z",
"structure_string": "Fe1 Ge1 Ru2\n1.0\n0.000000 3.006936 3.006936\n3.006936 0.000000 3.006936\n3.006936 3.006936 0.000000\nFe Ge Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ge\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"Ru"
],
"chemical_system": "Fe-Ge-Ru",
"density": 10.096764745396218,
"density_atomic": 0.0735626628819892,
"volume": 54.37541061308351,
"volume_molar": 8.18640941486967,
"formula_full": "Fe1 Ge1 Ru2",
"formula_reduced": "FeGeRu2",
"formula_anonymous": "ABC2",
"energy": -32.2869156,
"energy_per_atom": -8.0717289,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.2869156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0157663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.210000Z",
"spacegroup": 225
},
{
"id": "mp-567572",
"created_at": "2022-09-04T14:45:05.119378Z",
"structure_string": "Gd2 C2 Br2\n1.0\n1.937710 3.562257 0.000000\n-1.937710 3.562257 0.000000\n0.000000 0.857606 10.092322\nGd C Br\n2 2 2\ndirect\n0.855269 0.855269 0.145277 Gd\n0.144731 0.144731 0.854723 Gd\n0.574769 0.574769 0.035152 C\n0.425231 0.425231 0.964848 C\n0.824569 0.824569 0.667652 Br\n0.175431 0.175431 0.332348 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"C",
"Br"
],
"chemical_system": "Br-C-Gd",
"density": 5.939234655606808,
"density_atomic": 0.0430641745581472,
"volume": 139.32694778344185,
"volume_molar": 13.984108186884281,
"formula_full": "Gd2 C2 Br2",
"formula_reduced": "GdCBr",
"formula_anonymous": "ABC",
"energy": -57.50285254,
"energy_per_atom": -9.583808756666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.43485254000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8194041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.284000Z",
"spacegroup": 12
},
{
"id": "mp-1223291",
"created_at": "2022-09-04T14:44:49.898338Z",
"structure_string": "La2 Cu3 Ni1\n1.0\n3.894142 0.000000 0.000000\n0.000000 4.316330 0.000000\n0.000000 0.000000 7.315892\nLa Cu Ni\n2 3 1\ndirect\n0.000000 0.500000 0.010210 La\n0.000000 0.000000 0.492400 La\n0.500000 0.000000 0.832980 Cu\n0.500000 0.000000 0.168547 Cu\n0.500000 0.500000 0.665115 Cu\n0.500000 0.500000 0.330748 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Cu",
"Ni"
],
"chemical_system": "Cu-La-Ni",
"density": 7.118414730768973,
"density_atomic": 0.04879300210819251,
"volume": 122.96845327729034,
"volume_molar": 12.342222244588763,
"formula_full": "La2 Cu3 Ni1",
"formula_reduced": "La2Cu3Ni",
"formula_anonymous": "AB2C3",
"energy": -29.409695209999995,
"energy_per_atom": -4.901615868333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.409695209999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.104000Z",
"spacegroup": 25
}
]
}