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=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12162",
"results": [
{
"id": "mp-1188210",
"created_at": "2022-09-04T14:39:28.560427Z",
"structure_string": "Ce2 Fe12 Co5\n1.0\n4.836684 -4.211454 0.000000\n4.836684 4.211454 0.000000\n1.169637 0.000000 6.305697\nCe Fe Co\n2 12 5\ndirect\n0.654873 0.654873 0.654873 Ce\n0.345127 0.345127 0.345127 Ce\n0.710111 0.289889 0.000000 Fe\n0.000000 0.710111 0.289889 Fe\n0.289889 0.000000 0.710111 Fe\n0.000000 0.289889 0.710111 Fe\n0.710111 0.000000 0.289889 Fe\n0.289889 0.710111 0.000000 Fe\n0.340512 0.340512 0.847551 Fe\n0.847551 0.340512 0.340512 Fe\n0.340512 0.847551 0.340512 Fe\n0.659488 0.659488 0.152449 Fe\n0.152449 0.659488 0.659488 Fe\n0.659488 0.152449 0.659488 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.907298 0.907298 0.907298 Co\n0.092702 0.092702 0.092702 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"Co"
],
"chemical_system": "Ce-Co-Fe",
"density": 8.048015906115431,
"density_atomic": 0.07396235510003657,
"volume": 256.88743921555584,
"volume_molar": 8.142170097010638,
"formula_full": "Ce2 Fe12 Co5",
"formula_reduced": "Ce2Fe12Co5",
"formula_anonymous": "A2B5C12",
"energy": -149.48362407,
"energy_per_atom": -7.867559161578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.48362407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.8231101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.558000Z",
"spacegroup": 166
},
{
"id": "mp-1206320",
"created_at": "2022-09-04T14:39:28.560944Z",
"structure_string": "Rb2 Sc2 Cl6\n1.0\n3.734139 -6.467718 0.000000\n3.734139 6.467718 0.000000\n0.000000 0.000000 5.962865\nRb Sc Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.164101 0.328203 0.250000 Cl\n0.835899 0.671797 0.750000 Cl\n0.671797 0.835899 0.250000 Cl\n0.328203 0.164101 0.750000 Cl\n0.164101 0.835899 0.250000 Cl\n0.835899 0.164101 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"Cl"
],
"chemical_system": "Cl-Rb-Sc",
"density": 2.7302508746568424,
"density_atomic": 0.034719500727271445,
"volume": 288.02257493712193,
"volume_molar": 17.345124883289966,
"formula_full": "Rb2 Sc2 Cl6",
"formula_reduced": "RbScCl3",
"formula_anonymous": "ABC3",
"energy": -48.74307268,
"energy_per_atom": -4.874307268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.05907268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1375306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.084000Z",
"spacegroup": 194
},
{
"id": "mp-1206441",
"created_at": "2022-09-04T14:39:28.659664Z",
"structure_string": "V5 B6\n1.0\n1.490308 -10.620577 0.000000\n1.490308 10.620577 0.000000\n0.000000 0.000000 3.045887\nV B\n5 6\ndirect\n0.805709 0.194291 0.500000 V\n0.194291 0.805709 0.500000 V\n0.616557 0.383443 0.000000 V\n0.383443 0.616557 0.000000 V\n0.000000 0.000000 0.000000 V\n0.915288 0.084712 0.500000 B\n0.084712 0.915288 0.500000 B\n0.540832 0.459168 0.500000 B\n0.459168 0.540832 0.500000 B\n0.726295 0.273705 0.000000 B\n0.273705 0.726295 0.000000 B\n",
"nsites": 11,
"nelements": 2,
"elements": [
"V",
"B"
],
"chemical_system": "B-V",
"density": 5.50366421088174,
"density_atomic": 0.11408400459885992,
"volume": 96.42017773374977,
"volume_molar": 5.2786898401532625,
"formula_full": "V5 B6",
"formula_reduced": "V5B6",
"formula_anonymous": "A5B6",
"energy": -94.62761242,
"energy_per_atom": -8.602510220000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.62761242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.248000Z",
"spacegroup": 65
},
{
"id": "mp-1102373",
"created_at": "2022-09-04T14:39:28.501910Z",
"structure_string": "Y4 Ge4 Ir4\n1.0\n4.306779 0.000000 0.000000\n0.000000 6.874697 0.000000\n0.000000 0.000000 7.682047\nY Ge Ir\n4 4 4\ndirect\n0.250000 0.007309 0.309193 Y\n0.250000 0.507309 0.190807 Y\n0.750000 0.992691 0.690807 Y\n0.750000 0.492691 0.809193 Y\n0.250000 0.291305 0.612088 Ge\n0.250000 0.791305 0.887912 Ge\n0.750000 0.708695 0.387912 Ge\n0.750000 0.208695 0.112088 Ge\n0.250000 0.160170 0.936092 Ir\n0.250000 0.660170 0.563908 Ir\n0.750000 0.839830 0.063908 Ir\n0.750000 0.339830 0.436092 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 10.330901115358877,
"density_atomic": 0.05275919225195525,
"volume": 227.44851632096928,
"volume_molar": 11.414391507816953,
"formula_full": "Y4 Ge4 Ir4",
"formula_reduced": "YGeIr",
"formula_anonymous": "ABC",
"energy": -90.96713326,
"energy_per_atom": -7.580594438333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.96713326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.412000Z",
"spacegroup": 62
},
{
"id": "mp-568654",
"created_at": "2022-09-04T14:39:28.507235Z",
"structure_string": "Pr1 Ag2\n1.0\n2.423248 -4.197189 0.000000\n2.423248 4.197189 0.000000\n0.000000 0.000000 3.622650\nPr Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.500000 Ag\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pr",
"Ag"
],
"chemical_system": "Ag-Pr",
"density": 8.036580861777246,
"density_atomic": 0.040710692800401245,
"volume": 73.69071351127761,
"volume_molar": 14.792528315658254,
"formula_full": "Pr1 Ag2",
"formula_reduced": "PrAg2",
"formula_anonymous": "AB2",
"energy": -11.2624714,
"energy_per_atom": -3.7541571333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.2624714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.862000Z",
"spacegroup": 191
},
{
"id": "mp-1025023",
"created_at": "2022-09-04T14:39:28.747277Z",
"structure_string": "Tb2 C2 Br2\n1.0\n1.906664 3.538814 0.000000\n-1.906664 3.538814 0.000000\n0.000000 1.772376 10.415280\nTb C Br\n2 2 2\ndirect\n0.593299 0.593299 0.139894 Tb\n0.406701 0.406701 0.860106 Tb\n0.912389 0.912389 0.035021 C\n0.087611 0.087611 0.964979 C\n0.794943 0.794943 0.678921 Br\n0.205057 0.205057 0.321079 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"C",
"Br"
],
"chemical_system": "Br-C-Tb",
"density": 5.927111850837567,
"density_atomic": 0.04268923787689764,
"volume": 140.55064691719528,
"volume_molar": 14.106929660740166,
"formula_full": "Tb2 C2 Br2",
"formula_reduced": "TbCBr",
"formula_anonymous": "ABC",
"energy": -38.59656633,
"energy_per_atom": -6.432761055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.52856633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.750000Z",
"spacegroup": 12
},
{
"id": "mp-4643",
"created_at": "2022-09-04T14:39:28.531471Z",
"structure_string": "Nb8 Cu4 O24\n1.0\n5.247101 0.000000 0.000000\n0.000000 5.679291 0.000000\n0.000000 0.000000 14.359230\nNb Cu O\n8 4 24\ndirect\n0.201965 0.316337 0.839883 Nb\n0.798035 0.183663 0.339883 Nb\n0.798035 0.683663 0.160117 Nb\n0.201965 0.816337 0.660117 Nb\n0.298035 0.816337 0.339883 Nb\n0.701965 0.683663 0.839883 Nb\n0.701965 0.183663 0.660117 Nb\n0.298035 0.316337 0.160117 Nb\n0.750000 0.670946 0.500000 Cu\n0.250000 0.829054 0.000000 Cu\n0.250000 0.329054 0.500000 Cu\n0.750000 0.170946 0.000000 Cu\n0.528761 0.366241 0.759984 O\n0.471239 0.133759 0.259984 O\n0.471239 0.633759 0.240016 O\n0.528761 0.866241 0.740016 O\n0.673175 0.414079 0.414559 O\n0.326825 0.085921 0.914559 O\n0.326825 0.585921 0.585441 O\n0.673175 0.914079 0.085441 O\n0.615289 0.399606 0.092128 O\n0.384711 0.100394 0.592128 O\n0.384711 0.600394 0.907872 O\n0.615289 0.899606 0.407872 O\n0.884711 0.899606 0.592128 O\n0.115289 0.600394 0.092128 O\n0.115289 0.100394 0.407872 O\n0.884711 0.399606 0.907872 O\n0.826825 0.914079 0.914559 O\n0.173175 0.585921 0.414559 O\n0.173175 0.085921 0.085441 O\n0.826825 0.414079 0.585441 O\n0.971239 0.866241 0.259984 O\n0.028761 0.633759 0.759984 O\n0.028761 0.133759 0.740016 O\n0.971239 0.366241 0.240016 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O",
"density": 5.360809076771303,
"density_atomic": 0.08413133938135757,
"volume": 427.90237579383097,
"volume_molar": 7.158023162691298,
"formula_full": "Nb8 Cu4 O24",
"formula_reduced": "Nb2CuO6",
"formula_anonymous": "AB2C6",
"energy": -306.91271887999994,
"energy_per_atom": -8.525353302222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.42471888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.937000Z",
"spacegroup": 60
},
{
"id": "mp-1022162",
"created_at": "2022-09-04T14:39:28.533958Z",
"structure_string": "Mg12 Fe2 Mo2\n1.0\n4.716160 0.000000 0.000000\n0.000000 5.920773 0.000000\n0.000000 0.000000 10.791978\nMg Fe Mo\n12 2 2\ndirect\n0.000000 0.760733 0.583040 Mg\n0.000000 0.239267 0.583040 Mg\n0.000000 0.500000 0.829900 Mg\n0.500000 0.241451 0.920954 Mg\n0.500000 0.758549 0.920954 Mg\n0.500000 0.500000 0.669548 Mg\n0.000000 0.260733 0.083040 Mg\n0.000000 0.739267 0.083040 Mg\n0.000000 0.000000 0.329900 Mg\n0.500000 0.741451 0.420954 Mg\n0.500000 0.258549 0.420954 Mg\n0.500000 0.000000 0.169548 Mg\n0.000000 0.000000 0.805075 Fe\n0.000000 0.500000 0.305075 Fe\n0.500000 0.000000 0.687489 Mo\n0.500000 0.500000 0.187489 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"Mo"
],
"chemical_system": "Fe-Mg-Mo",
"density": 3.27994013214098,
"density_atomic": 0.053094800106048244,
"volume": 301.34777733492916,
"volume_molar": 11.342242080150507,
"formula_full": "Mg12 Fe2 Mo2",
"formula_reduced": "Mg6FeMo",
"formula_anonymous": "ABC6",
"energy": -53.70331476,
"energy_per_atom": -3.3564571725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.70331476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4518628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.897000Z",
"spacegroup": 38
},
{
"id": "mp-647035",
"created_at": "2022-09-04T14:39:28.660252Z",
"structure_string": "La8 C10 Cl4\n1.0\n-3.987301 0.000000 0.000000\n-0.005336 -10.190288 0.000000\n1.969129 1.168950 11.246161\nLa C Cl\n8 10 4\ndirect\n0.622729 0.352016 0.233843 La\n0.175675 0.024885 0.349930 La\n0.048141 0.649870 0.091397 La\n0.273803 0.333541 0.548881 La\n0.726197 0.666459 0.451119 La\n0.377271 0.647984 0.766157 La\n0.951859 0.350130 0.908604 La\n0.824325 0.975115 0.650070 La\n0.854563 0.452597 0.712064 C\n0.747098 0.131495 0.497281 C\n0.474904 0.534191 0.952705 C\n0.525096 0.465809 0.047295 C\n0.807455 0.522953 0.621375 C\n0.252902 0.868505 0.502719 C\n0.192545 0.477047 0.378625 C\n0.145437 0.547403 0.287936 C\n0.703028 0.203605 0.405889 C\n0.296972 0.796395 0.594111 C\n0.608262 0.849955 0.204114 Cl\n0.391738 0.150045 0.795886 Cl\n0.933750 0.837065 0.885376 Cl\n0.066250 0.162935 0.114624 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 4.990009102596148,
"density_atomic": 0.04814518992910952,
"volume": 456.95115197164006,
"volume_molar": 12.508291625533493,
"formula_full": "La8 C10 Cl4",
"formula_reduced": "La4C5Cl2",
"formula_anonymous": "A2B4C5",
"energy": -159.83542501,
"energy_per_atom": -7.265246591363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.37942501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.512000Z",
"spacegroup": 2
},
{
"id": "mp-755371",
"created_at": "2022-09-04T14:39:28.669702Z",
"structure_string": "Li2 Mn1 Cu1 O4\n1.0\n5.090076 -0.287471 -0.000028\n1.969192 4.702530 -0.000023\n-3.529651 -2.207537 2.942795\nLi Mn Cu O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.999999 0.000000 Mn\n0.750000 0.250001 0.500000 Cu\n0.516611 0.016610 0.499999 O\n0.231139 0.231139 0.000000 O\n0.983390 0.483389 0.500001 O\n0.768861 0.768861 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.522168252905709,
"density_atomic": 0.11094979936357423,
"volume": 72.10468199031705,
"volume_molar": 5.4278068050090775,
"formula_full": "Li2 Mn1 Cu1 O4",
"formula_reduced": "Li2MnCuO4",
"formula_anonymous": "ABC2D4",
"energy": -51.268232870000006,
"energy_per_atom": -6.408529108750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.85223287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7182633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.983000Z",
"spacegroup": 119
},
{
"id": "mp-1188765",
"created_at": "2022-09-04T14:39:28.569364Z",
"structure_string": "Ba2 Er2 Mn4 O10\n1.0\n5.609658 0.000000 0.000000\n0.000000 5.609658 0.000000\n0.000000 0.000000 7.818856\nBa Er Mn O\n2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.258647 Mn\n0.500000 0.000000 0.741353 Mn\n0.000000 0.500000 0.723539 Mn\n0.500000 0.000000 0.276461 Mn\n0.243990 0.743990 0.677914 O\n0.756010 0.743990 0.677914 O\n0.243990 0.256010 0.677914 O\n0.756010 0.256010 0.677914 O\n0.256010 0.756010 0.322086 O\n0.743990 0.756010 0.322086 O\n0.256010 0.243990 0.322086 O\n0.743990 0.243990 0.322086 O\n0.000000 0.500000 0.993779 O\n0.500000 0.000000 0.006221 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Mn",
"O"
],
"chemical_system": "Ba-Er-Mn-O",
"density": 6.674111749686291,
"density_atomic": 0.07315710664076039,
"volume": 246.0458160051272,
"volume_molar": 8.231791874399649,
"formula_full": "Ba2 Er2 Mn4 O10",
"formula_reduced": "BaErMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -149.45883864,
"energy_per_atom": -8.303268813333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.91683864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0044704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.026000Z",
"spacegroup": 129
},
{
"id": "mp-1220700",
"created_at": "2022-09-04T14:39:28.575623Z",
"structure_string": "Nb4 Al6 Ir2\n1.0\n2.608973 -4.518873 0.000000\n2.608973 4.518873 0.000000\n0.000000 0.000000 8.010199\nNb Al Ir\n4 6 2\ndirect\n0.333333 0.666667 0.426406 Nb\n0.666667 0.333333 0.573594 Nb\n0.666667 0.333333 0.926406 Nb\n0.333333 0.666667 0.073594 Nb\n0.830299 0.169701 0.250000 Al\n0.830299 0.660598 0.250000 Al\n0.339402 0.169701 0.250000 Al\n0.169701 0.830299 0.750000 Al\n0.169701 0.339402 0.750000 Al\n0.660598 0.830299 0.750000 Al\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Nb",
"density": 8.070389791605985,
"density_atomic": 0.06353429632563001,
"volume": 188.87436697963628,
"volume_molar": 9.478566865893882,
"formula_full": "Nb4 Al6 Ir2",
"formula_reduced": "Nb2Al3Ir",
"formula_anonymous": "AB2C3",
"energy": -88.08919101,
"energy_per_atom": -7.3407659175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.08919101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.328000Z",
"spacegroup": 194
}
]
}