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=12114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12112",
"results": [
{
"id": "mp-1290304",
"created_at": "2022-09-04T14:41:14.086277Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.379141 0.000877 -0.012298\n0.000906 5.506005 0.000375\n-0.017552 0.000515 7.669548\nCd Fe O\n4 4 12\ndirect\n0.012283 0.951898 0.751351 Cd\n0.487668 0.451928 0.748693 Cd\n0.512455 0.548096 0.251317 Cd\n0.987606 0.048128 0.248622 Cd\n0.000087 0.500005 0.499993 Fe\n0.499905 0.999977 0.000005 Fe\n0.999969 0.500002 0.999991 Fe\n0.500033 0.000016 0.499993 Fe\n0.102584 0.459969 0.255222 O\n0.397426 0.959817 0.244695 O\n0.602482 0.040167 0.755315 O\n0.897511 0.540044 0.744765 O\n0.192409 0.209204 0.556550 O\n0.204429 0.201622 0.946936 O\n0.295676 0.701723 0.553006 O\n0.307516 0.709077 0.943476 O\n0.692378 0.290866 0.056523 O\n0.704445 0.298312 0.447035 O\n0.795431 0.798343 0.053056 O\n0.807708 0.790806 0.443458 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.323486941800345,
"density_atomic": 0.08804667948808292,
"volume": 227.15223465874132,
"volume_molar": 6.839713655317455,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.26783327,
"energy_per_atom": -6.1633916635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.99983327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.905000Z",
"spacegroup": 14
},
{
"id": "mp-1071765",
"created_at": "2022-09-04T14:41:14.087224Z",
"structure_string": "U2 Sb2 S2\n1.0\n4.080357 0.000000 0.000000\n0.000000 4.080357 0.000000\n0.000000 0.000000 8.390184\nU Sb S\n2 2 2\ndirect\n0.000000 0.500000 0.692009 U\n0.500000 0.000000 0.307991 U\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.366507 S\n0.500000 0.000000 0.633493 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Sb",
"S"
],
"chemical_system": "S-Sb-U",
"density": 9.31612845527597,
"density_atomic": 0.042952004931098894,
"volume": 139.69080161973466,
"volume_molar": 14.020627837187972,
"formula_full": "U2 Sb2 S2",
"formula_reduced": "USbS",
"formula_anonymous": "ABC",
"energy": -45.88675287,
"energy_per_atom": -7.647792145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.49675287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5403136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.849000Z",
"spacegroup": 129
},
{
"id": "mp-1217634",
"created_at": "2022-09-04T14:41:14.184385Z",
"structure_string": "Tb3 Sc2 S7\n1.0\n1.880086 6.232373 0.000000\n-1.880086 6.232373 0.000000\n0.000000 2.942010 11.035198\nTb Sc S\n3 2 7\ndirect\n0.304330 0.304330 0.798931 Tb\n0.695670 0.695670 0.201069 Tb\n0.000000 0.000000 0.000000 Tb\n0.111479 0.111479 0.570758 Sc\n0.888521 0.888521 0.429242 Sc\n0.263128 0.263128 0.362067 S\n0.736872 0.736872 0.637933 S\n0.662606 0.662606 0.946909 S\n0.337394 0.337394 0.053091 S\n0.968613 0.968613 0.775658 S\n0.031387 0.031387 0.224342 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Sc",
"S"
],
"chemical_system": "S-Sc-Tb",
"density": 5.079988622413565,
"density_atomic": 0.04640234914728445,
"volume": 258.60759682470217,
"volume_molar": 12.97809458069738,
"formula_full": "Tb3 Sc2 S7",
"formula_reduced": "Tb3Sc2S7",
"formula_anonymous": "A2B3C7",
"energy": -83.22826263,
"energy_per_atom": -6.9356885525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.70726263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0178015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.658000Z",
"spacegroup": 12
},
{
"id": "mp-1176540",
"created_at": "2022-09-04T14:41:05.032500Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n3.029293 5.005000 -0.087996\n3.029261 1.585352 4.748064\n3.029296 -1.585335 -4.748092\nLi V Cr O\n2 2 2 8\ndirect\n0.000005 0.999995 0.499992 Li\n0.499995 0.500005 0.499998 Li\n0.132847 0.249999 0.117151 V\n0.867142 0.749998 0.882860 V\n0.500005 0.499961 0.999972 Cr\n0.500004 0.000036 0.500033 Cr\n0.248795 0.500831 0.252034 O\n0.751206 0.000833 0.249634 O\n0.248789 0.999172 0.750376 O\n0.751201 0.499171 0.747956 O\n0.274840 0.979225 0.245932 O\n0.733293 0.520773 0.245939 O\n0.725176 0.020755 0.754057 O\n0.266701 0.479246 0.754067 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9873764197434256,
"density_atomic": 0.09667096157937992,
"volume": 144.82115178407642,
"volume_molar": 6.229524007635953,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
"energy": -114.21512241,
"energy_per_atom": -8.158223029285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.32112241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0181603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.885000Z",
"spacegroup": 74
},
{
"id": "mp-1211483",
"created_at": "2022-09-04T14:41:05.030700Z",
"structure_string": "K4 Yb2 Sb2 O14\n1.0\n-4.053934 4.147529 5.784652\n4.053934 -4.147529 5.784652\n4.053934 4.147529 -5.784652\nK Yb Sb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.876479 0.584082 0.292397 O\n0.208316 0.915918 0.292397 O\n0.172814 0.788087 0.742788 O\n0.454701 0.711913 0.384726 O\n0.454701 0.069974 0.742788 O\n0.172814 0.430026 0.384726 O\n0.827186 0.569974 0.615274 O\n0.545299 0.930026 0.257212 O\n0.545299 0.288087 0.615274 O\n0.827186 0.211913 0.257212 O\n0.383712 0.250000 0.133712 O\n0.123521 0.415918 0.707603 O\n0.791684 0.084082 0.707603 O\n0.616288 0.750000 0.866288 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Yb",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Yb",
"density": 4.140098676911155,
"density_atomic": 0.05654827313044756,
"volume": 389.0481314831599,
"volume_molar": 10.6495573191208,
"formula_full": "K4 Yb2 Sb2 O14",
"formula_reduced": "K2YbSbO7",
"formula_anonymous": "ABC2D7",
"energy": -118.93384577,
"energy_per_atom": -5.406083898636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.31584577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8108905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.230000Z",
"spacegroup": 74
},
{
"id": "mp-1010071",
"created_at": "2022-09-04T14:41:14.104717Z",
"structure_string": "Cr1 Co1\n1.0\n2.851205 0.000000 0.000000\n0.000000 2.851205 0.000000\n0.000000 0.000000 2.851205\nCr Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Co\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cr",
"Co"
],
"chemical_system": "Co-Cr",
"density": 7.947124531735106,
"density_atomic": 0.08628685972248691,
"volume": 23.178500254063447,
"volume_molar": 6.979209556783292,
"formula_full": "Cr1 Co1",
"formula_reduced": "CrCo",
"formula_anonymous": "AB",
"energy": -16.45424306,
"energy_per_atom": -8.22712153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.45424306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9596937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.443000Z",
"spacegroup": 221
},
{
"id": "mp-20982",
"created_at": "2022-09-04T14:41:05.031035Z",
"structure_string": "K3 Cu2 F7\n1.0\n-2.045734 2.045734 10.637020\n2.045734 -2.045734 10.637020\n2.045734 2.045734 -10.637020\nK Cu F\n3 2 7\ndirect\n0.316211 0.316211 0.000000 K\n0.683789 0.683789 0.000000 K\n0.500000 0.500000 0.000000 K\n0.095975 0.095975 0.000000 Cu\n0.904025 0.904025 0.000000 Cu\n0.905323 0.405323 0.500000 F\n0.405323 0.905323 0.500000 F\n0.094677 0.594677 0.500000 F\n0.594677 0.094677 0.500000 F\n0.000000 0.000000 0.000000 F\n0.191306 0.191306 0.000000 F\n0.808694 0.808694 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Cu",
"F"
],
"chemical_system": "Cu-F-K",
"density": 3.519206583005257,
"density_atomic": 0.06739116320122933,
"volume": 178.06488907407817,
"volume_molar": 8.936098553482372,
"formula_full": "K3 Cu2 F7",
"formula_reduced": "K3Cu2F7",
"formula_anonymous": "A2B3C7",
"energy": -54.45486326000001,
"energy_per_atom": -4.537905271666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.22086326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.077000Z",
"spacegroup": 139
},
{
"id": "mp-1218346",
"created_at": "2022-09-04T14:41:14.112311Z",
"structure_string": "Sr1 Ca1\n1.0\n2.364604 -3.198001 0.000000\n2.364604 3.198001 0.000000\n0.000000 0.000000 6.290046\nSr Ca\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Ca"
],
"chemical_system": "Ca-Sr",
"density": 2.229011764160552,
"density_atomic": 0.02102370061255402,
"volume": 95.13073063862633,
"volume_molar": 28.64453252537262,
"formula_full": "Sr1 Ca1",
"formula_reduced": "SrCa",
"formula_anonymous": "AB",
"energy": -3.62225092,
"energy_per_atom": -1.81112546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.62225092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.584000Z",
"spacegroup": 65
},
{
"id": "mp-626",
"created_at": "2022-09-04T14:41:14.250838Z",
"structure_string": "La8 Rh6\n1.0\n-4.511989 4.511989 4.511989\n4.511989 -4.511989 4.511989\n4.511989 4.511989 -4.511989\nLa Rh\n8 6\ndirect\n0.111133 0.500000 0.000000 La\n0.500000 0.000000 0.611133 La\n0.388867 0.388867 0.388867 La\n0.000000 0.111133 0.500000 La\n0.888867 0.888867 0.888867 La\n0.000000 0.611133 0.500000 La\n0.611133 0.500000 0.000000 La\n0.500000 0.000000 0.111133 La\n0.875000 0.250000 0.125000 Rh\n0.125000 0.875000 0.250000 Rh\n0.375000 0.625000 0.750000 Rh\n0.250000 0.125000 0.875000 Rh\n0.750000 0.375000 0.625000 Rh\n0.625000 0.750000 0.375000 Rh\n",
"nsites": 14,
"nelements": 2,
"elements": [
"La",
"Rh"
],
"chemical_system": "La-Rh",
"density": 7.8126578128991975,
"density_atomic": 0.03810341911772593,
"volume": 367.42109564354337,
"volume_molar": 15.80472540113458,
"formula_full": "La8 Rh6",
"formula_reduced": "La4Rh3",
"formula_anonymous": "A3B4",
"energy": -93.54712869,
"energy_per_atom": -6.681937763571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.54712869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.373000Z",
"spacegroup": 220
},
{
"id": "mp-1227348",
"created_at": "2022-09-04T14:41:14.094475Z",
"structure_string": "Be8 Nb2 Mo2\n1.0\n2.272018 -3.935251 0.000000\n2.272018 3.935251 0.000000\n0.000000 0.000000 7.413961\nBe Nb Mo\n8 2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.829370 0.170630 0.255816 Be\n0.829370 0.658741 0.255816 Be\n0.341259 0.170630 0.255816 Be\n0.170630 0.829370 0.744184 Be\n0.170630 0.341259 0.744184 Be\n0.658741 0.829370 0.744184 Be\n0.666667 0.333333 0.929603 Nb\n0.333333 0.666667 0.070397 Nb\n0.333333 0.666667 0.439239 Mo\n0.666667 0.333333 0.560761 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Be",
"Nb",
"Mo"
],
"chemical_system": "Be-Mo-Nb",
"density": 5.633711500541752,
"density_atomic": 0.09051420630070182,
"volume": 132.5758738924826,
"volume_molar": 6.6532547830044955,
"formula_full": "Be8 Nb2 Mo2",
"formula_reduced": "Be4NbMo",
"formula_anonymous": "ABC4",
"energy": -74.88934721,
"energy_per_atom": -6.240778934166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.88934721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.396000Z",
"spacegroup": 164
},
{
"id": "mp-1217836",
"created_at": "2022-09-04T14:41:14.102200Z",
"structure_string": "Ta3 V3 Si12\n1.0\n13.005312 0.000000 0.000000\n0.000000 4.681902 0.000000\n0.000000 2.323857 4.090270\nTa V Si\n3 3 12\ndirect\n0.082629 0.500000 0.500000 Ta\n0.585380 0.500000 0.500000 Ta\n0.248568 0.000000 0.500000 Ta\n0.749030 0.000000 0.500000 V\n0.418387 0.500000 0.000000 V\n0.916033 0.500000 0.000000 V\n0.078511 0.834480 0.845064 Si\n0.584679 0.836555 0.837605 Si\n0.253285 0.323224 0.843928 Si\n0.753369 0.321081 0.846813 Si\n0.417858 0.842256 0.316175 Si\n0.912285 0.845042 0.323448 Si\n0.078511 0.165520 0.154936 Si\n0.584679 0.163445 0.162395 Si\n0.253285 0.676776 0.156072 Si\n0.753369 0.678919 0.153187 Si\n0.417858 0.157744 0.683825 Si\n0.912285 0.154958 0.676552 Si\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"V",
"Si"
],
"chemical_system": "Si-Ta-V",
"density": 6.885345518953533,
"density_atomic": 0.07227322490593857,
"volume": 249.05488890839533,
"volume_molar": 8.332464433180663,
"formula_full": "Ta3 V3 Si12",
"formula_reduced": "TaVSi4",
"formula_anonymous": "ABC4",
"energy": -135.33857736,
"energy_per_atom": -7.518809853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.19057736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.948000Z",
"spacegroup": 3
},
{
"id": "mp-1182873",
"created_at": "2022-09-04T14:41:03.047443Z",
"structure_string": "Al8 P16\n1.0\n-3.616283 4.311690 6.943387\n3.616283 -4.311690 6.943387\n3.616283 4.311690 -6.943387\nAl P\n8 16\ndirect\n0.504831 0.585318 0.331291 Al\n0.995169 0.326460 0.080487 Al\n0.745973 0.914682 0.419513 Al\n0.754027 0.173540 0.168709 Al\n0.495169 0.414682 0.668709 Al\n0.004831 0.673540 0.919513 Al\n0.254027 0.085318 0.580487 Al\n0.245973 0.826460 0.831291 Al\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.250000 0.614762 0.364762 P\n0.750000 0.885238 0.135238 P\n0.750000 0.385238 0.635238 P\n0.250000 0.114762 0.864762 P\n0.817692 0.750000 0.567692 P\n0.682308 0.250000 0.932308 P\n0.182308 0.250000 0.432308 P\n0.317692 0.750000 0.067692 P\n0.516494 0.266494 0.250000 P\n0.983506 0.233506 0.750000 P\n0.483506 0.733506 0.750000 P\n0.016494 0.766494 0.250000 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Al",
"P"
],
"chemical_system": "Al-P",
"density": 2.727981980106281,
"density_atomic": 0.05542043624539727,
"volume": 433.0532494138068,
"volume_molar": 10.866281768938885,
"formula_full": "Al8 P16",
"formula_reduced": "AlP2",
"formula_anonymous": "AB2",
"energy": -115.83401234,
"energy_per_atom": -4.826417180833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.83401234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 73
}
]
}