{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=108","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=106","results":[{"id":"mp-1518191","created_at":"2022-09-04T14:39:41.744328Z","structure_string":"Ba1 Ca1 In1 Bi1 O6\n1.0\n-0.000000 -4.248188 -4.248188\n4.248188 -0.000000 -4.248188\n4.248188 -4.248188 0.000000\nBa Ca In Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 In\n-0.000000 -0.000000 -0.000000 Bi\n0.751500 0.248500 0.248500 O\n0.248500 0.751500 0.751500 O\n0.751500 0.248500 0.751500 O\n0.248500 0.751500 0.248500 O\n0.751500 0.751500 0.248500 O\n0.248500 0.248500 0.751500 O\n","nsites":10,"nelements":5,"elements":["Ba","Ca","In","Bi","O"],"chemical_system":"Ba-Bi-Ca-In-O","density":6.467367976751551,"density_atomic":0.06521670020012336,"volume":153.33495821337314,"volume_molar":9.234047017896513,"formula_full":"Ba1 Ca1 In1 Bi1 O6","formula_reduced":"BaCaInBiO6","formula_anonymous":"ABCDE6","energy":-62.07853383,"energy_per_atom":-6.207853383,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.95653383,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.654000Z","spacegroup":216},{"id":"mp-862747","created_at":"2022-09-04T14:39:39.113382Z","structure_string":"Sr2 Pt1 Au1\n1.0\n0.000000 3.766351 3.766351\n3.766351 0.000000 3.766351\n3.766351 3.766351 0.000000\nSr Pt Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Au\n","nsites":4,"nelements":3,"elements":["Sr","Pt","Au"],"chemical_system":"Au-Pt-Sr","density":8.815811434343685,"density_atomic":0.037434119508221154,"volume":106.85438986007226,"volume_molar":16.087304414031795,"formula_full":"Sr2 Pt1 Au1","formula_reduced":"Sr2PtAu","formula_anonymous":"ABC2","energy":-15.70571044,"energy_per_atom":-3.92642761,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.70571044,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0042435,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.996000Z","spacegroup":225},{"id":"mp-21810","created_at":"2022-09-04T14:39:37.913449Z","structure_string":"Tm10 Ge20 Rh8\n1.0\n13.011580 0.000000 0.000000\n0.000000 13.011580 0.000000\n0.000000 0.000000 4.268218\nTm Ge Rh\n10 20 8\ndirect\n0.113306 0.613306 0.500000 Tm\n0.613306 0.886694 0.500000 Tm\n0.386694 0.113306 0.500000 Tm\n0.886694 0.386694 0.500000 Tm\n0.326128 0.826128 0.500000 Tm\n0.826128 0.673872 0.500000 Tm\n0.173872 0.326128 0.500000 Tm\n0.673872 0.173872 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Tm\n0.343553 0.495755 0.500000 Ge\n0.656447 0.504245 0.500000 Ge\n0.504245 0.343553 0.500000 Ge\n0.495755 0.656447 0.500000 Ge\n0.995755 0.843553 0.500000 Ge\n0.843553 0.004245 0.500000 Ge\n0.156447 0.995755 0.500000 Ge\n0.004245 0.156447 0.500000 Ge\n0.337338 0.299965 0.000000 Ge\n0.662662 0.700035 0.000000 Ge\n0.700035 0.337338 0.000000 Ge\n0.299965 0.662662 0.000000 Ge\n0.799965 0.837338 0.000000 Ge\n0.837338 0.200035 0.000000 Ge\n0.162662 0.799965 0.000000 Ge\n0.200035 0.162662 0.000000 Ge\n0.433201 0.933201 0.000000 Ge\n0.933201 0.566799 0.000000 Ge\n0.566799 0.066799 0.000000 Ge\n0.066799 0.433201 0.000000 Ge\n0.246144 0.979376 0.000000 Rh\n0.753856 0.020624 0.000000 Rh\n0.020624 0.246144 0.000000 Rh\n0.979376 0.753856 0.000000 Rh\n0.479376 0.746144 0.000000 Rh\n0.746144 0.520624 0.000000 Rh\n0.253856 0.479376 0.000000 Rh\n0.520624 0.253856 0.000000 Rh\n","nsites":38,"nelements":3,"elements":["Tm","Ge","Rh"],"chemical_system":"Ge-Rh-Tm","density":9.112297953524102,"density_atomic":0.05258682265017129,"volume":722.6144894281082,"volume_molar":11.451805711977892,"formula_full":"Tm10 Ge20 Rh8","formula_reduced":"Tm5(Ge5Rh2)2","formula_anonymous":"A4B5C10","energy":-225.843731,"energy_per_atom":-5.9432560789473685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-225.843731,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0178864,"is_theoretical":false,"updated_at":"2021-11-28T01:34:34.609000Z","spacegroup":127},{"id":"mp-774320","created_at":"2022-09-04T14:39:41.727079Z","structure_string":"Mn12 O5 F19\n1.0\n4.876646 0.000000 0.000000\n0.254321 5.835048 0.000000\n0.010611 0.143758 15.908113\nMn O F\n12 5 19\ndirect\n0.983865 0.167284 0.415148 Mn\n0.018334 0.838021 0.238200 Mn\n0.995355 0.162626 0.078807 Mn\n0.049162 0.195788 0.756455 Mn\n0.011142 0.817857 0.591108 Mn\n0.988059 0.837793 0.915290 Mn\n0.491042 0.342278 0.586493 Mn\n0.508155 0.354001 0.920056 Mn\n0.511642 0.331233 0.256521 Mn\n0.488877 0.654975 0.084148 Mn\n0.516304 0.650022 0.413229 Mn\n0.485963 0.638963 0.748880 Mn\n0.223052 0.885224 0.129756 O\n0.285473 0.593173 0.646966 O\n0.305983 0.405522 0.813354 O\n0.708540 0.391752 0.027311 O\n0.716786 0.398368 0.366622 O\n0.219874 0.110578 0.305457 F\n0.231029 0.097278 0.638758 F\n0.219916 0.121576 0.969209 F\n0.240229 0.882270 0.468375 F\n0.236301 0.898168 0.808621 F\n0.259111 0.390519 0.144544 F\n0.268685 0.620115 0.309102 F\n0.262491 0.391854 0.475747 F\n0.266063 0.611275 0.974408 F\n0.719548 0.616309 0.192553 F\n0.732334 0.613975 0.524957 F\n0.726274 0.623676 0.852934 F\n0.754970 0.371333 0.688332 F\n0.772916 0.115056 0.188645 F\n0.765753 0.104712 0.531419 F\n0.772431 0.888163 0.352824 F\n0.745895 0.888897 0.024695 F\n0.770968 0.128806 0.861926 F\n0.747480 0.860556 0.699148 F\n","nsites":36,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.035948028843165,"density_atomic":0.07952765369215305,"volume":452.6727286505135,"volume_molar":7.572385805962993,"formula_full":"Mn12 O5 F19","formula_reduced":"Mn12O5F19","formula_anonymous":"A5B12C19","energy":-266.66439754,"energy_per_atom":-7.40734437611111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-234.43539754,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":55.0013132,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.110000Z","spacegroup":1},{"id":"mp-867664","created_at":"2022-09-04T14:39:41.762160Z","structure_string":"Li5 Co5 O10\n1.0\n4.949633 0.187690 0.042602\n-1.006710 4.899239 -0.136496\n-1.645142 -2.634445 6.906884\nLi Co O\n5 5 10\ndirect\n0.213037 0.914599 0.414704 Li\n0.391901 0.289084 0.779115 Li\n0.500000 0.500000 0.500000 Li\n0.608099 0.710916 0.220885 Li\n0.786963 0.085401 0.585296 Li\n0.102544 0.698500 0.694515 Co\n0.000000 0.500000 0.000000 Co\n0.697374 0.896950 0.898907 Co\n0.302626 0.103050 0.101093 Co\n0.897456 0.301500 0.305485 Co\n0.037815 0.081056 0.857600 O\n0.347545 0.726382 0.948594 O\n0.130325 0.323029 0.548411 O\n0.227509 0.472513 0.230618 O\n0.445949 0.890471 0.666357 O\n0.554051 0.109529 0.333643 O\n0.772491 0.527487 0.769382 O\n0.869675 0.676971 0.451589 O\n0.652455 0.273618 0.051406 O\n0.962185 0.918944 0.142400 O\n","nsites":20,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.851060819971266,"density_atomic":0.11939461381879095,"volume":167.51174412569938,"volume_molar":5.043896510390324,"formula_full":"Li5 Co5 O10","formula_reduced":"LiCoO2","formula_anonymous":"ABC2","energy":-127.89441575,"energy_per_atom":-6.3947207875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.83441575,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9988689,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.081000Z","spacegroup":2},{"id":"mp-866539","created_at":"2022-09-04T14:39:38.929903Z","structure_string":"Ca8 Sn4 S16\n1.0\n3.783912 0.000000 0.000000\n0.000000 12.579130 0.000000\n0.000000 0.000000 14.017623\nCa Sn S\n8 4 16\ndirect\n0.250000 0.101919 0.913687 Ca\n0.250000 0.601919 0.586313 Ca\n0.750000 0.898081 0.086313 Ca\n0.750000 0.398081 0.413687 Ca\n0.250000 0.066482 0.372977 Ca\n0.250000 0.566482 0.127023 Ca\n0.750000 0.933518 0.627023 Ca\n0.750000 0.433518 0.872977 Ca\n0.250000 0.777074 0.334476 Sn\n0.250000 0.277074 0.165524 Sn\n0.750000 0.222926 0.665524 Sn\n0.750000 0.722926 0.834476 Sn\n0.250000 0.292692 0.795635 S\n0.250000 0.792692 0.704365 S\n0.750000 0.707308 0.204365 S\n0.750000 0.207308 0.295635 S\n0.250000 0.369277 0.563221 S\n0.250000 0.869277 0.936779 S\n0.750000 0.630723 0.436779 S\n0.750000 0.130723 0.063221 S\n0.250000 0.936026 0.221876 S\n0.250000 0.436026 0.278124 S\n0.750000 0.063974 0.778124 S\n0.750000 0.563974 0.721876 S\n0.250000 0.103923 0.570068 S\n0.250000 0.603923 0.929932 S\n0.750000 0.896077 0.429932 S\n0.750000 0.396077 0.070068 S\n","nsites":28,"nelements":3,"elements":["Ca","Sn","S"],"chemical_system":"Ca-S-Sn","density":3.25655294508951,"density_atomic":0.04196546335096938,"volume":667.2153186020574,"volume_molar":14.350230592320841,"formula_full":"Ca8 Sn4 S16","formula_reduced":"Ca2SnS4","formula_anonymous":"AB2C4","energy":-136.48733404,"energy_per_atom":-4.874547644285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.43933404,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007468,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.490000Z","spacegroup":62},{"id":"mp-977402","created_at":"2022-09-04T14:39:37.111469Z","structure_string":"Np1 In1 Rh2\n1.0\n0.000000 3.324396 3.324396\n3.324396 0.000000 3.324396\n3.324396 3.324396 0.000000\nNp In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n","nsites":4,"nelements":3,"elements":["Np","In","Rh"],"chemical_system":"In-Np-Rh","density":12.601614797732552,"density_atomic":0.05443669403239062,"volume":73.47984794263851,"volume_molar":11.062649683349138,"formula_full":"Np1 In1 Rh2","formula_reduced":"NpInRh2","formula_anonymous":"ABC2","energy":-31.15605258,"energy_per_atom":-7.789013145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.15605258,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013853,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.558000Z","spacegroup":225},{"id":"mp-1226660","created_at":"2022-09-04T14:39:43.295877Z","structure_string":"Co19 Si8 B4\n1.0\n-4.316595 4.319935 2.109379\n-4.316595 -4.319935 -2.109379\n0.000000 -0.006945 8.452251\nCo Si B\n19 8 4\ndirect\n0.873267 0.722780 0.714258 Co\n0.871986 0.716031 0.210989 Co\n0.127267 0.281714 0.286899 Co\n0.126416 0.277613 0.790108 Co\n0.277613 0.126416 0.459892 Co\n0.281714 0.127267 0.963101 Co\n0.722780 0.873267 0.535742 Co\n0.716031 0.871986 0.039011 Co\n0.724000 0.125097 0.347736 Co\n0.717800 0.126874 0.852768 Co\n0.277012 0.874994 0.648205 Co\n0.282391 0.872290 0.148054 Co\n0.126874 0.717800 0.397232 Co\n0.125097 0.724000 0.902264 Co\n0.874994 0.277012 0.601795 Co\n0.872290 0.282391 0.101946 Co\n0.500868 0.500868 0.125000 Co\n0.500605 0.499665 0.410875 Co\n0.499665 0.500605 0.839125 Co\n0.499657 0.179032 0.178682 Si\n0.501052 0.177373 0.641308 Si\n0.499590 0.823957 0.803013 Si\n0.499497 0.821693 0.339843 Si\n0.823957 0.499590 0.446987 Si\n0.821693 0.499497 0.910157 Si\n0.177373 0.501052 0.608692 Si\n0.179032 0.499657 0.071318 Si\n0.001478 0.001478 0.125000 B\n0.998379 0.998379 0.625000 B\n0.002812 0.996809 0.371601 B\n0.996809 0.002812 0.878399 B\n","nsites":31,"nelements":3,"elements":["Co","Si","B"],"chemical_system":"B-Co-Si","density":7.3069587325866285,"density_atomic":0.09830295807073047,"volume":315.3516497203983,"volume_molar":6.126103301659527,"formula_full":"Co19 Si8 B4","formula_reduced":"Co19(Si2B)4","formula_anonymous":"A4B8C19","energy":-217.90511661,"energy_per_atom":-7.02919731,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.47311661,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.2593049,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.849000Z","spacegroup":5},{"id":"mp-18206","created_at":"2022-09-04T14:39:41.956895Z","structure_string":"Co24 As12\n1.0\n5.948957 -10.303896 0.000000\n5.948957 10.303896 0.000000\n0.000000 0.000000 3.581934\nCo As\n24 12\ndirect\n0.312383 0.000000 0.000000 Co\n0.687617 0.687617 0.000000 Co\n0.000000 0.312383 0.000000 Co\n0.796845 0.000000 0.000000 Co\n0.203155 0.203155 0.000000 Co\n0.000000 0.796845 0.000000 Co\n0.172459 0.543722 0.500000 Co\n0.371263 0.827541 0.500000 Co\n0.456278 0.628737 0.500000 Co\n0.628737 0.456278 0.500000 Co\n0.827541 0.371263 0.500000 Co\n0.543722 0.172459 0.500000 Co\n0.127865 0.000000 0.500000 Co\n0.872135 0.872135 0.500000 Co\n0.000000 0.127865 0.500000 Co\n0.628050 0.000000 0.500000 Co\n0.371950 0.371950 0.500000 Co\n0.000000 0.628050 0.500000 Co\n0.175276 0.718679 0.000000 Co\n0.543402 0.824724 0.000000 Co\n0.281321 0.456598 0.000000 Co\n0.456598 0.281321 0.000000 Co\n0.824724 0.543402 0.000000 Co\n0.718679 0.175276 0.000000 Co\n0.000000 0.000000 0.000000 As\n0.502780 0.000000 0.000000 As\n0.497220 0.497220 0.000000 As\n0.000000 0.502780 0.000000 As\n0.336286 0.158454 0.500000 As\n0.822168 0.663714 0.500000 As\n0.841546 0.177832 0.500000 As\n0.177832 0.841546 0.500000 As\n0.663714 0.822168 0.500000 As\n0.158454 0.336286 0.500000 As\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n","nsites":36,"nelements":2,"elements":["Co","As"],"chemical_system":"As-Co","density":8.748235135935715,"density_atomic":0.08198089010895665,"volume":439.1267276087662,"volume_molar":7.345786014272691,"formula_full":"Co24 As12","formula_reduced":"Co2As","formula_anonymous":"AB2","energy":-231.57499036,"energy_per_atom":-6.432638621111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-231.57499036,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.3807141,"is_theoretical":false,"updated_at":"2021-11-28T01:34:27.373000Z","spacegroup":189},{"id":"mp-1229030","created_at":"2022-09-04T14:39:41.988025Z","structure_string":"Ag1 Ge1 Bi1 Te3\n1.0\n-2.179302 3.074033 6.547881\n2.179302 -3.074033 6.547881\n2.179302 3.074033 -6.547881\nAg Ge Bi Te\n1 1 1 3\ndirect\n0.999047 0.999047 0.000000 Ag\n0.671212 0.671212 0.000000 Ge\n0.332081 0.332081 0.000000 Bi\n0.829048 0.329048 0.500000 Te\n0.507444 0.007444 0.500000 Te\n0.161169 0.661169 0.500000 Te\n","nsites":6,"nelements":4,"elements":["Ag","Ge","Bi","Te"],"chemical_system":"Ag-Bi-Ge-Te","density":7.308731531874199,"density_atomic":0.03419515197598972,"volume":175.46346933076734,"volume_molar":17.611095175797065,"formula_full":"Ag1 Ge1 Bi1 Te3","formula_reduced":"AgGeBiTe3","formula_anonymous":"ABCD3","energy":-22.62610907,"energy_per_atom":-3.771018178333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.36010907,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026604,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.015000Z","spacegroup":44},{"id":"mp-3105","created_at":"2022-09-04T14:39:42.035059Z","structure_string":"Lu1 B1 Pd3\n1.0\n4.286119 0.000000 0.000000\n0.000000 4.286119 0.000000\n0.000000 0.000000 4.286119\nLu B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n","nsites":5,"nelements":3,"elements":["Lu","B","Pd"],"chemical_system":"B-Lu-Pd","density":10.650757092134663,"density_atomic":0.06350052712030457,"volume":78.73950385525583,"volume_molar":9.483607511778267,"formula_full":"Lu1 B1 Pd3","formula_reduced":"LuBPd3","formula_anonymous":"ABC3","energy":-29.98707602,"energy_per_atom":-5.997415204,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.98707602,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.18e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.895000Z","spacegroup":221},{"id":"mp-1214324","created_at":"2022-09-04T14:40:00.464674Z","structure_string":"Ba1 Sm1 Fe1 Cu1 O5\n1.0\n3.927110 0.000000 0.000000\n0.000000 3.927110 0.000000\n0.000000 0.000000 8.038213\nBa Sm Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.745329 Ba\n0.500000 0.500000 0.209286 Sm\n0.000000 0.000000 0.453520 Fe\n0.000000 0.000000 0.994648 Cu\n0.500000 0.000000 0.384158 O\n0.000000 0.500000 0.384158 O\n0.500000 0.000000 0.015299 O\n0.000000 0.500000 0.015299 O\n0.000000 0.000000 0.686303 O\n","nsites":9,"nelements":5,"elements":["Ba","Sm","Fe","Cu","O"],"chemical_system":"Ba-Cu-Fe-O-Sm","density":6.524380696422713,"density_atomic":0.07260004115451665,"volume":123.9668718760786,"volume_molar":8.294955022384785,"formula_full":"Ba1 Sm1 Fe1 Cu1 O5","formula_reduced":"BaSmFeCuO5","formula_anonymous":"ABCDE5","energy":-66.02171103,"energy_per_atom":-7.3357456700000006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-60.33071103,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9647801,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.909000Z","spacegroup":99}]}