{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10224","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10222","results":[{"id":"mp-26316","created_at":"2022-09-04T14:48:13.176579Z","structure_string":"Cr4 P6 O24\n1.0\n7.569365 -4.285190 0.000000\n7.569365 4.285190 0.000000\n5.143421 0.000000 7.014510\nCr P O\n4 6 24\ndirect\n0.639326 0.639326 0.639326 Cr\n0.139326 0.139326 0.139326 Cr\n0.360674 0.360674 0.360674 Cr\n0.860674 0.860674 0.860674 Cr\n0.250000 0.964770 0.535230 P\n0.464770 0.750000 0.035230 P\n0.964770 0.535230 0.250000 P\n0.535230 0.250000 0.964770 P\n0.035230 0.464770 0.750000 P\n0.750000 0.035230 0.464770 P\n0.865526 0.494995 0.710081 O\n0.365526 0.210081 0.994995 O\n0.581562 0.221667 0.435232 O\n0.081562 0.935232 0.721667 O\n0.710081 0.865526 0.494995 O\n0.210081 0.994995 0.365526 O\n0.435232 0.581562 0.221667 O\n0.935232 0.721667 0.081562 O\n0.494995 0.710081 0.865526 O\n0.721667 0.081562 0.935232 O\n0.278333 0.918438 0.064768 O\n0.994995 0.365526 0.210081 O\n0.221667 0.435232 0.581562 O\n0.778333 0.564768 0.418438 O\n0.505005 0.289919 0.134474 O\n0.005005 0.634474 0.789919 O\n0.564768 0.418438 0.778333 O\n0.064768 0.278333 0.918438 O\n0.289919 0.134474 0.505005 O\n0.789919 0.005005 0.634474 O\n0.418438 0.778333 0.564768 O\n0.918438 0.064768 0.278333 O\n0.134474 0.505005 0.289919 O\n0.634474 0.789919 0.005005 O\n","nsites":34,"nelements":3,"elements":["Cr","P","O"],"chemical_system":"Cr-O-P","density":2.838358126076314,"density_atomic":0.07471745181904367,"volume":455.0476384331702,"volume_molar":8.05988509161805,"formula_full":"Cr4 P6 O24","formula_reduced":"Cr2(PO4)3","formula_anonymous":"A2B3C12","energy":-268.51333916,"energy_per_atom":-7.897451151764706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-244.02933916,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.999814,"is_theoretical":true,"updated_at":"2021-11-28T01:38:38.659000Z","spacegroup":167},{"id":"mp-1043778","created_at":"2022-09-04T14:48:13.124532Z","structure_string":"Ti4 Zn4 Bi4 O20\n1.0\n10.893102 0.000000 0.000000\n0.000000 5.310349 0.000000\n0.000000 2.629275 8.074097\nTi Zn Bi O\n4 4 4 20\ndirect\n0.382020 0.136349 0.057193 Ti\n0.617980 0.863651 0.942807 Ti\n0.882020 0.863651 0.442807 Ti\n0.117980 0.136349 0.557193 Ti\n0.101958 0.526395 0.842878 Zn\n0.898042 0.473605 0.157122 Zn\n0.601958 0.473605 0.657122 Zn\n0.398042 0.526395 0.342878 Zn\n0.895297 0.045666 0.840063 Bi\n0.104703 0.954334 0.159937 Bi\n0.604703 0.045666 0.340063 Bi\n0.395297 0.954334 0.659937 Bi\n0.953916 0.867246 0.644092 O\n0.044625 0.317730 0.687338 O\n0.803152 0.181163 0.317468 O\n0.466018 0.757102 0.483023 O\n0.730649 0.707222 0.505397 O\n0.769351 0.707222 0.005397 O\n0.455375 0.317730 0.187338 O\n0.544625 0.682270 0.812662 O\n0.533982 0.242898 0.516977 O\n0.453916 0.132754 0.855908 O\n0.269351 0.292778 0.494603 O\n0.046084 0.132754 0.355908 O\n0.546084 0.867246 0.144092 O\n0.230649 0.292778 0.994603 O\n0.966018 0.242898 0.016977 O\n0.033982 0.757102 0.983023 O\n0.196848 0.818837 0.682532 O\n0.955375 0.682270 0.312662 O\n0.303152 0.818837 0.182532 O\n0.696848 0.181163 0.817468 O\n","nsites":32,"nelements":4,"elements":["Ti","Zn","Bi","O"],"chemical_system":"Bi-O-Ti-Zn","density":5.7205820015588715,"density_atomic":0.06851432466085368,"volume":467.0556144047277,"volume_molar":8.789608289667354,"formula_full":"Ti4 Zn4 Bi4 O20","formula_reduced":"TiZnBiO5","formula_anonymous":"ABCD5","energy":-222.4747991,"energy_per_atom":-6.952337471875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-208.7347991,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002221,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.394000Z","spacegroup":14},{"id":"mp-1045984","created_at":"2022-09-04T14:48:13.646675Z","structure_string":"Sr2 Mn2 Al1 Tl1 O7\n1.0\n3.701470 0.000000 0.000000\n0.000000 3.701470 0.000000\n0.000000 0.000000 13.410298\nSr Mn Al Tl O\n2 2 1 1 7\ndirect\n0.000000 0.000000 0.812393 Sr\n0.000000 0.000000 0.187607 Sr\n0.500000 0.500000 0.635856 Mn\n0.500000 0.500000 0.364144 Mn\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.590281 O\n0.500000 0.000000 0.590281 O\n0.000000 0.500000 0.409719 O\n0.500000 0.000000 0.409719 O\n0.500000 0.500000 0.790349 O\n0.500000 0.500000 0.209651 O\n0.000000 0.000000 0.000000 O\n","nsites":13,"nelements":5,"elements":["Sr","Mn","Al","Tl","O"],"chemical_system":"Al-Mn-O-Sr-Tl","density":5.680040106222014,"density_atomic":0.07075488931654253,"volume":183.73288581995695,"volume_molar":8.51127154345222,"formula_full":"Sr2 Mn2 Al1 Tl1 O7","formula_reduced":"Sr2Mn2AlTlO7","formula_anonymous":"ABC2D2E7","energy":-91.42593821,"energy_per_atom":-7.032764477692307,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.28093821,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.3450891,"is_theoretical":true,"updated_at":"2021-11-28T01:40:05.945000Z","spacegroup":123},{"id":"mp-1211407","created_at":"2022-09-04T14:48:15.041468Z","structure_string":"La6 Ni6 Bi8\n1.0\n-4.985519 4.985519 4.985519\n4.985519 -4.985519 4.985519\n4.985519 4.985519 -4.985519\nLa Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.344123 0.344123 0.344123 Bi\n0.155877 0.500000 0.000000 Bi\n0.000000 0.155877 0.500000 Bi\n0.844123 0.844123 0.844123 Bi\n0.500000 0.000000 0.155877 Bi\n0.655877 0.500000 0.000000 Bi\n0.500000 0.000000 0.655877 Bi\n0.000000 0.655877 0.500000 Bi\n","nsites":20,"nelements":3,"elements":["La","Ni","Bi"],"chemical_system":"Bi-La-Ni","density":9.572702338816779,"density_atomic":0.04034956687355293,"volume":495.66826981503425,"volume_molar":14.924920455458977,"formula_full":"La6 Ni6 Bi8","formula_reduced":"La3Ni3Bi4","formula_anonymous":"A3B3C4","energy":-108.28111609,"energy_per_atom":-5.4140558045,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.28111609,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0566402,"is_theoretical":true,"updated_at":"2021-11-28T01:40:02.639000Z","spacegroup":220},{"id":"mp-22514","created_at":"2022-09-04T14:48:13.340035Z","structure_string":"Mn4 Sn2\n1.0\n2.253880 -3.903835 0.000000\n2.253880 3.903835 0.000000\n0.000000 0.000000 5.494999\nMn Sn\n4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n","nsites":6,"nelements":2,"elements":["Mn","Sn"],"chemical_system":"Mn-Sn","density":7.850711814849849,"density_atomic":0.06204851524197183,"volume":96.69852657395073,"volume_molar":9.705535638548865,"formula_full":"Mn4 Sn2","formula_reduced":"Mn2Sn","formula_anonymous":"AB2","energy":-43.69968896,"energy_per_atom":-7.283281493333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.69968896,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0658616,"is_theoretical":false,"updated_at":"2021-11-28T01:38:37.825000Z","spacegroup":194},{"id":"mp-1188061","created_at":"2022-09-04T14:48:15.089004Z","structure_string":"Zr6 Sn2\n1.0\n3.160878 -5.474801 0.000000\n3.160878 5.474801 0.000000\n0.000000 0.000000 5.211914\nZr Sn\n6 2\ndirect\n0.167635 0.335271 0.250000 Zr\n0.664729 0.832365 0.250000 Zr\n0.167635 0.832365 0.250000 Zr\n0.832365 0.664729 0.750000 Zr\n0.335271 0.167635 0.750000 Zr\n0.832365 0.167635 0.750000 Zr\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n","nsites":8,"nelements":2,"elements":["Zr","Sn"],"chemical_system":"Sn-Zr","density":7.22411850110123,"density_atomic":0.044349290737685315,"volume":180.38619934911583,"volume_molar":13.578888545522448,"formula_full":"Zr6 Sn2","formula_reduced":"Zr3Sn","formula_anonymous":"AB3","energy":-62.21665319,"energy_per_atom":-7.77708164875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.21665319,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008872,"is_theoretical":true,"updated_at":"2021-11-28T01:38:43.604000Z","spacegroup":194},{"id":"mp-1186012","created_at":"2022-09-04T14:48:13.337780Z","structure_string":"Mn1 In3\n1.0\n-2.169733 2.169733 4.744128\n2.169733 -2.169733 4.744128\n2.169733 2.169733 -4.744128\nMn In\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n","nsites":4,"nelements":2,"elements":["Mn","In"],"chemical_system":"In-Mn","density":7.423684899273656,"density_atomic":0.044774527681703806,"volume":89.3365091070412,"volume_molar":13.449925821240601,"formula_full":"Mn1 In3","formula_reduced":"MnIn3","formula_anonymous":"AB3","energy":-16.46347847,"energy_per_atom":-4.1158696175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.46347847,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.517464,"is_theoretical":true,"updated_at":"2021-11-28T01:38:37.281000Z","spacegroup":139},{"id":"mp-759478","created_at":"2022-09-04T14:48:15.107855Z","structure_string":"Fe12 O12 F12\n1.0\n3.129611 0.000000 0.000000\n0.000000 9.585883 0.000000\n0.000000 0.013774 14.309572\nFe O F\n12 12 12\ndirect\n0.000000 0.994498 0.004305 Fe\n0.000000 0.988391 0.328554 Fe\n0.000000 0.993080 0.669970 Fe\n0.500000 0.772595 0.165093 Fe\n0.500000 0.754840 0.481748 Fe\n0.500000 0.776825 0.833135 Fe\n0.000000 0.500455 0.342674 Fe\n0.000000 0.487751 0.996885 Fe\n0.000000 0.485314 0.663294 Fe\n0.500000 0.216678 0.171456 Fe\n0.500000 0.269486 0.496854 Fe\n0.500000 0.271551 0.831108 Fe\n0.500000 0.900257 0.271116 O\n0.500000 0.907137 0.937589 O\n0.000000 0.843474 0.101672 O\n0.000000 0.848569 0.770044 O\n0.000000 0.851415 0.433971 O\n0.500000 0.594256 0.395960 O\n0.500000 0.402580 0.940476 O\n0.500000 0.404557 0.600767 O\n0.000000 0.341499 0.431759 O\n0.000000 0.351090 0.769610 O\n0.000000 0.146426 0.235653 O\n0.500000 0.094108 0.062586 O\n0.500000 0.899338 0.596839 F\n0.000000 0.646602 0.228652 F\n0.000000 0.658319 0.566859 F\n0.000000 0.652140 0.901497 F\n0.500000 0.594976 0.066631 F\n0.500000 0.600770 0.732993 F\n0.500000 0.401099 0.263556 F\n0.000000 0.346490 0.105798 F\n0.000000 0.153186 0.895088 F\n0.000000 0.148584 0.567565 F\n0.500000 0.096698 0.404836 F\n0.500000 0.104967 0.733409 F\n","nsites":36,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.216690669079795,"density_atomic":0.08385971325690847,"volume":429.2883746181218,"volume_molar":7.181208384949835,"formula_full":"Fe12 O12 F12","formula_reduced":"FeOF","formula_anonymous":"ABC","energy":-256.6493701,"energy_per_atom":-7.129149169444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-215.7893701,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":58.8874231,"is_theoretical":true,"updated_at":"2021-11-28T01:40:09.183000Z","spacegroup":6},{"id":"mp-1222348","created_at":"2022-09-04T14:48:13.252891Z","structure_string":"Li1 Eu2 Ga7\n1.0\n4.297586 0.000000 0.000000\n0.000000 4.297586 0.000000\n0.000000 0.000000 11.041004\nLi Eu Ga\n1 2 7\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.746507 Eu\n0.000000 0.500000 0.253493 Eu\n0.000000 0.500000 0.867112 Ga\n0.500000 0.000000 0.360209 Ga\n0.500000 0.000000 0.132888 Ga\n0.000000 0.500000 0.639791 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n","nsites":10,"nelements":3,"elements":["Li","Eu","Ga"],"chemical_system":"Eu-Ga-Li","density":6.505790996620907,"density_atomic":0.049039076202334546,"volume":203.91901264086093,"volume_molar":12.28028997763484,"formula_full":"Li1 Eu2 Ga7","formula_reduced":"LiEu2Ga7","formula_anonymous":"AB2C7","energy":-48.18633118999999,"energy_per_atom":-4.818633118999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.18633118999999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9254032,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.518000Z","spacegroup":115},{"id":"mp-1180241","created_at":"2022-09-04T14:48:15.030388Z","structure_string":"Na2 Pt1 O6\n1.0\n5.141187 3.166323 0.000000\n-5.141187 3.166323 0.000000\n0.000000 1.083636 3.701722\nNa Pt O\n2 1 6\ndirect\n0.656011 0.343989 0.500000 Na\n0.343989 0.656011 0.500000 Na\n0.000000 0.000000 0.500000 Pt\n0.916191 0.216170 0.820454 O\n0.216170 0.916191 0.820454 O\n0.695862 0.695862 0.734098 O\n0.083809 0.783830 0.179546 O\n0.783830 0.083809 0.179546 O\n0.304138 0.304138 0.265902 O\n","nsites":9,"nelements":3,"elements":["Na","Pt","O"],"chemical_system":"Na-O-Pt","density":4.644124167167126,"density_atomic":0.07467755620461025,"volume":120.51813767634218,"volume_molar":8.064190991333243,"formula_full":"Na2 Pt1 O6","formula_reduced":"Na2PtO6","formula_anonymous":"AB2C6","energy":-45.09010798,"energy_per_atom":-5.010011997777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-44.12410798,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9992072,"is_theoretical":true,"updated_at":"2021-11-28T01:38:41.715000Z","spacegroup":12},{"id":"mp-21003","created_at":"2022-09-04T14:48:13.155406Z","structure_string":"Y8 Re4 C8\n1.0\n5.129900 0.000000 0.000000\n0.000000 6.595198 0.000000\n0.000000 0.000000 9.909782\nY Re C\n8 4 8\ndirect\n0.750000 0.532051 0.783002 Y\n0.250000 0.967949 0.283002 Y\n0.750000 0.680639 0.444309 Y\n0.250000 0.819361 0.944309 Y\n0.750000 0.180639 0.055691 Y\n0.250000 0.319361 0.555691 Y\n0.250000 0.467949 0.216998 Y\n0.750000 0.032051 0.716998 Y\n0.250000 0.278115 0.864925 Re\n0.250000 0.778115 0.635075 Re\n0.750000 0.221885 0.364925 Re\n0.750000 0.721885 0.135075 Re\n0.250000 0.678712 0.451936 C\n0.250000 0.544887 0.759329 C\n0.750000 0.455113 0.240671 C\n0.750000 0.821288 0.951936 C\n0.250000 0.044887 0.740671 C\n0.250000 0.178712 0.048064 C\n0.750000 0.321288 0.548064 C\n0.750000 0.955113 0.259329 C\n","nsites":20,"nelements":3,"elements":["Y","Re","C"],"chemical_system":"C-Re-Y","density":7.687495210358703,"density_atomic":0.05965256975323498,"volume":335.274743112226,"volume_molar":10.095358481473328,"formula_full":"Y8 Re4 C8","formula_reduced":"Y2ReC2","formula_anonymous":"AB2C2","energy":-183.72078523,"energy_per_atom":-9.1860392615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.72078523,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0169867,"is_theoretical":false,"updated_at":"2021-11-28T01:38:36.917000Z","spacegroup":62},{"id":"mp-1227684","created_at":"2022-09-04T14:48:13.151662Z","structure_string":"Ca12 Fe1 Co7 O24\n1.0\n9.232358 0.000000 0.000000\n0.000000 6.371585 0.000000\n0.000000 0.546696 8.766130\nCa Fe Co O\n12 1 7 24\ndirect\n0.686277 0.632005 0.314528 Ca\n0.181671 0.629326 0.815632 Ca\n0.181671 0.370674 0.184368 Ca\n0.686277 0.367995 0.685472 Ca\n0.129777 0.000000 0.500000 Ca\n0.633384 0.000000 0.000000 Ca\n0.818260 0.130534 0.316835 Ca\n0.314476 0.132105 0.814045 Ca\n0.869754 0.500000 0.000000 Ca\n0.365972 0.500000 0.500000 Ca\n0.314476 0.867895 0.185955 Ca\n0.818260 0.869466 0.683165 Ca\n0.000064 0.000000 0.000000 Fe\n0.999911 0.750108 0.250026 Co\n0.499962 0.749967 0.749824 Co\n0.999911 0.249892 0.749974 Co\n0.499962 0.250033 0.250176 Co\n0.497761 0.000000 0.500000 Co\n0.000005 0.500000 0.500000 Co\n0.502463 0.500000 0.000000 Co\n0.099093 0.711864 0.058962 O\n0.600327 0.712008 0.554869 O\n0.064660 0.040725 0.223105 O\n0.568415 0.047680 0.720258 O\n0.836545 0.843400 0.124476 O\n0.331177 0.846407 0.617721 O\n0.902008 0.213046 0.558537 O\n0.399885 0.211997 0.054987 O\n0.669079 0.346569 0.118160 O\n0.162174 0.344975 0.623911 O\n0.431360 0.547521 0.220531 O\n0.935130 0.539588 0.721355 O\n0.902008 0.786954 0.441463 O\n0.399885 0.788003 0.945013 O\n0.935130 0.460412 0.278645 O\n0.431360 0.452479 0.779469 O\n0.162174 0.655025 0.376089 O\n0.669079 0.653431 0.881840 O\n0.099093 0.288136 0.941038 O\n0.600327 0.287992 0.445131 O\n0.331177 0.153593 0.382279 O\n0.836545 0.156600 0.875524 O\n0.568415 0.952320 0.279742 O\n0.064660 0.959275 0.776895 O\n","nsites":44,"nelements":4,"elements":["Ca","Fe","Co","O"],"chemical_system":"Ca-Co-Fe-O","density":4.29347180022046,"density_atomic":0.08532664147938883,"volume":515.6654385679585,"volume_molar":7.05774967300768,"formula_full":"Ca12 Fe1 Co7 O24","formula_reduced":"Ca12FeCo7O24","formula_anonymous":"AB7C12D24","energy":-307.40151545,"energy_per_atom":-6.98639807840909,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-277.19151545,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.0003893,"is_theoretical":true,"updated_at":"2021-11-28T01:38:38.259000Z","spacegroup":3}]}