{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10227","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-band_gap&page=10225","results":[{"id":"mp-1188929","created_at":"2022-09-04T14:48:22.171183Z","structure_string":"Ti2 Nb6 S12\n1.0\n2.901761 -5.025998 0.000000\n2.901761 5.025998 0.000000\n0.000000 0.000000 12.556707\nTi Nb S\n2 6 12\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.998029 Nb\n0.666667 0.333333 0.001971 Nb\n0.666667 0.333333 0.498029 Nb\n0.333333 0.666667 0.501971 Nb\n0.331972 0.334172 0.373525 S\n0.665828 0.997800 0.373525 S\n0.002200 0.668028 0.373525 S\n0.334172 0.331972 0.626475 S\n0.997800 0.665828 0.626475 S\n0.668028 0.002200 0.626475 S\n0.668028 0.665828 0.873525 S\n0.334172 0.002200 0.873525 S\n0.997800 0.331972 0.873525 S\n0.665828 0.668028 0.126475 S\n0.002200 0.334172 0.126475 S\n0.331972 0.997800 0.126475 S\n","nsites":20,"nelements":3,"elements":["Ti","Nb","S"],"chemical_system":"Nb-S-Ti","density":4.705835890264973,"density_atomic":0.054605990430367395,"volume":366.2601821223928,"volume_molar":11.028351857621423,"formula_full":"Ti2 Nb6 S12","formula_reduced":"Ti(NbS2)3","formula_anonymous":"AB3C6","energy":-156.85191523,"energy_per_atom":-7.8425957615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.81591523,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0375963,"is_theoretical":false,"updated_at":"2021-11-28T01:39:30.586000Z","spacegroup":182},{"id":"mp-1219380","created_at":"2022-09-04T14:48:22.192260Z","structure_string":"Sc4 Co3 Sb4\n1.0\n4.294007 0.000000 0.000000\n0.000000 6.873825 0.000000\n0.000000 0.052216 7.321515\nSc Co Sb\n4 3 4\ndirect\n0.500000 0.499017 0.723116 Sc\n0.500000 0.996007 0.782224 Sc\n0.000000 0.500096 0.278823 Sc\n0.000000 0.010409 0.215665 Sc\n0.500000 0.147350 0.430551 Co\n0.000000 0.348323 0.929762 Co\n0.000000 0.853861 0.568215 Co\n0.500000 0.767079 0.398589 Sb\n0.500000 0.271116 0.093516 Sb\n0.000000 0.230468 0.598956 Sb\n0.000000 0.723574 0.910883 Sb\n","nsites":11,"nelements":3,"elements":["Sc","Co","Sb"],"chemical_system":"Co-Sb-Sc","density":6.482701795648227,"density_atomic":0.05090149164434269,"volume":216.10368664358316,"volume_molar":11.83097108838718,"formula_full":"Sc4 Co3 Sb4","formula_reduced":"Sc4Co3Sb4","formula_anonymous":"A3B4C4","energy":-71.47994938,"energy_per_atom":-6.4981772163636355,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.71194938,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0314658,"is_theoretical":true,"updated_at":"2021-11-28T01:39:16.304000Z","spacegroup":6},{"id":"mp-1192156","created_at":"2022-09-04T14:48:22.206394Z","structure_string":"Cu1 C4 S4 N2 O12\n1.0\n-7.838443 0.000000 0.000000\n3.831614 8.141668 0.000000\n-1.693151 -3.784747 -8.675770\nCu C S N O\n1 4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.140363 0.483001 0.109637 C\n0.859637 0.516999 0.890363 C\n0.216388 0.062418 0.904019 C\n0.783612 0.937582 0.095981 C\n0.271825 0.905959 0.331026 S\n0.728175 0.094041 0.668974 S\n0.157965 0.743728 0.560308 S\n0.842035 0.256272 0.439692 S\n0.147447 0.835370 0.457980 N\n0.852553 0.164630 0.542020 N\n0.156307 0.943938 0.255753 O\n0.843693 0.056062 0.744247 O\n0.002499 0.424639 0.167349 O\n0.997501 0.575361 0.832651 O\n0.375519 0.122883 0.925241 O\n0.624481 0.877117 0.074759 O\n0.331770 0.712445 0.551795 O\n0.668230 0.287555 0.448205 O\n0.427798 0.371647 0.292926 O\n0.572202 0.628353 0.707074 O\n0.581437 0.525632 0.315110 O\n0.418563 0.474368 0.684890 O\n","nsites":23,"nelements":5,"elements":["Cu","C","S","N","O"],"chemical_system":"C-Cu-N-O-S","density":1.379173128773318,"density_atomic":0.04154096801933511,"volume":553.6702945702837,"volume_molar":14.496871515360485,"formula_full":"Cu1 C4 S4 N2 O12","formula_reduced":"CuC4S4(NO6)2","formula_anonymous":"AB2C4D4E12","energy":-140.91395652,"energy_per_atom":-6.126693761739131,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.25995652,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9895606,"is_theoretical":true,"updated_at":"2021-11-28T01:39:04.521000Z","spacegroup":2},{"id":"mp-1025810","created_at":"2022-09-04T14:48:22.222894Z","structure_string":"Te2 Mo2 W1 Se2 S2\n1.0\n1.673041 -2.897792 0.000000\n1.673041 2.897792 0.000000\n0.000000 0.000000 30.944770\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666667 0.333333 0.517113 Te\n0.666667 0.333333 0.639523 Te\n0.333333 0.666667 0.115652 Mo\n0.333333 0.666667 0.578323 Mo\n0.666667 0.333333 0.346965 W\n0.666667 0.333333 0.061833 Se\n0.666667 0.333333 0.169474 Se\n0.333333 0.666667 0.396155 S\n0.333333 0.666667 0.297802 S\n","nsites":9,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":4.720541350894267,"density_atomic":0.029995179243676652,"volume":300.0482153110423,"volume_molar":20.077028748776492,"formula_full":"Te2 Mo2 W1 Se2 S2","formula_reduced":"Te2Mo2W(SeS)2","formula_anonymous":"AB2C2D2E2","energy":-63.80171243,"energy_per_atom":-7.0890791588888895,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.00771243,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002128,"is_theoretical":true,"updated_at":"2021-11-28T01:39:03.113000Z","spacegroup":156},{"id":"mp-756047","created_at":"2022-09-04T14:48:22.226080Z","structure_string":"Fe6 O8 F4\n1.0\n4.662265 0.000000 0.000000\n0.041815 5.556330 0.000000\n0.058516 0.651284 7.703604\nFe O F\n6 8 4\ndirect\n0.541815 0.840447 0.657061 Fe\n0.500000 0.500000 0.000000 Fe\n0.458185 0.159553 0.342939 Fe\n0.004581 0.326855 0.686605 Fe\n0.995419 0.673145 0.313395 Fe\n0.000000 0.000000 0.000000 Fe\n0.804354 0.035246 0.784931 O\n0.800442 0.716468 0.090445 O\n0.694021 0.536051 0.765039 O\n0.695526 0.874007 0.427338 O\n0.304474 0.125993 0.572662 O\n0.305979 0.463949 0.234961 O\n0.195646 0.964754 0.215069 O\n0.199558 0.283532 0.909555 O\n0.807928 0.370056 0.435897 F\n0.704560 0.211070 0.113326 F\n0.295440 0.788930 0.886674 F\n0.192072 0.629944 0.564103 F\n","nsites":18,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.485453014304878,"density_atomic":0.09019730653946392,"volume":199.56250015209136,"volume_molar":6.676630368518975,"formula_full":"Fe6 O8 F4","formula_reduced":"Fe3(O2F)2","formula_anonymous":"A2B3C4","energy":-129.86272761,"energy_per_atom":-7.2145959783333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.98272761,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":28.0034173,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.567000Z","spacegroup":2},{"id":"mp-1234884","created_at":"2022-09-04T14:48:22.372762Z","structure_string":"Mg1 Fe8 O14 F2\n1.0\n-4.789346 4.680285 -2.882321\n5.391671 5.245409 -2.902089\n-0.279237 -4.965515 -2.905162\nMg Fe O F\n1 8 14 2\ndirect\n0.870083 0.363097 0.233519 Mg\n0.735232 0.222603 0.523955 Fe\n0.518754 0.989639 0.993035 Fe\n0.268096 0.202993 0.556815 Fe\n0.732643 0.780958 0.470592 Fe\n0.477545 0.546644 0.960525 Fe\n0.006409 0.952281 0.016831 Fe\n0.235421 0.750969 0.495696 Fe\n0.015210 0.510858 0.977545 Fe\n0.991975 0.160624 0.351844 O\n0.914407 0.272808 0.867772 O\n0.609634 0.231639 0.171062 O\n0.335827 0.009949 0.679660 O\n0.517331 0.330452 0.668301 O\n0.751938 0.585068 0.140891 O\n0.729775 0.911870 0.824714 O\n0.231847 0.434168 0.833933 O\n0.474958 0.679034 0.327545 O\n0.659493 0.970325 0.327704 O\n0.127912 0.503716 0.317694 O\n0.414928 0.745673 0.835168 O\n0.081870 0.762342 0.141313 O\n0.003845 0.831108 0.638271 O\n0.833347 0.495825 0.608674 F\n0.276334 0.070170 0.167892 F\n","nsites":25,"nelements":4,"elements":["Mg","Fe","O","F"],"chemical_system":"F-Fe-Mg-O","density":4.168024739982742,"density_atomic":0.08560232946491579,"volume":292.04812715109904,"volume_molar":7.0350197215931844,"formula_full":"Mg1 Fe8 O14 F2","formula_reduced":"MgFe8(O7F)2","formula_anonymous":"AB2C8D14","energy":-183.10435604,"energy_per_atom":-7.3241742416,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-154.51435604,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:39:45.565000Z","spacegroup":1},{"id":"mp-759286","created_at":"2022-09-04T14:48:26.724508Z","structure_string":"Na1 Ni2 O3\n1.0\n3.008530 -0.000232 -0.000012\n-1.504466 2.606032 0.000518\n-0.000031 0.001529 7.719800\nNa Ni O\n1 2 3\ndirect\n0.999988 0.000001 0.499853 Na\n0.333352 0.666693 0.161678 Ni\n0.666645 0.333307 0.838400 Ni\n0.333311 0.666585 0.707960 O\n0.000010 0.000003 0.999993 O\n0.666676 0.333412 0.292117 O\n","nsites":6,"nelements":3,"elements":["Na","Ni","O"],"chemical_system":"Na-Ni-O","density":5.168339599945393,"density_atomic":0.09913578775779416,"volume":60.52304758659946,"volume_molar":6.074638529844671,"formula_full":"Na1 Ni2 O3","formula_reduced":"NaNi2O3","formula_anonymous":"AB2C3","energy":-35.37168785,"energy_per_atom":-5.895281308333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.22868785,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.002508,"is_theoretical":true,"updated_at":"2021-11-28T01:39:48.835000Z","spacegroup":164},{"id":"mp-1027050","created_at":"2022-09-04T14:48:22.209240Z","structure_string":"Te2 Mo2 W2 Se2 S4\n1.0\n1.654081 -2.864953 0.000000\n1.654081 2.864953 0.000000\n0.000000 0.000000 37.694557\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332857 Te\n0.333333 0.666667 0.230703 Te\n0.333333 0.666667 0.093900 Mo\n0.666667 0.333333 0.657534 Mo\n0.333333 0.666667 0.469698 W\n0.666667 0.333333 0.281787 W\n0.333333 0.666667 0.702147 Se\n0.333333 0.666667 0.612930 Se\n0.666667 0.333333 0.053377 S\n0.666667 0.333333 0.428991 S\n0.666667 0.333333 0.134442 S\n0.666667 0.333333 0.510382 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.117169873917625,"density_atomic":0.03358909726329811,"volume":357.25878269172995,"volume_molar":17.92885564263208,"formula_full":"Te2 Mo2 W2 Se2 S4","formula_reduced":"TeMoWSeS2","formula_anonymous":"ABCDE2","energy":-87.04692218000001,"energy_per_atom":-7.253910181666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.09092218,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001135,"is_theoretical":true,"updated_at":"2021-11-28T01:38:53.122000Z","spacegroup":156},{"id":"mp-1029016","created_at":"2022-09-04T14:48:22.215081Z","structure_string":"Te2 Mo1 W3 Se2 S4\n1.0\n1.653147 -2.863335 0.000000\n1.653147 2.863335 0.000000\n0.000000 0.000000 42.735304\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333333 0.666667 0.324704 Te\n0.333333 0.666667 0.235141 Te\n0.666667 0.333333 0.279924 Mo\n0.333333 0.666667 0.092410 W\n0.333333 0.666667 0.472437 W\n0.666667 0.333333 0.658148 W\n0.666667 0.333333 0.432898 Se\n0.666667 0.333333 0.511967 Se\n0.333333 0.666667 0.694054 S\n0.666667 0.333333 0.056503 S\n0.666667 0.333333 0.128318 S\n0.333333 0.666667 0.622245 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":4.8794635477196,"density_atomic":0.02966066047018388,"volume":404.5762909447986,"volume_molar":20.303461435235754,"formula_full":"Te2 Mo1 W3 Se2 S4","formula_reduced":"Te2MoW3(SeS2)2","formula_anonymous":"AB2C2D3E4","energy":-89.27023268,"energy_per_atom":-7.439186056666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.31423268,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004459,"is_theoretical":true,"updated_at":"2021-11-28T01:39:28.933000Z","spacegroup":156},{"id":"mp-1180495","created_at":"2022-09-04T14:48:22.217371Z","structure_string":"Mn6 W20 C8\n1.0\n8.005280 0.001160 0.000000\n-4.001635 6.933356 0.000000\n0.000000 0.000000 8.027776\nMn W C\n6 20 8\ndirect\n0.466780 0.533220 0.250000 Mn\n0.466939 0.933796 0.250000 Mn\n0.066204 0.533061 0.250000 Mn\n0.533220 0.466780 0.750000 Mn\n0.533061 0.066204 0.750000 Mn\n0.933796 0.466939 0.750000 Mn\n0.117603 0.882397 0.250000 W\n0.117494 0.235127 0.250000 W\n0.764873 0.882506 0.250000 W\n0.882397 0.117603 0.750000 W\n0.882506 0.764873 0.750000 W\n0.235127 0.117494 0.750000 W\n0.208918 0.791083 0.941301 W\n0.208984 0.417856 0.941109 W\n0.582144 0.791016 0.941109 W\n0.791083 0.208918 0.058699 W\n0.791016 0.582144 0.058891 W\n0.417856 0.208984 0.058891 W\n0.791083 0.208918 0.441301 W\n0.791016 0.582144 0.441109 W\n0.417856 0.208984 0.441109 W\n0.208918 0.791083 0.558699 W\n0.208984 0.417856 0.558891 W\n0.582144 0.791016 0.558891 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.333224 0.666776 0.250000 C\n0.666776 0.333224 0.750000 C\n","nsites":34,"nelements":3,"elements":["Mn","W","C"],"chemical_system":"C-Mn-W","density":15.287890491514815,"density_atomic":0.0763004896028846,"volume":445.60657706074016,"volume_molar":7.892663325416365,"formula_full":"Mn6 W20 C8","formula_reduced":"Mn3(W5C2)2","formula_anonymous":"A3B4C10","energy":-379.75942142,"energy_per_atom":-11.16939474764706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-379.75942142,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.2004798,"is_theoretical":true,"updated_at":"2021-11-28T01:39:02.908000Z","spacegroup":194},{"id":"mp-1006399","created_at":"2022-09-04T14:48:22.225329Z","structure_string":"Ce2 Zn2 In2\n1.0\n2.391548 -4.142282 0.000000\n2.391548 4.142282 0.000000\n0.000000 0.000000 7.374125\nCe Zn In\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n","nsites":6,"nelements":3,"elements":["Ce","Zn","In"],"chemical_system":"Ce-In-Zn","density":7.281738476849674,"density_atomic":0.04106690712790752,"volume":146.10304061399907,"volume_molar":14.664217934024988,"formula_full":"Ce2 Zn2 In2","formula_reduced":"CeZnIn","formula_anonymous":"ABC","energy":-21.94406831,"energy_per_atom":-3.657344718333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.94406831,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0417858,"is_theoretical":false,"updated_at":"2021-11-28T01:38:53.392000Z","spacegroup":194},{"id":"mp-1217617","created_at":"2022-09-04T14:48:22.247224Z","structure_string":"Tb1 Ag1 Sn1\n1.0\n0.000000 0.000000 3.287963\n2.565984 4.443643 0.000000\n-2.565984 4.443643 0.000000\nTb Ag Sn\n1 1 1\ndirect\n0.000000 0.666658 0.666658 Tb\n0.000000 0.333335 0.333335 Ag\n0.500000 0.000007 0.000007 Sn\n","nsites":3,"nelements":3,"elements":["Tb","Ag","Sn"],"chemical_system":"Ag-Sn-Tb","density":8.537435922008905,"density_atomic":0.04001024701556092,"volume":74.98079176649996,"volume_molar":15.051496077137061,"formula_full":"Tb1 Ag1 Sn1","formula_reduced":"TbAgSn","formula_anonymous":"ABC","energy":-11.9486054,"energy_per_atom":-3.9828684666666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.9486054,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001242,"is_theoretical":true,"updated_at":"2021-11-28T01:39:38.789000Z","spacegroup":187}]}