{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=41","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=39","results":[{"id":"mp-976743","created_at":"2022-09-04T14:46:12.196184Z","structure_string":"Li1 Er2 In1\n1.0\n0.000000 3.694789 3.694789\n3.694789 0.000000 3.694789\n3.694789 3.694789 0.000000\nLi Er In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 In\n","nsites":4,"nelements":3,"elements":["Li","Er","In"],"chemical_system":"Er-In-Li","density":7.510671256790068,"density_atomic":0.03965163225506132,"volume":100.87857100736178,"volume_molar":15.18762385684969,"formula_full":"Li1 Er2 In1","formula_reduced":"LiEr2In","formula_anonymous":"ABC2","energy":-14.79983212,"energy_per_atom":-3.69995803,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.79983212,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007047,"is_theoretical":true,"updated_at":"2021-11-28T01:37:26.702000Z","spacegroup":225},{"id":"mp-1095307","created_at":"2022-09-04T14:46:12.050104Z","structure_string":"Ce4 Sb4 Au4\n1.0\n2.341947 -4.056371 0.000000\n2.341947 4.056371 0.000000\n0.000000 0.000000 16.514659\nCe Sb Au\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.333333 0.666667 0.388575 Sb\n0.666667 0.333333 0.611425 Sb\n0.666667 0.333333 0.888575 Sb\n0.333333 0.666667 0.111425 Sb\n0.666667 0.333333 0.340585 Au\n0.333333 0.666667 0.659415 Au\n0.333333 0.666667 0.840585 Au\n0.666667 0.333333 0.159415 Au\n","nsites":12,"nelements":3,"elements":["Ce","Sb","Au"],"chemical_system":"Au-Ce-Sb","density":9.713113274153468,"density_atomic":0.03824431689226561,"volume":313.7721098223312,"volume_molar":15.746498432602143,"formula_full":"Ce4 Sb4 Au4","formula_reduced":"CeSbAu","formula_anonymous":"ABC","energy":-64.07780202,"energy_per_atom":-5.339816835,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.30980201999999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.950713,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.869000Z","spacegroup":194},{"id":"mp-7711","created_at":"2022-09-04T14:46:10.601503Z","structure_string":"Ag2 O1\n1.0\n1.607734 -2.784677 0.000000\n1.607734 2.784677 0.000000\n0.000000 0.000000 4.988547\nAg O\n2 1\ndirect\n0.333333 0.666667 0.287379 Ag\n0.666667 0.333333 0.712621 Ag\n0.000000 0.000000 0.000000 O\n","nsites":3,"nelements":2,"elements":["Ag","O"],"chemical_system":"Ag-O","density":8.614878187275739,"density_atomic":0.0671627030764648,"volume":44.66764830153571,"volume_molar":8.966495516334101,"formula_full":"Ag2 O1","formula_reduced":"Ag2O","formula_anonymous":"AB2","energy":-11.22209286,"energy_per_atom":-3.74069762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.53509286,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017521,"is_theoretical":false,"updated_at":"2021-11-28T01:37:13.945000Z","spacegroup":164},{"id":"mp-21806","created_at":"2022-09-04T14:46:12.628021Z","structure_string":"Y4 Ni20 Ge12\n1.0\n3.871650 0.000000 0.000000\n0.000000 6.807046 0.000000\n0.000000 0.000000 19.143463\nY Ni Ge\n4 20 12\ndirect\n0.250000 0.621500 0.854797 Y\n0.750000 0.378500 0.145203 Y\n0.750000 0.121500 0.645203 Y\n0.250000 0.878500 0.354797 Y\n0.750000 0.857354 0.112875 Ni\n0.250000 0.883117 0.986044 Ni\n0.750000 0.116883 0.013956 Ni\n0.750000 0.383117 0.513956 Ni\n0.250000 0.366276 0.003932 Ni\n0.750000 0.633724 0.996068 Ni\n0.750000 0.866276 0.496068 Ni\n0.250000 0.133724 0.503932 Ni\n0.250000 0.689639 0.199929 Ni\n0.750000 0.310361 0.800071 Ni\n0.750000 0.189639 0.300071 Ni\n0.250000 0.810361 0.699929 Ni\n0.250000 0.073638 0.207676 Ni\n0.750000 0.926362 0.792324 Ni\n0.750000 0.573638 0.292324 Ni\n0.250000 0.142646 0.887125 Ni\n0.250000 0.357354 0.387125 Ni\n0.750000 0.642646 0.612875 Ni\n0.250000 0.426362 0.707676 Ni\n0.250000 0.616883 0.486044 Ni\n0.250000 0.409417 0.586455 Ge\n0.250000 0.383040 0.263271 Ge\n0.750000 0.616960 0.736729 Ge\n0.750000 0.883040 0.236729 Ge\n0.250000 0.649404 0.075560 Ge\n0.750000 0.350596 0.924440 Ge\n0.750000 0.149404 0.424440 Ge\n0.250000 0.850596 0.575560 Ge\n0.250000 0.116960 0.763271 Ge\n0.750000 0.909417 0.913545 Ge\n0.750000 0.590583 0.413545 Ge\n0.250000 0.090583 0.086455 Ge\n","nsites":36,"nelements":3,"elements":["Y","Ni","Ge"],"chemical_system":"Ge-Ni-Y","density":7.903090966684427,"density_atomic":0.07135546197362645,"volume":504.51638885479974,"volume_molar":8.439635303918053,"formula_full":"Y4 Ni20 Ge12","formula_reduced":"YNi5Ge3","formula_anonymous":"AB3C5","energy":-216.15434024,"energy_per_atom":-6.004287228888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.15434024,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012766,"is_theoretical":false,"updated_at":"2021-11-28T01:37:28.436000Z","spacegroup":62},{"id":"mp-1104756","created_at":"2022-09-04T14:46:12.740927Z","structure_string":"Tl1 V4 Fe1 S8\n1.0\n0.000000 3.303423 0.000000\n-0.120504 0.000000 8.465051\n8.424485 -1.651712 -2.196722\nTl V Fe S\n1 4 1 8\ndirect\n0.500000 0.000000 0.000000 Tl\n0.710920 0.858806 0.421840 V\n0.289080 0.141194 0.578160 V\n0.646650 0.498289 0.293301 V\n0.353350 0.501711 0.706699 V\n0.000000 0.500000 0.000000 Fe\n0.841194 0.004808 0.682387 S\n0.158806 0.995192 0.317613 S\n0.758959 0.338387 0.517918 S\n0.241041 0.661613 0.482082 S\n0.918902 0.677093 0.837805 S\n0.081098 0.322907 0.162195 S\n0.569352 0.669452 0.138704 S\n0.430648 0.330548 0.861296 S\n","nsites":14,"nelements":4,"elements":["Tl","V","Fe","S"],"chemical_system":"Fe-S-Tl-V","density":5.097645822240405,"density_atomic":0.059649387910098495,"volume":234.7048392365789,"volume_molar":10.095896992398922,"formula_full":"Tl1 V4 Fe1 S8","formula_reduced":"TlV4FeS8","formula_anonymous":"ABC4D8","energy":-95.20780984,"energy_per_atom":-6.800557845714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.18380984,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9480622,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.122000Z","spacegroup":12},{"id":"mp-559635","created_at":"2022-09-04T14:46:11.140231Z","structure_string":"Sr6 Ca2 Ir2 O12\n1.0\n4.791070 -4.916112 0.000000\n4.791070 4.916112 0.000000\n-0.253349 0.000000 6.859907\nSr Ca Ir O\n6 2 2 12\ndirect\n0.886268 0.250000 0.613732 Sr\n0.386268 0.113732 0.750000 Sr\n0.750000 0.386268 0.113732 Sr\n0.250000 0.613732 0.886268 Sr\n0.613732 0.886268 0.250000 Sr\n0.113732 0.750000 0.386268 Sr\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.918535 0.714254 0.050444 O\n0.449556 0.785746 0.581465 O\n0.050444 0.918535 0.714254 O\n0.285746 0.949556 0.081465 O\n0.949556 0.081465 0.285746 O\n0.714254 0.050444 0.918535 O\n0.581465 0.449556 0.785746 O\n0.785746 0.581465 0.449556 O\n0.418535 0.550444 0.214254 O\n0.214254 0.418535 0.550444 O\n0.550444 0.214254 0.418535 O\n0.081465 0.285746 0.949556 O\n","nsites":22,"nelements":4,"elements":["Sr","Ca","Ir","O"],"chemical_system":"Ca-Ir-O-Sr","density":6.075406020403839,"density_atomic":0.06808009803551801,"volume":323.1487708569749,"volume_molar":8.84566992964404,"formula_full":"Sr6 Ca2 Ir2 O12","formula_reduced":"Sr3CaIrO6","formula_anonymous":"ABC3D6","energy":-150.88812134,"energy_per_atom":-6.85855097,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.64412134,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9989608,"is_theoretical":false,"updated_at":"2021-11-28T01:37:22.813000Z","spacegroup":167},{"id":"mp-1192622","created_at":"2022-09-04T14:46:11.629793Z","structure_string":"Pu2 B8 Cl2 O16\n1.0\n5.662040 3.251052 0.000000\n-5.662040 3.251052 0.000000\n0.000000 2.455449 8.948439\nPu B Cl O\n2 8 2 16\ndirect\n0.614656 0.224977 0.398669 Pu\n0.224977 0.614656 0.898669 Pu\n0.966486 0.895324 0.312538 B\n0.895324 0.966486 0.812538 B\n0.145372 0.339476 0.245479 B\n0.339476 0.145372 0.745479 B\n0.245646 0.754545 0.226783 B\n0.754545 0.245646 0.726783 B\n0.532861 0.640257 0.293187 B\n0.640257 0.532861 0.793187 B\n0.368335 0.736582 0.573681 Cl\n0.736582 0.368335 0.073681 Cl\n0.064221 0.496438 0.290594 O\n0.496438 0.064221 0.790594 O\n0.946795 0.092684 0.313377 O\n0.092684 0.946795 0.813377 O\n0.746606 0.670966 0.332845 O\n0.670966 0.746606 0.832845 O\n0.197566 0.383070 0.078962 O\n0.383070 0.197566 0.578962 O\n0.185936 0.913300 0.292289 O\n0.913300 0.185936 0.792289 O\n0.260578 0.791790 0.063819 O\n0.791790 0.260578 0.563819 O\n0.491928 0.820349 0.249182 O\n0.820349 0.491928 0.749182 O\n0.373375 0.400319 0.295385 O\n0.400319 0.373375 0.795385 O\n","nsites":28,"nelements":4,"elements":["Pu","B","Cl","O"],"chemical_system":"B-Cl-O-Pu","density":4.54344220842656,"density_atomic":0.08499314594957634,"volume":329.43832925788496,"volume_molar":7.085442823322178,"formula_full":"Pu2 B8 Cl2 O16","formula_reduced":"PuB4ClO8","formula_anonymous":"ABC4D8","energy":-241.54797091,"energy_per_atom":-8.626713246785714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-229.32797091,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0006074,"is_theoretical":false,"updated_at":"2021-11-28T01:37:23.491000Z","spacegroup":9},{"id":"mp-1211371","created_at":"2022-09-04T14:46:11.547005Z","structure_string":"Na1 Cu2 H3 O10\n1.0\n2.965851 5.460040 0.000000\n-2.965851 5.460040 0.000000\n0.000000 3.053142 6.155028\nNa Cu H O\n1 2 3 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.494535 0.494535 0.251853 H\n0.505465 0.505465 0.748147 H\n0.500000 0.500000 0.500000 H\n0.279050 0.279050 0.831570 O\n0.720950 0.720950 0.168430 O\n0.428410 0.428410 0.404546 O\n0.571590 0.571590 0.595454 O\n0.408636 0.019711 0.817866 O\n0.591364 0.980289 0.182134 O\n0.980289 0.591364 0.182134 O\n0.019711 0.408636 0.817866 O\n0.148092 0.148092 0.529105 O\n0.851908 0.851908 0.470895 O\n","nsites":16,"nelements":4,"elements":["Na","Cu","H","O"],"chemical_system":"Cu-H-Na-O","density":2.608113058033684,"density_atomic":0.08026289140790761,"volume":199.34492415287767,"volume_molar":7.503019956500956,"formula_full":"Na1 Cu2 H3 O10","formula_reduced":"NaCu2H3O10","formula_anonymous":"AB2C3D10","energy":-82.08249913,"energy_per_atom":-5.130156195625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.21249913,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9225616,"is_theoretical":true,"updated_at":"2021-11-28T01:37:23.792000Z","spacegroup":12},{"id":"mp-1026479","created_at":"2022-09-04T14:46:10.672240Z","structure_string":"Mg14 Mo1 C1\n1.0\n6.223522 0.000000 0.000000\n-3.111761 5.389727 0.000000\n0.000000 0.000000 9.602068\nMg Mo C\n14 1 1\ndirect\n0.172880 0.836440 0.125000 Mg\n0.163022 0.831511 0.625000 Mg\n0.663560 0.327120 0.125000 Mg\n0.668489 0.336978 0.625000 Mg\n0.663560 0.836440 0.125000 Mg\n0.668489 0.831511 0.625000 Mg\n0.321380 0.178620 0.383383 Mg\n0.321380 0.178620 0.866617 Mg\n0.321380 0.642762 0.383383 Mg\n0.321380 0.642762 0.866617 Mg\n0.857238 0.178620 0.383383 Mg\n0.857238 0.178620 0.866617 Mg\n0.833333 0.666667 0.370177 Mg\n0.833333 0.666667 0.879823 Mg\n0.166667 0.333333 0.125000 Mo\n0.166667 0.333333 0.625000 C\n","nsites":16,"nelements":3,"elements":["Mg","Mo","C"],"chemical_system":"C-Mg-Mo","density":2.3108578585625064,"density_atomic":0.04967663940705912,"volume":322.08297886040936,"volume_molar":12.12268146935931,"formula_full":"Mg14 Mo1 C1","formula_reduced":"Mg14MoC","formula_anonymous":"ABC14","energy":-36.87020671,"energy_per_atom":-2.304387919375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.87020671,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4e-07,"is_theoretical":true,"updated_at":"2021-11-28T01:37:17.749000Z","spacegroup":187},{"id":"mp-20984","created_at":"2022-09-04T14:46:11.642012Z","structure_string":"Ce3 In1\n1.0\n4.814982 0.000000 0.000000\n0.000000 4.814982 0.000000\n0.000000 0.000000 4.814982\nCe In\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n","nsites":4,"nelements":2,"elements":["Ce","In"],"chemical_system":"Ce-In","density":7.960743077425249,"density_atomic":0.035832407427241426,"volume":111.63079143153016,"volume_molar":16.806408478771914,"formula_full":"Ce3 In1","formula_reduced":"Ce3In","formula_anonymous":"AB3","energy":-21.36505706,"energy_per_atom":-5.341264265,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-21.36505706,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.5377915,"is_theoretical":false,"updated_at":"2021-11-28T01:37:23.984000Z","spacegroup":221},{"id":"mp-1303308","created_at":"2022-09-04T14:46:10.348331Z","structure_string":"Na4 V8 O16\n1.0\n2.947144 0.000032 -0.000213\n0.000100 9.275630 0.019371\n-0.000789 0.022549 10.874751\nNa V O\n4 8 16\ndirect\n0.749987 0.256113 0.846620 Na\n0.749978 0.755141 0.653506 Na\n0.249983 0.244191 0.348565 Na\n0.250013 0.745877 0.151679 Na\n0.750001 0.434435 0.610889 V\n0.250000 0.080162 0.604775 V\n0.749888 0.920451 0.395768 V\n0.750006 0.415487 0.106227 V\n0.249991 0.566930 0.388445 V\n0.250039 0.065258 0.109434 V\n0.749989 0.934034 0.889121 V\n0.249982 0.578221 0.896509 V\n0.250022 0.479579 0.214140 O\n0.250297 0.980244 0.283798 O\n0.749916 0.019589 0.717577 O\n0.750002 0.520502 0.781756 O\n0.749981 0.423951 0.427085 O\n0.250005 0.576867 0.570766 O\n0.249986 0.076473 0.925122 O\n0.750034 0.923796 0.069579 O\n0.750018 0.112794 0.481006 O\n0.249838 0.886813 0.519123 O\n0.249990 0.385403 0.983839 O\n0.749995 0.607747 0.023031 O\n0.750064 0.709751 0.349276 O\n0.249979 0.290806 0.648764 O\n0.249987 0.790147 0.852891 O\n0.750031 0.219237 0.150707 O\n","nsites":28,"nelements":3,"elements":["Na","V","O"],"chemical_system":"Na-O-V","density":4.219983050505093,"density_atomic":0.09418805304628837,"volume":297.27761743030726,"volume_molar":6.393741632009784,"formula_full":"Na4 V8 O16","formula_reduced":"NaV2O4","formula_anonymous":"AB2C4","energy":-224.97501737,"energy_per_atom":-8.034822048928572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.38301737,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9999709,"is_theoretical":true,"updated_at":"2021-11-28T01:37:19.548000Z","spacegroup":6},{"id":"mp-1183678","created_at":"2022-09-04T14:46:13.088560Z","structure_string":"Co1 H3\n1.0\n2.611335 0.000000 0.000000\n0.000000 2.611335 0.000000\n0.000000 0.000000 2.611335\nCo H\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n","nsites":4,"nelements":2,"elements":["Co","H"],"chemical_system":"Co-H","density":5.777657780423185,"density_atomic":0.224632309538099,"volume":17.806877417701017,"volume_molar":2.6808880576365213,"formula_full":"Co1 H3","formula_reduced":"CoH3","formula_anonymous":"AB3","energy":-16.80960588,"energy_per_atom":-4.20240147,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.27260588,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011384,"is_theoretical":true,"updated_at":"2021-11-28T01:37:25.217000Z","spacegroup":221}]}