{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=12119","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=12117","results":[{"id":"mp-1205663","created_at":"2022-09-04T14:46:38.792424Z","structure_string":"Sr2 Zr1 Ti1 O6\n1.0\n4.057875 0.000000 0.000000\n0.000000 4.057875 0.000000\n0.000000 0.000000 8.283395\nSr Zr Ti O\n2 1 1 6\ndirect\n0.500000 0.500000 0.034153 Sr\n0.500000 0.500000 0.497716 Sr\n0.000000 0.000000 0.752171 Zr\n0.000000 0.000000 0.254125 Ti\n0.500000 0.000000 0.237528 O\n0.000000 0.500000 0.237528 O\n0.500000 0.000000 0.713557 O\n0.000000 0.500000 0.713557 O\n0.000000 0.000000 0.998179 O\n0.000000 0.000000 0.473586 O\n","nsites":10,"nelements":4,"elements":["Sr","Zr","Ti","O"],"chemical_system":"O-Sr-Ti-Zr","density":4.995441929296163,"density_atomic":0.07331524647640783,"volume":136.39727724598058,"volume_molar":8.214036028560402,"formula_full":"Sr2 Zr1 Ti1 O6","formula_reduced":"Sr2ZrTiO6","formula_anonymous":"ABC2D6","energy":-85.13280479,"energy_per_atom":-8.513280478999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.01080479000001,"band_gap":1.8689,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002879,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.194000Z","spacegroup":99},{"id":"mp-1188606","created_at":"2022-09-04T14:46:39.839151Z","structure_string":"La10 Pb6 S2\n1.0\n4.843350 -8.388928 0.000000\n4.843350 8.388928 0.000000\n0.000000 0.000000 7.147519\nLa Pb S\n10 6 2\ndirect\n0.760093 0.760093 0.750000 La\n0.239907 0.000000 0.750000 La\n0.000000 0.239907 0.750000 La\n0.239907 0.239907 0.250000 La\n0.760093 0.000000 0.250000 La\n0.000000 0.760093 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.398785 0.398785 0.750000 Pb\n0.601215 0.000000 0.750000 Pb\n0.000000 0.601215 0.750000 Pb\n0.601215 0.601215 0.250000 Pb\n0.398785 0.000000 0.250000 Pb\n0.000000 0.398785 0.250000 Pb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n","nsites":18,"nelements":3,"elements":["La","Pb","S"],"chemical_system":"La-Pb-S","density":7.708916053723972,"density_atomic":0.030990948612587377,"volume":580.8147477192442,"volume_molar":19.431934256939876,"formula_full":"La10 Pb6 S2","formula_reduced":"La5Pb3S","formula_anonymous":"AB3C5","energy":-98.91314657,"energy_per_atom":-5.495174809444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.90714657,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.336162,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.717000Z","spacegroup":193},{"id":"mp-18435","created_at":"2022-09-04T14:46:38.638047Z","structure_string":"Na4 Mo4 P8 O28\n1.0\n8.321559 0.000000 0.000000\n0.000000 7.562805 0.000000\n0.000000 3.688156 9.225980\nNa Mo P O\n4 4 8 28\ndirect\n0.980596 0.715198 0.786118 Na\n0.480596 0.284802 0.713882 Na\n0.019404 0.284802 0.213882 Na\n0.519404 0.715198 0.286118 Na\n0.504853 0.743435 0.749739 Mo\n0.004853 0.256565 0.750261 Mo\n0.495147 0.256565 0.250261 Mo\n0.995147 0.743435 0.249739 Mo\n0.716987 0.328071 0.953789 P\n0.216987 0.671929 0.546211 P\n0.283013 0.671929 0.046211 P\n0.783013 0.328071 0.453789 P\n0.753687 0.926785 0.957992 P\n0.253687 0.073215 0.542008 P\n0.246313 0.073215 0.042008 P\n0.746313 0.926785 0.457992 P\n0.666648 0.127435 0.939107 O\n0.166648 0.872565 0.560893 O\n0.333352 0.872565 0.060893 O\n0.833352 0.127435 0.439107 O\n0.390738 0.627239 0.602319 O\n0.890738 0.372761 0.897681 O\n0.609262 0.372761 0.397681 O\n0.109262 0.627239 0.102319 O\n0.719285 0.816891 0.620015 O\n0.219285 0.183109 0.879985 O\n0.280715 0.183109 0.379985 O\n0.780715 0.816891 0.120015 O\n0.409715 0.026232 0.631838 O\n0.909715 0.973768 0.868162 O\n0.590285 0.973768 0.368162 O\n0.090285 0.026232 0.131838 O\n0.908201 0.459168 0.354105 O\n0.408201 0.540832 0.145895 O\n0.091799 0.540832 0.645895 O\n0.591799 0.459168 0.854105 O\n0.208804 0.691794 0.387507 O\n0.708804 0.308206 0.112493 O\n0.791196 0.308206 0.612493 O\n0.291196 0.691794 0.887507 O\n0.869885 0.827509 0.399926 O\n0.369885 0.172491 0.100074 O\n0.130115 0.172491 0.600074 O\n0.630115 0.827509 0.899926 O\n","nsites":44,"nelements":4,"elements":["Na","Mo","P","O"],"chemical_system":"Mo-Na-O-P","density":3.3503367011220933,"density_atomic":0.07577964533176776,"volume":580.6308515613316,"volume_molar":7.946910722047739,"formula_full":"Na4 Mo4 P8 O28","formula_reduced":"NaMoP2O7","formula_anonymous":"ABC2D7","energy":-343.3971576,"energy_per_atom":-7.804480854545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-311.3531576,"band_gap":3.9664,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.0027465,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.954000Z","spacegroup":14},{"id":"mp-644226","created_at":"2022-09-04T14:46:38.743633Z","structure_string":"Ba2 H4 C4 O10\n1.0\n4.006445 5.163362 0.000000\n-4.006445 5.163362 0.000000\n0.000000 3.733520 5.959650\nBa H C O\n2 4 4 10\ndirect\n0.216728 0.216728 0.681831 Ba\n0.783272 0.783272 0.318169 Ba\n0.349479 0.556729 0.820759 H\n0.556729 0.349479 0.820759 H\n0.650521 0.443271 0.179241 H\n0.443271 0.650521 0.179241 H\n0.958508 0.762635 0.760550 C\n0.762635 0.958508 0.760550 C\n0.041492 0.237365 0.239450 C\n0.237365 0.041491 0.239450 C\n0.079653 0.744394 0.869483 O\n0.744394 0.079653 0.869483 O\n0.920347 0.255606 0.130517 O\n0.255606 0.920347 0.130517 O\n0.980312 0.641753 0.650928 O\n0.641753 0.980312 0.650928 O\n0.019688 0.358247 0.349072 O\n0.358247 0.019688 0.349072 O\n0.476709 0.476709 0.730986 O\n0.523291 0.523291 0.269014 O\n","nsites":20,"nelements":4,"elements":["Ba","H","C","O"],"chemical_system":"Ba-C-H-O","density":3.277842363972941,"density_atomic":0.08111244365479091,"volume":246.57129163952513,"volume_molar":7.424435128141156,"formula_full":"Ba2 H4 C4 O10","formula_reduced":"BaH2C2O5","formula_anonymous":"AB2C2D5","energy":-142.50696599,"energy_per_atom":-7.1253482995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-135.63696599,"band_gap":3.1849,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005102,"is_theoretical":false,"updated_at":"2021-11-28T01:37:48.430000Z","spacegroup":12},{"id":"mp-1520808","created_at":"2022-09-04T14:46:38.791525Z","structure_string":"Pr1 Eu1 Hf1 V1 O6\n1.0\n0.000000 -4.027456 -4.027456\n4.027456 -0.000000 -4.027456\n4.027456 -4.027456 0.000000\nPr Eu Hf V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.747161 0.252839 0.252839 O\n0.252839 0.747161 0.747161 O\n0.747161 0.252839 0.747161 O\n0.252839 0.747161 0.252839 O\n0.747161 0.747161 0.252839 O\n0.252839 0.252839 0.747161 O\n","nsites":10,"nelements":5,"elements":["Pr","Eu","Hf","V","O"],"chemical_system":"Eu-Hf-O-Pr-V","density":7.858245977166213,"density_atomic":0.07653808484504422,"volume":130.65390936088326,"volume_molar":7.868162330155207,"formula_full":"Pr1 Eu1 Hf1 V1 O6","formula_reduced":"PrEuHfVO6","formula_anonymous":"ABCDE6","energy":-97.06207823,"energy_per_atom":-9.706207823,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.24007823,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.9999996,"is_theoretical":true,"updated_at":"2021-11-28T01:37:46.323000Z","spacegroup":216},{"id":"mp-1246397","created_at":"2022-09-04T14:46:38.794976Z","structure_string":"Ca10 Mg2 N8\n1.0\n7.936768 0.000000 0.000000\n0.000000 7.589770 0.000000\n0.000000 0.000000 5.866164\nCa Mg N\n10 2 8\ndirect\n0.550729 0.501989 0.245057 Ca\n0.949271 0.501989 0.245057 Ca\n0.550729 0.998011 0.245057 Ca\n0.949271 0.998011 0.245057 Ca\n0.449271 0.498011 0.754943 Ca\n0.050729 0.498011 0.754943 Ca\n0.449271 0.001989 0.754943 Ca\n0.050729 0.001989 0.754943 Ca\n0.750000 0.750000 0.702771 Ca\n0.250000 0.250000 0.297229 Ca\n0.750000 0.250000 0.718619 Mg\n0.250000 0.750000 0.281381 Mg\n0.750000 0.009387 0.922687 N\n0.750000 0.490613 0.922687 N\n0.250000 0.990613 0.077313 N\n0.250000 0.509387 0.077313 N\n0.490876 0.750000 0.487856 N\n0.009124 0.750000 0.487856 N\n0.509124 0.250000 0.512144 N\n0.990876 0.250000 0.512144 N\n","nsites":20,"nelements":3,"elements":["Ca","Mg","N"],"chemical_system":"Ca-Mg-N","density":2.6383276675231597,"density_atomic":0.056598314025906184,"volume":353.36741640123057,"volume_molar":10.640141607828715,"formula_full":"Ca10 Mg2 N8","formula_reduced":"Ca5MgN4","formula_anonymous":"AB4C5","energy":-106.55434182,"energy_per_atom":-5.327717091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.66634182,"band_gap":1.0404999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006307,"is_theoretical":true,"updated_at":"2021-11-28T01:37:44.256000Z","spacegroup":59},{"id":"mp-1220831","created_at":"2022-09-04T14:46:38.805246Z","structure_string":"Nb10 Ge7\n1.0\n-0.000348 -0.000602 -5.433351\n-3.920901 -6.791199 -0.000999\n-3.919727 6.790521 0.000500\nNb Ge\n10 7\ndirect\n0.769899 0.264028 0.000000 Nb\n0.769919 0.735772 0.735952 Nb\n0.769919 0.999820 0.264048 Nb\n0.230049 0.735903 0.000000 Nb\n0.230089 0.264001 0.264182 Nb\n0.230089 0.999819 0.735818 Nb\n0.500013 0.333289 0.666617 Nb\n0.500013 0.666672 0.333383 Nb\n0.000013 0.666929 0.333342 Nb\n0.000013 0.333587 0.666658 Nb\n0.744594 0.609256 0.000000 Ge\n0.744645 0.391130 0.391269 Ge\n0.744645 0.999861 0.608731 Ge\n0.255467 0.391228 0.000000 Ge\n0.255335 0.608998 0.609095 Ge\n0.255335 0.999903 0.390905 Ge\n0.499964 0.999804 0.000000 Ge\n","nsites":17,"nelements":2,"elements":["Nb","Ge"],"chemical_system":"Ge-Nb","density":8.25138413201576,"density_atomic":0.05876321433301895,"volume":289.29663213551834,"volume_molar":10.248147294788415,"formula_full":"Nb10 Ge7","formula_reduced":"Nb10Ge7","formula_anonymous":"A7B10","energy":-141.10206222,"energy_per_atom":-8.300121307058824,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.10206222,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001798,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.415000Z","spacegroup":162},{"id":"mp-1210210","created_at":"2022-09-04T14:46:38.818304Z","structure_string":"Na8 P8 H8 O24\n1.0\n12.440268 0.000000 0.000000\n0.000000 6.177240 0.000000\n0.000000 0.300221 9.838066\nNa P H O\n8 8 8 24\ndirect\n0.075202 0.693873 0.524648 Na\n0.924798 0.306127 0.475352 Na\n0.575202 0.306127 0.975352 Na\n0.424798 0.693873 0.024648 Na\n0.127782 0.941241 0.950289 Na\n0.872218 0.058759 0.049711 Na\n0.627782 0.058759 0.549711 Na\n0.372218 0.941241 0.450289 Na\n0.318704 0.456692 0.506552 P\n0.681296 0.543308 0.493448 P\n0.818704 0.543308 0.993448 P\n0.181296 0.456692 0.006552 P\n0.496378 0.599168 0.685191 P\n0.503622 0.400832 0.314809 P\n0.996378 0.400832 0.814809 P\n0.003622 0.599168 0.185191 P\n0.187015 0.950650 0.694556 H\n0.812985 0.049350 0.305444 H\n0.687015 0.049350 0.805444 H\n0.312985 0.950650 0.194556 H\n0.909901 0.938776 0.628254 H\n0.090099 0.061224 0.371746 H\n0.409901 0.061224 0.871746 H\n0.590099 0.938776 0.128254 H\n0.729291 0.762064 0.509093 O\n0.270709 0.237936 0.490907 O\n0.229291 0.237936 0.990907 O\n0.770709 0.762064 0.009093 O\n0.250252 0.655870 0.516735 O\n0.749748 0.344130 0.483265 O\n0.750252 0.344130 0.983265 O\n0.249748 0.655870 0.016735 O\n0.486378 0.823536 0.624147 O\n0.513622 0.176464 0.375853 O\n0.986378 0.176464 0.875853 O\n0.013622 0.823536 0.124147 O\n0.099279 0.524595 0.880312 O\n0.900721 0.475405 0.119688 O\n0.599279 0.475405 0.619688 O\n0.400721 0.524595 0.380312 O\n0.399857 0.441331 0.637366 O\n0.600143 0.558669 0.362634 O\n0.899857 0.558669 0.862634 O\n0.100143 0.441331 0.137366 O\n0.005041 0.432815 0.663308 O\n0.994959 0.567185 0.336692 O\n0.505041 0.567185 0.836692 O\n0.494959 0.432815 0.163308 O\n","nsites":48,"nelements":4,"elements":["Na","P","H","O"],"chemical_system":"H-Na-O-P","density":1.8093161826181838,"density_atomic":0.06349028757337202,"volume":756.0211464553408,"volume_molar":9.485137003105494,"formula_full":"Na8 P8 H8 O24","formula_reduced":"NaPHO3","formula_anonymous":"ABCD3","energy":-284.61552193,"energy_per_atom":-5.929490040208333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-268.12752193,"band_gap":2.9429,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:39.284000Z","spacegroup":14},{"id":"mp-1221912","created_at":"2022-09-04T14:46:38.965362Z","structure_string":"Mn2 Cr1 Ga3 S8\n1.0\n1.846602 12.455486 0.000000\n-1.846602 12.455486 0.000000\n0.000000 0.554206 6.452840\nMn Cr Ga S\n2 1 3 8\ndirect\n0.352262 0.352262 0.881827 Mn\n0.851972 0.851972 0.382303 Mn\n0.648384 0.648384 0.112467 Cr\n0.000470 0.000470 0.002217 Ga\n0.500314 0.500314 0.497228 Ga\n0.149318 0.149318 0.618972 Ga\n0.684622 0.684622 0.442064 S\n0.184048 0.184048 0.936412 S\n0.816799 0.816799 0.062299 S\n0.316574 0.316574 0.561994 S\n0.554178 0.554178 0.149522 S\n0.054785 0.054785 0.648626 S\n0.948770 0.948770 0.351418 S\n0.449505 0.449505 0.848652 S\n","nsites":14,"nelements":4,"elements":["Mn","Cr","Ga","S"],"chemical_system":"Cr-Ga-Mn-S","density":3.5106723869754797,"density_atomic":0.04716427508444992,"volume":296.83483897361555,"volume_molar":12.768437019793192,"formula_full":"Mn2 Cr1 Ga3 S8","formula_reduced":"Mn2CrGa3S8","formula_anonymous":"AB2C3D8","energy":-80.96091983,"energy_per_atom":-5.782922845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.93691983,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.9534637,"is_theoretical":true,"updated_at":"2021-11-28T01:37:44.920000Z","spacegroup":8},{"id":"mp-764519","created_at":"2022-09-04T14:46:38.720648Z","structure_string":"Li4 Fe8 B8 O24\n1.0\n-5.241920 0.000000 0.000000\n-0.016673 -9.058502 0.000000\n2.481011 4.460399 10.188066\nLi Fe B O\n4 8 8 24\ndirect\n0.272066 0.272133 0.882523 Li\n0.486966 0.509064 0.663098 Li\n0.254708 0.243113 0.154112 Li\n0.530451 0.536303 0.404541 Li\n0.023139 0.340874 0.383536 Fe\n0.260599 0.927330 0.876240 Fe\n0.490273 0.151839 0.631857 Fe\n0.251015 0.570855 0.130202 Fe\n0.768316 0.453481 0.890673 Fe\n0.520046 0.856199 0.373573 Fe\n0.971473 0.660731 0.630633 Fe\n0.733941 0.059074 0.130370 Fe\n0.014128 0.684091 0.375814 B\n0.267289 0.602642 0.873249 B\n0.466507 0.812119 0.622991 B\n0.229200 0.902879 0.130760 B\n0.527992 0.186490 0.376744 B\n0.766871 0.105247 0.881390 B\n0.994355 0.321929 0.636277 B\n0.738338 0.385482 0.125579 B\n0.030963 0.098985 0.886838 O\n0.113558 0.719164 0.847562 O\n0.167337 0.499564 0.919950 O\n0.151653 0.209359 0.658544 O\n0.089189 0.430685 0.593403 O\n0.260758 0.845433 0.685811 O\n0.266669 0.672793 0.347710 O\n0.510025 0.591697 0.849016 O\n0.620082 0.204809 0.829829 O\n0.444643 0.087275 0.432062 O\n0.393780 0.313258 0.367147 O\n0.635718 0.016214 0.930012 O\n0.349488 0.003445 0.085050 O\n0.583763 0.671112 0.602834 O\n0.549252 0.922469 0.577839 O\n0.383480 0.808291 0.181797 O\n0.471842 0.382043 0.119760 O\n0.740570 0.331764 0.658262 O\n0.747092 0.150029 0.325221 O\n0.922620 0.572055 0.416876 O\n0.864877 0.805137 0.369029 O\n0.862389 0.487105 0.088916 O\n0.887109 0.274204 0.164089 O\n0.971140 0.906904 0.126764 O\n","nsites":44,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.2437044758540807,"density_atomic":0.09095239792610872,"volume":483.76954322574704,"volume_molar":6.621200647059894,"formula_full":"Li4 Fe8 B8 O24","formula_reduced":"LiFe2(BO3)2","formula_anonymous":"AB2C2D6","energy":-347.13951316,"energy_per_atom":-7.88953439,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-312.60351316,"band_gap":1.5639,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":35.9998347,"is_theoretical":true,"updated_at":"2021-11-28T01:37:47.733000Z","spacegroup":1},{"id":"mp-21943","created_at":"2022-09-04T14:46:38.724082Z","structure_string":"Ba8 In16 S32\n1.0\n0.000000 11.022528 11.166673\n6.661095 0.000000 11.166673\n6.661095 11.022528 0.000000\nBa In S\n8 16 32\ndirect\n0.497285 0.497285 0.002715 Ba\n0.002715 0.002715 0.497285 Ba\n0.752715 0.752715 0.247285 Ba\n0.247285 0.247285 0.752715 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.236082 0.512912 0.487409 In\n0.763598 0.487409 0.512912 In\n0.487409 0.763598 0.236082 In\n0.512912 0.236082 0.763598 In\n0.013918 0.737088 0.762591 In\n0.486402 0.762591 0.737088 In\n0.762591 0.486402 0.013918 In\n0.737088 0.013918 0.486402 In\n0.588765 0.161201 0.268080 In\n0.981953 0.268080 0.161201 In\n0.268080 0.981953 0.588765 In\n0.161201 0.588765 0.981953 In\n0.661235 0.088799 0.981920 In\n0.268047 0.981920 0.088799 In\n0.981920 0.268047 0.661235 In\n0.088799 0.661235 0.268047 In\n0.310113 0.437088 0.777164 S\n0.475635 0.777164 0.437088 S\n0.777164 0.475635 0.310113 S\n0.437088 0.310113 0.475635 S\n0.939887 0.812912 0.472836 S\n0.774365 0.472836 0.812912 S\n0.472836 0.774365 0.939887 S\n0.812912 0.939887 0.774365 S\n0.972026 0.779987 0.968258 S\n0.279729 0.968258 0.779987 S\n0.968258 0.279729 0.972026 S\n0.779987 0.972026 0.279729 S\n0.277974 0.470013 0.281742 S\n0.970271 0.281742 0.470013 S\n0.281742 0.970271 0.277974 S\n0.470013 0.277974 0.970271 S\n0.209487 0.208311 0.040523 S\n0.541679 0.040523 0.208311 S\n0.040523 0.541679 0.209487 S\n0.208311 0.209487 0.541679 S\n0.040513 0.041689 0.209477 S\n0.708321 0.209477 0.041689 S\n0.209477 0.708321 0.040513 S\n0.041689 0.040513 0.708321 S\n0.542470 0.540364 0.707388 S\n0.209778 0.707388 0.540364 S\n0.707388 0.209778 0.542470 S\n0.540364 0.542470 0.209778 S\n0.707530 0.709636 0.542612 S\n0.040222 0.542612 0.709636 S\n0.542612 0.040222 0.707530 S\n0.709636 0.707530 0.040222 S\n","nsites":56,"nelements":3,"elements":["Ba","In","S"],"chemical_system":"Ba-In-S","density":4.011984611907001,"density_atomic":0.03415131213159558,"volume":1639.7613006555844,"volume_molar":17.633702438122516,"formula_full":"Ba8 In16 S32","formula_reduced":"Ba(InS2)2","formula_anonymous":"AB2C4","energy":-268.26490099,"energy_per_atom":-4.790444660535714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-252.16890099,"band_gap":2.2042,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000106,"is_theoretical":false,"updated_at":"2021-11-28T01:37:41.093000Z","spacegroup":70},{"id":"mp-555447","created_at":"2022-09-04T14:46:39.023700Z","structure_string":"Na4 Sc4 B8 O20\n1.0\n9.883854 0.000000 0.000000\n0.000000 5.999608 0.000000\n0.000000 2.320677 6.916769\nNa Sc B O\n4 4 8 20\ndirect\n0.581338 0.300873 0.220650 Na\n0.918662 0.800873 0.220650 Na\n0.081338 0.199127 0.779350 Na\n0.418662 0.699127 0.779350 Na\n0.827830 0.783212 0.754019 Sc\n0.172170 0.216788 0.245981 Sc\n0.672170 0.283212 0.754019 Sc\n0.327830 0.716788 0.245981 Sc\n0.619752 0.830314 0.090242 B\n0.119752 0.669686 0.909758 B\n0.380248 0.169686 0.909758 B\n0.904843 0.254165 0.445492 B\n0.595157 0.754165 0.445492 B\n0.880248 0.330314 0.090242 B\n0.095157 0.745835 0.554508 B\n0.404843 0.245835 0.554508 B\n0.330801 0.157111 0.730415 O\n0.499054 0.278732 0.920576 O\n0.704660 0.925345 0.934325 O\n0.830801 0.342889 0.269585 O\n0.331019 0.340608 0.386703 O\n0.958628 0.733097 0.552789 O\n0.168981 0.840608 0.386703 O\n0.000946 0.778732 0.920576 O\n0.669199 0.842889 0.269585 O\n0.795340 0.425345 0.934325 O\n0.668981 0.659392 0.613297 O\n0.041372 0.266903 0.447211 O\n0.541372 0.233097 0.552789 O\n0.500946 0.721268 0.079424 O\n0.458628 0.766903 0.447211 O\n0.204660 0.574655 0.065675 O\n0.295340 0.074655 0.065675 O\n0.999054 0.221268 0.079424 O\n0.169199 0.657111 0.730415 O\n0.831019 0.159392 0.613297 O\n","nsites":36,"nelements":4,"elements":["Na","Sc","B","O"],"chemical_system":"B-Na-O-Sc","density":2.745946160621824,"density_atomic":0.08777079496495462,"volume":410.1592108670565,"volume_molar":6.861212505144268,"formula_full":"Na4 Sc4 B8 O20","formula_reduced":"NaScB2O5","formula_anonymous":"ABC2D5","energy":-294.49576062,"energy_per_atom":-8.180437795,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-280.75576062,"band_gap":4.9236,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0040733,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.185000Z","spacegroup":14}]}