{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=41","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=39","results":[{"id":"mp-1211735","created_at":"2022-09-04T14:39:06.428413Z","structure_string":"K2 Al2 Fe4 F4\n1.0\n6.466750 0.000000 0.000000\n0.000000 6.466750 0.000000\n0.000000 0.000000 6.649724\nK Al Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.147041 0.647041 0.000000 Fe\n0.852959 0.352959 0.000000 Fe\n0.352959 0.147041 0.000000 Fe\n0.647041 0.852959 0.000000 Fe\n0.000000 0.000000 0.277882 F\n0.000000 0.000000 0.722118 F\n0.500000 0.500000 0.722118 F\n0.500000 0.500000 0.277882 F\n","nsites":12,"nelements":4,"elements":["K","Al","Fe","F"],"chemical_system":"Al-F-Fe-K","density":2.5768410968862216,"density_atomic":0.04315245242923719,"volume":278.0838474864898,"volume_molar":13.955500605383447,"formula_full":"K2 Al2 Fe4 F4","formula_reduced":"KAlFe2F2","formula_anonymous":"ABC2D2","energy":-57.34831448,"energy_per_atom":-4.779026206666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.47631448,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.7797179,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.478000Z","spacegroup":127},{"id":"mp-1197248","created_at":"2022-09-04T14:39:06.431545Z","structure_string":"Na2 B48 S12 Br48 O24\n1.0\n6.632011 -11.486980 0.000000\n6.632011 11.486980 0.000000\n0.000000 0.000000 19.713806\nNa B S Br O\n2 48 12 48 24\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.333296 0.745320 0.319087 B\n0.412023 0.666704 0.319087 B\n0.254680 0.587977 0.319087 B\n0.587977 0.254680 0.819087 B\n0.666704 0.412023 0.819087 B\n0.745320 0.333296 0.819087 B\n0.666704 0.254680 0.680913 B\n0.587977 0.333296 0.680913 B\n0.745320 0.412023 0.680913 B\n0.412023 0.745320 0.180913 B\n0.333296 0.587977 0.180913 B\n0.254680 0.666704 0.180913 B\n0.460697 0.794304 0.266255 B\n0.333607 0.539303 0.266255 B\n0.205696 0.666393 0.266255 B\n0.666393 0.205696 0.766255 B\n0.539303 0.333607 0.766255 B\n0.794304 0.460697 0.766255 B\n0.539303 0.205696 0.733745 B\n0.666393 0.460697 0.733745 B\n0.794304 0.333607 0.733745 B\n0.333607 0.794304 0.233745 B\n0.460697 0.666393 0.233745 B\n0.205696 0.539303 0.233745 B\n0.999012 0.920288 0.569190 B\n0.921276 0.000988 0.569190 B\n0.079712 0.078724 0.569190 B\n0.078724 0.079712 0.069190 B\n0.000988 0.921276 0.069190 B\n0.920288 0.999012 0.069190 B\n0.000988 0.079712 0.430810 B\n0.078724 0.999012 0.430810 B\n0.920288 0.921276 0.430810 B\n0.921276 0.920288 0.930810 B\n0.999012 0.078724 0.930810 B\n0.079712 0.000988 0.930810 B\n0.124271 0.994388 0.517192 B\n0.870117 0.875729 0.517192 B\n0.005612 0.129883 0.517192 B\n0.129883 0.005612 0.017192 B\n0.875729 0.870117 0.017192 B\n0.994388 0.124271 0.017192 B\n0.875729 0.005612 0.482808 B\n0.129883 0.124271 0.482808 B\n0.994388 0.870117 0.482808 B\n0.870117 0.994388 0.982808 B\n0.124271 0.129883 0.982808 B\n0.005612 0.875729 0.982808 B\n0.485154 0.147998 0.391828 S\n0.662844 0.514846 0.391828 S\n0.852002 0.337156 0.391828 S\n0.337156 0.852002 0.891828 S\n0.514846 0.662844 0.891828 S\n0.147998 0.485154 0.891828 S\n0.514846 0.852002 0.608172 S\n0.337156 0.485154 0.608172 S\n0.147998 0.662844 0.608172 S\n0.662844 0.147998 0.108172 S\n0.485154 0.337156 0.108172 S\n0.852002 0.514846 0.108172 S\n0.333640 0.832417 0.398706 Br\n0.498777 0.666360 0.398706 Br\n0.167583 0.501223 0.398706 Br\n0.501223 0.167583 0.898706 Br\n0.666360 0.498777 0.898706 Br\n0.832417 0.333640 0.898706 Br\n0.666360 0.167583 0.601294 Br\n0.501223 0.333640 0.601294 Br\n0.832417 0.498777 0.601294 Br\n0.498777 0.832417 0.101294 Br\n0.333640 0.501223 0.101294 Br\n0.167583 0.666360 0.101294 Br\n0.603837 0.939210 0.284424 Br\n0.335373 0.396163 0.284424 Br\n0.060790 0.664627 0.284424 Br\n0.664627 0.060790 0.784424 Br\n0.396163 0.335373 0.784424 Br\n0.939210 0.603837 0.784424 Br\n0.396163 0.060790 0.715576 Br\n0.664627 0.603837 0.715576 Br\n0.939210 0.335373 0.715576 Br\n0.335373 0.939210 0.215576 Br\n0.603837 0.664627 0.215576 Br\n0.060790 0.396163 0.215576 Br\n0.997259 0.833234 0.648802 Br\n0.835975 0.002741 0.648802 Br\n0.166766 0.164025 0.648802 Br\n0.164025 0.166766 0.148802 Br\n0.002741 0.835975 0.148802 Br\n0.833234 0.997259 0.148802 Br\n0.002741 0.166766 0.351198 Br\n0.164025 0.997259 0.351198 Br\n0.833234 0.835975 0.351198 Br\n0.835975 0.833234 0.851198 Br\n0.997259 0.164025 0.851198 Br\n0.166766 0.002741 0.851198 Br\n0.264519 0.987771 0.536883 Br\n0.723253 0.735481 0.536883 Br\n0.012229 0.276747 0.536883 Br\n0.276747 0.012229 0.036883 Br\n0.735481 0.723253 0.036883 Br\n0.987771 0.264519 0.036883 Br\n0.735481 0.012229 0.463117 Br\n0.276747 0.264519 0.463117 Br\n0.987771 0.723253 0.463117 Br\n0.723253 0.987771 0.963117 Br\n0.264519 0.276747 0.963117 Br\n0.012229 0.735481 0.963117 Br\n0.509277 0.199489 0.324459 O\n0.690212 0.490723 0.324459 O\n0.800511 0.309788 0.324459 O\n0.309788 0.800511 0.824459 O\n0.490723 0.690212 0.824459 O\n0.199489 0.509277 0.824459 O\n0.490723 0.800511 0.675541 O\n0.309788 0.509277 0.675541 O\n0.199489 0.690212 0.675541 O\n0.690212 0.199489 0.175541 O\n0.509277 0.309788 0.175541 O\n0.800511 0.490723 0.175541 O\n0.583169 0.157531 0.429906 O\n0.574362 0.416831 0.429906 O\n0.842469 0.425638 0.429906 O\n0.425638 0.842469 0.929906 O\n0.416831 0.574362 0.929906 O\n0.157531 0.583169 0.929906 O\n0.416831 0.842469 0.570094 O\n0.425638 0.583169 0.570094 O\n0.157531 0.574362 0.570094 O\n0.574362 0.157531 0.070094 O\n0.583169 0.425638 0.070094 O\n0.842469 0.416831 0.070094 O\n","nsites":134,"nelements":5,"elements":["Na","B","S","Br","O"],"chemical_system":"B-Br-Na-O-S","density":2.857653221022417,"density_atomic":0.044612156956388406,"volume":3003.6655732874483,"volume_molar":13.49887826739038,"formula_full":"Na2 B48 S12 Br48 O24","formula_reduced":"NaB24S6(Br2O)12","formula_anonymous":"AB6C12D24E24","energy":-670.08326551,"energy_per_atom":-5.000621384402986,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-653.59526551,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.2677628,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.819000Z","spacegroup":163},{"id":"mp-5025","created_at":"2022-09-04T14:39:06.440416Z","structure_string":"Zr4 C2 S2\n1.0\n1.716499 -2.973064 0.000000\n1.716499 2.973064 0.000000\n0.000000 0.000000 12.256263\nZr C S\n4 2 2\ndirect\n0.333333 0.666667 0.399287 Zr\n0.666667 0.333333 0.899287 Zr\n0.666667 0.333333 0.600713 Zr\n0.333333 0.666667 0.100713 Zr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n","nsites":8,"nelements":3,"elements":["Zr","C","S"],"chemical_system":"C-S-Zr","density":6.013909101308596,"density_atomic":0.06395199643735494,"volume":125.09382733401466,"volume_molar":9.416657955157149,"formula_full":"Zr4 C2 S2","formula_reduced":"Zr2CS","formula_anonymous":"ABC2","energy":-72.62267898,"energy_per_atom":-9.0778348725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.61667898,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.002438,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.076000Z","spacegroup":194},{"id":"mp-600","created_at":"2022-09-04T14:39:06.444349Z","structure_string":"Yb1 As1\n1.0\n0.000000 2.985104 2.985104\n2.985104 0.000000 2.985104\n2.985104 2.985104 0.000000\nYb As\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 As\n","nsites":2,"nelements":2,"elements":["Yb","As"],"chemical_system":"As-Yb","density":7.739717917332916,"density_atomic":0.037594265206370804,"volume":53.199603424116816,"volume_molar":16.018775009810476,"formula_full":"Yb1 As1","formula_reduced":"YbAs","formula_anonymous":"AB","energy":-7.81576321,"energy_per_atom":-3.907881605,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.81576321,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024374,"is_theoretical":false,"updated_at":"2021-11-28T01:34:39.529000Z","spacegroup":225},{"id":"mp-1202300","created_at":"2022-09-04T14:39:06.447528Z","structure_string":"V4 H60 C16 S8 N8 O40\n1.0\n18.691912 0.000000 0.000000\n0.000000 7.255436 0.000000\n0.000000 1.594589 9.408142\nV H C S N O\n4 60 16 8 8 40\ndirect\n0.752088 0.591879 0.301042 V\n0.252088 0.908121 0.698958 V\n0.247912 0.408121 0.698958 V\n0.747912 0.091879 0.301042 V\n0.651742 0.836125 0.294825 H\n0.151742 0.663875 0.705175 H\n0.348258 0.163875 0.705175 H\n0.848258 0.336125 0.294825 H\n0.786498 0.469081 0.848980 H\n0.286498 0.030919 0.151020 H\n0.213502 0.530919 0.151020 H\n0.713502 0.969081 0.848980 H\n0.938162 0.080990 0.867878 H\n0.438162 0.419010 0.132122 H\n0.061838 0.919010 0.132122 H\n0.561838 0.580990 0.867878 H\n0.562912 0.613555 0.311660 H\n0.062912 0.886445 0.688340 H\n0.437088 0.386445 0.688340 H\n0.937088 0.113555 0.311660 H\n0.501968 0.750926 0.329377 H\n0.001968 0.749074 0.670623 H\n0.498032 0.249074 0.670623 H\n0.998032 0.250926 0.329377 H\n0.852538 0.583333 0.740587 H\n0.352538 0.916667 0.259413 H\n0.147462 0.416667 0.259413 H\n0.647462 0.083333 0.740587 H\n0.007234 0.175472 0.764323 H\n0.507234 0.324528 0.235677 H\n0.992766 0.824528 0.235677 H\n0.492766 0.675472 0.764323 H\n0.809897 0.180725 0.787133 H\n0.309897 0.319275 0.212867 H\n0.190103 0.819275 0.212867 H\n0.690103 0.680725 0.787133 H\n0.800968 0.347761 0.626478 H\n0.300968 0.152239 0.373522 H\n0.199032 0.652239 0.373522 H\n0.699032 0.847761 0.626478 H\n0.933417 0.370800 0.603249 H\n0.433417 0.129200 0.396751 H\n0.066583 0.629200 0.396751 H\n0.566583 0.870800 0.603249 H\n0.905266 0.133862 0.617524 H\n0.405266 0.366138 0.382476 H\n0.094734 0.866138 0.382476 H\n0.594734 0.633862 0.617524 H\n0.861995 0.296866 0.004211 H\n0.361995 0.203134 0.995789 H\n0.138005 0.703134 0.995789 H\n0.638005 0.796866 0.004211 H\n0.889503 0.533252 0.982878 H\n0.389503 0.966748 0.017122 H\n0.110497 0.466748 0.017122 H\n0.610497 0.033252 0.982878 H\n0.992504 0.305903 0.979671 H\n0.492504 0.194097 0.020329 H\n0.007496 0.694097 0.020329 H\n0.507496 0.805903 0.979671 H\n0.988546 0.474663 0.820399 H\n0.488546 0.025337 0.179601 H\n0.011454 0.525337 0.179601 H\n0.511454 0.974663 0.820399 H\n0.834407 0.301763 0.720055 C\n0.334407 0.198237 0.279945 C\n0.165593 0.698237 0.279945 C\n0.665593 0.801763 0.720055 C\n0.908559 0.253250 0.673625 C\n0.408559 0.246750 0.326375 C\n0.091441 0.746750 0.326375 C\n0.591441 0.753250 0.673625 C\n0.886693 0.410687 0.929820 C\n0.386693 0.089313 0.070180 C\n0.113307 0.589313 0.070180 C\n0.613307 0.910687 0.929820 C\n0.960583 0.357513 0.885081 C\n0.460583 0.142487 0.114919 C\n0.039417 0.642487 0.114919 C\n0.539417 0.857513 0.885081 C\n0.866211 0.807351 0.482544 S\n0.366211 0.692649 0.517456 S\n0.133789 0.192649 0.517456 S\n0.633789 0.307351 0.482544 S\n0.836086 0.892437 0.061446 S\n0.336086 0.607563 0.938554 S\n0.163914 0.107563 0.938554 S\n0.663914 0.392437 0.061446 S\n0.837457 0.456777 0.805456 N\n0.337457 0.043223 0.194544 N\n0.162543 0.543223 0.194544 N\n0.662543 0.956777 0.805456 N\n0.956274 0.201957 0.800192 N\n0.456274 0.298043 0.199808 N\n0.043726 0.798043 0.199808 N\n0.543726 0.701957 0.800192 N\n0.704345 0.840191 0.299580 O\n0.204345 0.659809 0.700420 O\n0.295655 0.159809 0.700420 O\n0.795655 0.340191 0.299580 O\n0.823399 0.639926 0.457549 O\n0.323399 0.860074 0.542451 O\n0.176601 0.360074 0.542451 O\n0.676601 0.139926 0.457549 O\n0.827559 0.704573 0.153994 O\n0.327559 0.795427 0.846006 O\n0.172441 0.295427 0.846006 O\n0.672441 0.204573 0.153994 O\n0.681766 0.476933 0.461957 O\n0.181766 0.023067 0.538043 O\n0.318234 0.523067 0.538043 O\n0.818234 0.976933 0.461957 O\n0.681877 0.544758 0.145788 O\n0.181877 0.955242 0.854212 O\n0.318123 0.455242 0.854212 O\n0.818123 0.044758 0.145788 O\n0.789073 0.905220 0.936523 O\n0.289073 0.594780 0.063477 O\n0.210927 0.094780 0.063477 O\n0.710927 0.405220 0.936523 O\n0.927945 0.841729 0.385737 O\n0.427945 0.658271 0.614263 O\n0.072055 0.158271 0.614263 O\n0.572055 0.341729 0.385737 O\n0.911817 0.915099 0.017448 O\n0.411817 0.584901 0.982552 O\n0.088183 0.084901 0.982552 O\n0.588183 0.415099 0.017448 O\n0.890272 0.771264 0.633075 O\n0.390272 0.728736 0.366925 O\n0.109728 0.228736 0.366925 O\n0.609728 0.271264 0.633075 O\n0.549222 0.745667 0.285519 O\n0.049222 0.754333 0.714481 O\n0.450778 0.254333 0.714481 O\n0.950778 0.245667 0.285519 O\n","nsites":136,"nelements":6,"elements":["V","H","C","S","N","O"],"chemical_system":"C-H-N-O-S-V","density":1.9065785635421253,"density_atomic":0.10659032866982096,"volume":1275.913131117925,"volume_molar":5.649800347885648,"formula_full":"V4 H60 C16 S8 N8 O40","formula_reduced":"VH15C4S2(NO5)2","formula_anonymous":"AB2C2D4E10F15","energy":-826.12784118,"energy_per_atom":-6.074469420441177,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-788.95984118,"band_gap":1.9578,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9999476,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.342000Z","spacegroup":14},{"id":"mp-1045799","created_at":"2022-09-04T14:39:06.447591Z","structure_string":"Co2 P8 O24\n1.0\n3.962712 6.401850 0.000000\n-3.962712 6.401850 0.000000\n0.000000 4.578715 8.992891\nCo P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.755273 0.262677 0.484983 P\n0.737323 0.244727 0.015017 P\n0.689324 0.665785 0.812072 P\n0.262677 0.755273 0.984983 P\n0.244727 0.737323 0.515017 P\n0.334215 0.310676 0.687928 P\n0.665785 0.689324 0.312072 P\n0.310676 0.334215 0.187928 P\n0.678610 0.455220 0.348249 O\n0.203759 0.338515 0.345979 O\n0.796241 0.661485 0.654021 O\n0.816525 0.334260 0.575596 O\n0.334260 0.816525 0.075596 O\n0.455220 0.678610 0.848249 O\n0.312174 0.165072 0.141549 O\n0.208345 0.550454 0.078472 O\n0.550454 0.208345 0.578472 O\n0.085435 0.906504 0.915288 O\n0.321390 0.544780 0.651751 O\n0.338515 0.203759 0.845979 O\n0.834928 0.687826 0.358451 O\n0.093496 0.914565 0.584712 O\n0.906504 0.085435 0.415288 O\n0.665740 0.183475 0.924404 O\n0.661485 0.796241 0.154021 O\n0.183475 0.665740 0.424404 O\n0.914565 0.093496 0.084712 O\n0.449546 0.791655 0.421528 O\n0.791655 0.449546 0.921528 O\n0.687826 0.834928 0.858451 O\n0.544780 0.321390 0.151751 O\n0.165072 0.312174 0.641549 O\n","nsites":34,"nelements":3,"elements":["Co","P","O"],"chemical_system":"Co-O-P","density":2.728197010233478,"density_atomic":0.07451635237548627,"volume":456.275688706215,"volume_molar":8.081636537514026,"formula_full":"Co2 P8 O24","formula_reduced":"Co(PO3)4","formula_anonymous":"AB4C12","energy":-251.80115896,"energy_per_atom":-7.40591644,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-232.03715896,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0135137,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.443000Z","spacegroup":15},{"id":"mp-861939","created_at":"2022-09-04T14:39:06.453463Z","structure_string":"Ac3 Sn1\n1.0\n5.326246 0.000000 0.000000\n0.000000 5.326246 0.000000\n0.000000 0.000000 5.326246\nAc Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Sn\n","nsites":4,"nelements":2,"elements":["Ac","Sn"],"chemical_system":"Ac-Sn","density":8.788564836018956,"density_atomic":0.026472583581139443,"volume":151.09972125462755,"volume_molar":22.748594754803275,"formula_full":"Ac3 Sn1","formula_reduced":"Ac3Sn","formula_anonymous":"AB3","energy":-17.61798988,"energy_per_atom":-4.40449747,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.61798988,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.7272064,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.999000Z","spacegroup":221},{"id":"mp-1076206","created_at":"2022-09-04T14:39:06.457431Z","structure_string":"K16 Na16 Nb8 W24 O80\n1.0\n0.031995 0.018796 11.584984\n11.741869 0.051400 0.033047\n-5.818569 15.535045 -5.783990\nK Na Nb W O\n16 16 8 24 80\ndirect\n0.300889 0.064127 0.111358 K\n0.302379 0.559066 0.111077 K\n0.803027 0.059869 0.113311 K\n0.801575 0.556549 0.107985 K\n0.199288 0.937181 0.389372 K\n0.191480 0.929424 0.879386 K\n0.699157 0.441195 0.394762 K\n0.687774 0.420610 0.878506 K\n0.697231 0.934803 0.389940 K\n0.053430 0.298459 0.110105 K\n0.053622 0.793918 0.109453 K\n0.549232 0.295930 0.109906 K\n0.554018 0.796379 0.109473 K\n0.449559 0.709353 0.392177 K\n0.441741 0.705037 0.882767 K\n0.939842 0.702293 0.877262 K\n0.302239 0.073935 0.600853 Na\n0.304584 0.566298 0.601987 Na\n0.806205 0.059429 0.598644 Na\n0.812474 0.567406 0.604009 Na\n0.198774 0.443241 0.402019 Na\n0.200546 0.434083 0.899066 Na\n0.701329 0.936108 0.898372 Na\n0.052648 0.282682 0.596220 Na\n0.064564 0.789214 0.603216 Na\n0.558212 0.282702 0.601734 Na\n0.556693 0.785264 0.600872 Na\n0.447050 0.211476 0.403948 Na\n0.446790 0.217366 0.896435 Na\n0.946323 0.214526 0.401419 Na\n0.954485 0.213474 0.899708 Na\n0.947241 0.714064 0.402363 Na\n0.107828 0.095340 0.744085 Nb\n0.124653 0.573482 0.743574 Nb\n0.577019 0.068889 0.746738 Nb\n0.597862 0.581281 0.741874 Nb\n0.322619 0.414997 0.744734 Nb\n0.376171 0.921351 0.744855 Nb\n0.864726 0.397996 0.742332 Nb\n0.840785 0.921335 0.747227 Nb\n0.001033 0.999098 0.996390 W\n0.013301 0.003150 0.503716 W\n0.000224 0.495469 0.994829 W\n0.014310 0.504102 0.504485 W\n0.501167 0.997592 0.996011 W\n0.511391 0.005466 0.508349 W\n0.499709 0.498242 0.994251 W\n0.513825 0.502385 0.507077 W\n0.251806 0.248466 0.995102 W\n0.261359 0.256925 0.505791 W\n0.248408 0.745469 0.993452 W\n0.264574 0.752971 0.505859 W\n0.748489 0.242918 0.993563 W\n0.764171 0.251913 0.506090 W\n0.749725 0.745100 0.992798 W\n0.765121 0.755310 0.508400 W\n0.105012 0.106902 0.259161 W\n0.093288 0.611472 0.256858 W\n0.602511 0.100913 0.257468 W\n0.601567 0.605313 0.251979 W\n0.343349 0.400111 0.257677 W\n0.364066 0.895390 0.249644 W\n0.854242 0.401888 0.252234 W\n0.865239 0.893731 0.249618 W\n0.126629 0.126033 0.489412 O\n0.117189 0.119396 0.980957 O\n0.129685 0.621800 0.490071 O\n0.118250 0.612367 0.978953 O\n0.631287 0.128434 0.499455 O\n0.619958 0.113987 0.983495 O\n0.633614 0.625273 0.498901 O\n0.618946 0.615670 0.980917 O\n0.127101 0.373424 0.997911 O\n0.146812 0.389848 0.521262 O\n0.126734 0.874190 0.999622 O\n0.148511 0.888390 0.524111 O\n0.623377 0.369675 0.997468 O\n0.650518 0.388697 0.528228 O\n0.629518 0.875082 0.000275 O\n0.647630 0.888362 0.525390 O\n0.382492 0.128424 0.498404 O\n0.370501 0.117675 0.980452 O\n0.380004 0.617808 0.495211 O\n0.368196 0.616556 0.985098 O\n0.880903 0.120838 0.490240 O\n0.868277 0.114440 0.980757 O\n0.886539 0.626792 0.499807 O\n0.868979 0.614403 0.981768 O\n0.377216 0.376074 0.000007 O\n0.400827 0.388169 0.528229 O\n0.377114 0.876508 0.002281 O\n0.397867 0.888469 0.526158 O\n0.876136 0.369786 0.997822 O\n0.899335 0.385917 0.524058 O\n0.875336 0.875893 0.999942 O\n0.900274 0.889335 0.526782 O\n0.065506 0.079963 0.134219 O\n0.086578 0.118137 0.640782 O\n0.069040 0.569263 0.132526 O\n0.096678 0.610463 0.643471 O\n0.564494 0.077371 0.133735 O\n0.574441 0.097372 0.646069 O\n0.574675 0.579721 0.130562 O\n0.585685 0.615847 0.644111 O\n0.444584 0.396951 0.371332 O\n0.420996 0.414873 0.854278 O\n0.443224 0.927632 0.373011 O\n0.442552 0.911019 0.854155 O\n0.950286 0.400066 0.368570 O\n0.935780 0.395823 0.855018 O\n0.942733 0.902255 0.370326 O\n0.931180 0.914781 0.855659 O\n0.316340 0.304807 0.134837 O\n0.316084 0.291804 0.642459 O\n0.312973 0.798764 0.130836 O\n0.341576 0.785158 0.644058 O\n0.824057 0.297106 0.134256 O\n0.841274 0.267152 0.641571 O\n0.818424 0.795143 0.130836 O\n0.833885 0.792578 0.647329 O\n0.204306 0.225760 0.369180 O\n0.189954 0.209984 0.853401 O\n0.204888 0.709056 0.371831 O\n0.188060 0.693773 0.852376 O\n0.703437 0.211568 0.370257 O\n0.671488 0.182230 0.854191 O\n0.704591 0.702276 0.371493 O\n0.678929 0.699009 0.850546 O\n0.451606 0.072591 0.273242 O\n0.405383 0.093427 0.746970 O\n0.453757 0.531584 0.253980 O\n0.431540 0.541291 0.734063 O\n0.956818 0.066418 0.276902 O\n0.946869 0.051115 0.744275 O\n0.943359 0.564298 0.271525 O\n0.946491 0.533284 0.732614 O\n0.189867 0.449470 0.266613 O\n0.150551 0.402648 0.745444 O\n0.205388 0.964018 0.245830 O\n0.195391 0.956800 0.735020 O\n0.695985 0.452257 0.250925 O\n0.700250 0.450254 0.734704 O\n0.709444 0.962692 0.247040 O\n0.670895 0.922003 0.746202 O\n","nsites":144,"nelements":5,"elements":["K","Na","Nb","W","O"],"chemical_system":"K-Na-Nb-O-W","density":5.824433667837679,"density_atomic":0.06799078574053675,"volume":2117.934046968159,"volume_molar":8.857289549471322,"formula_full":"K16 Na16 Nb8 W24 O80","formula_reduced":"K2Na2NbW3O10","formula_anonymous":"AB2C2D3E10","energy":-1117.00727811,"energy_per_atom":-7.756994986875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-955.53527811,"band_gap":0.1203999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":50.0038416,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.465000Z","spacegroup":1},{"id":"mp-1181596","created_at":"2022-09-04T14:39:06.459287Z","structure_string":"Fe3 Co1 Bi4 O12\n1.0\n5.655663 0.000000 0.000000\n2.648375 5.068360 0.000000\n2.396590 1.773396 9.212179\nFe Co Bi O\n3 1 4 12\ndirect\n0.897726 0.815881 0.356857 Fe\n0.154537 0.067136 0.609324 Fe\n0.438068 0.303166 0.853006 Fe\n0.661394 0.535287 0.111868 Co\n0.008405 0.012661 0.989838 Bi\n0.196922 0.271430 0.251421 Bi\n0.478014 0.547767 0.480600 Bi\n0.724115 0.745990 0.759899 Bi\n0.276537 0.633337 0.225543 O\n0.126235 0.338786 0.999779 O\n0.044270 0.411716 0.479178 O\n0.817347 0.153531 0.210641 O\n0.787334 0.618542 0.250935 O\n0.076838 0.895634 0.475062 O\n0.824639 0.104399 0.746403 O\n0.540481 0.908706 0.474060 O\n0.631837 0.850895 0.979088 O\n0.356127 0.636246 0.712879 O\n0.331742 0.105023 0.751658 O\n0.629431 0.397866 0.959959 O\n","nsites":20,"nelements":4,"elements":["Fe","Co","Bi","O"],"chemical_system":"Bi-Co-Fe-O","density":7.887979449514021,"density_atomic":0.07573849121109115,"volume":264.06652258569414,"volume_molar":7.951228845073847,"formula_full":"Fe3 Co1 Bi4 O12","formula_reduced":"Fe3Co(BiO3)4","formula_anonymous":"AB3C4D12","energy":-138.2668091,"energy_per_atom":-6.913340454999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-121.6168091,"band_gap":0.7248000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.9994329,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.867000Z","spacegroup":1},{"id":"mp-1097195","created_at":"2022-09-04T14:39:06.463512Z","structure_string":"Sr1 Ca1 Cd2\n1.0\n-6.700021 7.196469 9.467469\n6.700021 -7.196469 9.467469\n6.700021 7.196469 -9.467469\nSr Ca Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.245277 0.000000 0.245277 Cd\n0.754723 0.000000 0.754723 Cd\n","nsites":4,"nelements":3,"elements":["Sr","Ca","Cd"],"chemical_system":"Ca-Cd-Sr","density":0.3205851143346066,"density_atomic":0.0021906373366060053,"volume":1825.9526271917166,"volume_molar":274.90359355100804,"formula_full":"Sr1 Ca1 Cd2","formula_reduced":"SrCaCd2","formula_anonymous":"ABC2","energy":-1.39642433,"energy_per_atom":-0.3491060825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.39642433,"band_gap":0.3840000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0081102,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.895000Z","spacegroup":71},{"id":"mp-683919","created_at":"2022-09-04T14:39:06.465130Z","structure_string":"C140\n1.0\n5.054406 -8.706131 0.000000\n5.054406 8.706131 0.000000\n0.000000 0.000000 17.999963\nC\n140\ndirect\n0.179078 0.371354 0.429720 C\n0.515729 0.626542 0.817426 C\n0.026765 0.480960 0.682930 C\n0.955790 0.437490 0.250000 C\n0.628646 0.820922 0.429720 C\n0.122498 0.739809 0.114172 C\n0.044966 0.280940 0.317276 C\n0.436300 0.563700 0.013174 C\n0.052916 0.358829 0.114226 C\n0.877502 0.260191 0.614172 C\n0.375734 0.767171 0.030501 C\n0.515729 0.626542 0.682574 C\n0.820922 0.628646 0.929720 C\n0.498693 0.733315 0.027928 C\n0.947084 0.641171 0.885774 C\n0.016599 0.475851 0.114164 C\n0.309137 0.403488 0.750000 C\n0.690863 0.596512 0.250000 C\n0.232829 0.624266 0.030501 C\n0.947084 0.641171 0.614226 C\n0.498693 0.733315 0.472072 C\n0.626542 0.515729 0.317426 C\n0.006542 0.685536 0.750000 C\n0.833910 0.755301 0.682584 C\n0.373458 0.484271 0.817426 C\n0.513885 0.486115 0.061065 C\n0.388513 0.892108 0.428646 C\n0.699712 0.749480 0.113923 C\n0.596512 0.690863 0.750000 C\n0.973235 0.519040 0.317070 C\n0.611487 0.107892 0.928646 C\n0.973235 0.519040 0.182930 C\n0.767171 0.375734 0.969499 C\n0.501307 0.266685 0.527928 C\n0.699712 0.749480 0.386077 C\n0.388513 0.892108 0.071354 C\n0.761401 0.757791 0.750000 C\n0.877502 0.260191 0.885828 C\n0.626542 0.515729 0.182574 C\n0.360629 0.407552 0.613836 C\n0.232829 0.624266 0.469499 C\n0.486115 0.513885 0.561065 C\n0.358829 0.052916 0.885774 C\n0.086960 0.767791 0.250000 C\n0.016599 0.475851 0.385836 C\n0.833910 0.755301 0.817416 C\n0.501307 0.266685 0.972072 C\n0.592448 0.639371 0.886164 C\n0.955034 0.719060 0.682724 C\n0.407552 0.360629 0.113836 C\n0.375734 0.767171 0.469499 C\n0.232209 0.913040 0.250000 C\n0.563700 0.436300 0.986826 C\n0.407552 0.360629 0.386164 C\n0.052916 0.358829 0.385774 C\n0.682462 0.038255 0.817183 C\n0.436300 0.563700 0.486826 C\n0.563700 0.436300 0.513174 C\n0.044966 0.280940 0.182724 C\n0.767791 0.086960 0.750000 C\n0.624266 0.232829 0.530501 C\n0.122498 0.739809 0.385828 C\n0.628646 0.820922 0.070280 C\n0.280940 0.044966 0.682724 C\n0.519040 0.973235 0.817070 C\n0.682462 0.038255 0.682817 C\n0.179078 0.371354 0.070280 C\n0.371354 0.179078 0.929720 C\n0.260191 0.877502 0.114172 C\n0.639371 0.592448 0.386164 C\n0.733315 0.498693 0.972072 C\n0.484271 0.373458 0.182574 C\n0.892108 0.388513 0.571354 C\n0.685536 0.006542 0.250000 C\n0.993458 0.314464 0.250000 C\n0.038255 0.682462 0.317183 C\n0.719060 0.955034 0.182724 C\n0.983401 0.524149 0.614164 C\n0.317538 0.961745 0.182817 C\n0.524149 0.983401 0.114164 C\n0.480960 0.026765 0.317070 C\n0.250520 0.300288 0.386077 C\n0.913040 0.232209 0.750000 C\n0.300288 0.250520 0.886077 C\n0.475851 0.016599 0.885836 C\n0.437490 0.955790 0.750000 C\n0.733315 0.498693 0.527928 C\n0.892108 0.388513 0.928646 C\n0.373458 0.484271 0.682574 C\n0.107892 0.611487 0.428646 C\n0.166090 0.244699 0.182584 C\n0.371354 0.179078 0.570280 C\n0.757791 0.761401 0.250000 C\n0.641171 0.947084 0.114226 C\n0.562510 0.044210 0.250000 C\n0.280940 0.044966 0.817276 C\n0.486115 0.513885 0.938935 C\n0.266685 0.501307 0.027928 C\n0.107892 0.611487 0.071354 C\n0.961745 0.317538 0.682817 C\n0.624266 0.232829 0.969499 C\n0.513885 0.486115 0.438935 C\n0.749480 0.699712 0.613923 C\n0.767171 0.375734 0.530501 C\n0.360629 0.407552 0.886164 C\n0.739809 0.122498 0.614172 C\n0.611487 0.107892 0.571354 C\n0.749480 0.699712 0.886077 C\n0.266685 0.501307 0.472072 C\n0.519040 0.973235 0.682930 C\n0.244699 0.166090 0.817416 C\n0.044210 0.562510 0.750000 C\n0.641171 0.947084 0.385774 C\n0.238599 0.242209 0.250000 C\n0.166090 0.244699 0.317416 C\n0.244699 0.166090 0.682584 C\n0.755301 0.833910 0.182584 C\n0.475851 0.016599 0.614164 C\n0.250520 0.300288 0.113923 C\n0.755301 0.833910 0.317416 C\n0.480960 0.026765 0.182930 C\n0.524149 0.983401 0.385836 C\n0.317538 0.961745 0.317183 C\n0.983401 0.524149 0.885836 C\n0.403488 0.309137 0.250000 C\n0.300288 0.250520 0.613923 C\n0.820922 0.628646 0.570280 C\n0.719060 0.955034 0.317276 C\n0.038255 0.682462 0.182817 C\n0.242209 0.238599 0.750000 C\n0.314464 0.993458 0.750000 C\n0.955034 0.719060 0.817276 C\n0.961745 0.317538 0.817183 C\n0.358829 0.052916 0.614226 C\n0.592448 0.639371 0.613836 C\n0.026765 0.480960 0.817070 C\n0.739809 0.122498 0.885828 C\n0.484271 0.373458 0.317426 C\n0.639371 0.592448 0.113836 C\n0.260191 0.877502 0.385828 C\n","nsites":140,"nelements":1,"elements":["C"],"chemical_system":"C","density":1.7625787211241286,"density_atomic":0.08837534167749117,"volume":1584.1522911549594,"volume_molar":6.814277201865477,"formula_full":"C140","formula_reduced":"C","formula_anonymous":"A","energy":-1242.95536728,"energy_per_atom":-8.87825262342857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1242.95536728,"band_gap":1.1046999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024288,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.965000Z","spacegroup":63},{"id":"mp-1848","created_at":"2022-09-04T14:39:06.471409Z","structure_string":"Te8 Ru4\n1.0\n6.466162 0.000000 0.000000\n0.000000 6.466162 0.000000\n0.000000 0.000000 6.466162\nTe Ru\n8 4\ndirect\n0.372489 0.372489 0.372489 Te\n0.127511 0.627511 0.872489 Te\n0.872489 0.127511 0.627511 Te\n0.627511 0.872489 0.127511 Te\n0.627511 0.627511 0.627511 Te\n0.872489 0.372489 0.127511 Te\n0.127511 0.872489 0.372489 Te\n0.372489 0.127511 0.872489 Te\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n","nsites":12,"nelements":2,"elements":["Te","Ru"],"chemical_system":"Ru-Te","density":8.752832136044448,"density_atomic":0.04438553949824026,"volume":270.3583224549013,"volume_molar":13.567798945507374,"formula_full":"Te8 Ru4","formula_reduced":"Te2Ru","formula_anonymous":"AB2","energy":-69.59476205,"energy_per_atom":-5.799563504166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-66.21876205,"band_gap":0.1140999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.364000Z","spacegroup":205}]}