{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=99","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=97","results":[{"id":"mp-556262","created_at":"2022-09-04T14:47:07.332983Z","structure_string":"Si16 O32\n1.0\n7.487635 0.000000 0.000000\n-1.242115 11.493730 0.000000\n-0.966618 -3.114216 11.213359\nSi O\n16 32\ndirect\n0.695964 0.440743 0.123633 Si\n0.590447 0.857085 0.356559 Si\n0.430724 0.638913 0.142287 Si\n0.955350 0.761533 0.432265 Si\n0.409553 0.142915 0.643441 Si\n0.670445 0.132562 0.441040 Si\n0.220866 0.412691 0.428232 Si\n0.569276 0.361087 0.857713 Si\n0.389082 0.640411 0.644657 Si\n0.304036 0.559257 0.876367 Si\n0.044650 0.238467 0.567735 Si\n0.925066 0.459188 0.758028 Si\n0.610918 0.359589 0.355343 Si\n0.074934 0.540812 0.241972 Si\n0.329555 0.867438 0.558960 Si\n0.779134 0.587309 0.571768 Si\n0.491813 0.774448 0.228094 O\n0.395421 0.002177 0.646210 O\n0.126271 0.864431 0.494613 O\n0.873729 0.135569 0.505387 O\n0.372875 0.649226 0.008102 O\n0.207997 0.176136 0.616159 O\n0.098644 0.447787 0.324090 O\n0.602325 0.564038 0.143083 O\n0.901356 0.552213 0.675910 O\n0.893184 0.694347 0.531627 O\n0.106816 0.305653 0.468373 O\n0.357380 0.627599 0.776443 O\n0.730934 0.469601 0.457465 O\n0.604579 0.997823 0.353790 O\n0.627125 0.350774 0.991898 O\n0.329554 0.769339 0.636642 O\n0.269066 0.530399 0.542535 O\n0.399943 0.363520 0.375552 O\n0.508187 0.225552 0.771906 O\n0.262798 0.568468 0.188268 O\n0.019076 0.666566 0.319886 O\n0.600057 0.636480 0.624448 O\n0.792003 0.823864 0.383841 O\n0.469008 0.833066 0.459503 O\n0.914585 0.476841 0.134367 O\n0.397675 0.435962 0.856917 O\n0.980924 0.333434 0.680114 O\n0.642620 0.372401 0.223557 O\n0.085415 0.523159 0.865633 O\n0.670446 0.230661 0.363358 O\n0.737202 0.431532 0.811732 O\n0.530992 0.166934 0.540497 O\n","nsites":48,"nelements":2,"elements":["Si","O"],"chemical_system":"O-Si","density":1.6542026147420281,"density_atomic":0.04973932122856958,"volume":965.0312632820863,"volume_molar":12.107404386011131,"formula_full":"Si16 O32","formula_reduced":"SiO2","formula_anonymous":"AB2","energy":-401.24506955999993,"energy_per_atom":-8.3592722825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-379.26106956,"band_gap":5.72,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001084,"is_theoretical":false,"updated_at":"2021-11-28T01:37:54.311000Z","spacegroup":2},{"id":"mp-20554","created_at":"2022-09-04T14:47:07.334045Z","structure_string":"In2 Ag2 Se4\n1.0\n-3.109099 3.109099 6.005374\n3.109099 -3.109099 6.005374\n3.109099 3.109099 -6.005374\nIn Ag Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.875000 0.870729 0.495729 Se\n0.129271 0.625000 0.004271 Se\n0.375000 0.379271 0.504271 Se\n0.620729 0.125000 0.995729 Se\n","nsites":8,"nelements":3,"elements":["In","Ag","Se"],"chemical_system":"Ag-In-Se","density":5.443594904057396,"density_atomic":0.03445250735692811,"volume":232.20370921396136,"volume_molar":17.479542773507305,"formula_full":"In2 Ag2 Se4","formula_reduced":"InAgSe2","formula_anonymous":"ABC2","energy":-30.397771,"energy_per_atom":-3.799721375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.509771,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023645,"is_theoretical":false,"updated_at":"2021-11-28T01:37:56.926000Z","spacegroup":122},{"id":"mp-729644","created_at":"2022-09-04T14:47:07.542814Z","structure_string":"Cs4 Mn4 H96 S8 O80\n1.0\n12.372092 0.000000 0.000000\n0.000000 12.429677 0.000000\n0.000000 0.000000 12.538307\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.229341 0.514896 0.227381 H\n0.770659 0.014896 0.272619 H\n0.270659 0.485104 0.727381 H\n0.729341 0.985104 0.772619 H\n0.770659 0.485104 0.772619 H\n0.229341 0.985104 0.727381 H\n0.729341 0.514896 0.272619 H\n0.270659 0.014896 0.227381 H\n0.191695 0.633401 0.214687 H\n0.808305 0.133401 0.285313 H\n0.308305 0.366599 0.714687 H\n0.691695 0.866599 0.785313 H\n0.808305 0.366599 0.785313 H\n0.191695 0.866599 0.714687 H\n0.691695 0.633401 0.285313 H\n0.308305 0.133401 0.214687 H\n0.269081 0.785077 0.011762 H\n0.730919 0.285077 0.488238 H\n0.230919 0.214923 0.511762 H\n0.769081 0.714923 0.988238 H\n0.730919 0.214923 0.988238 H\n0.269081 0.714923 0.511762 H\n0.769081 0.785077 0.488238 H\n0.230919 0.285077 0.011762 H\n0.279289 0.825928 0.129468 H\n0.720711 0.325928 0.370532 H\n0.220711 0.174072 0.629468 H\n0.779289 0.674072 0.870532 H\n0.720711 0.174072 0.870532 H\n0.279289 0.674072 0.629468 H\n0.779289 0.825928 0.370532 H\n0.220711 0.325928 0.129468 H\n0.499488 0.732322 0.279785 H\n0.500512 0.232322 0.220215 H\n0.000512 0.267678 0.779785 H\n0.999488 0.767678 0.720215 H\n0.500512 0.267678 0.720215 H\n0.499488 0.767678 0.779785 H\n0.999488 0.732322 0.220215 H\n0.000512 0.232322 0.279785 H\n0.379860 0.729215 0.318930 H\n0.620140 0.229215 0.181070 H\n0.120140 0.270785 0.818930 H\n0.879860 0.770785 0.681070 H\n0.620140 0.270785 0.681070 H\n0.379860 0.770785 0.818930 H\n0.879860 0.729215 0.181070 H\n0.120140 0.229215 0.318930 H\n0.483559 0.704232 0.933262 H\n0.516441 0.204232 0.566738 H\n0.016441 0.295768 0.433262 H\n0.983559 0.795768 0.066738 H\n0.516441 0.295768 0.066738 H\n0.483559 0.795768 0.433262 H\n0.983559 0.704232 0.566738 H\n0.016441 0.204232 0.933262 H\n0.530020 0.699680 0.060269 H\n0.469980 0.199680 0.439731 H\n0.969980 0.300320 0.560269 H\n0.030020 0.800320 0.939731 H\n0.469980 0.300320 0.939731 H\n0.530020 0.800320 0.560269 H\n0.030020 0.699680 0.439731 H\n0.969980 0.199680 0.060269 H\n0.567820 0.524179 0.217668 H\n0.432180 0.024179 0.282332 H\n0.932180 0.475821 0.717668 H\n0.067820 0.975821 0.782332 H\n0.432180 0.475821 0.782332 H\n0.567820 0.975821 0.717668 H\n0.067820 0.524179 0.282332 H\n0.932180 0.024179 0.217668 H\n0.444754 0.478488 0.216047 H\n0.555246 0.978488 0.283953 H\n0.055246 0.521512 0.716047 H\n0.944754 0.021512 0.783953 H\n0.555246 0.521512 0.783953 H\n0.444754 0.021512 0.716047 H\n0.944754 0.478488 0.283953 H\n0.055246 0.978488 0.216047 H\n0.293799 0.439783 0.025873 H\n0.706201 0.939783 0.474127 H\n0.206201 0.560217 0.525873 H\n0.793799 0.060217 0.974127 H\n0.706201 0.560217 0.974127 H\n0.293799 0.060217 0.525873 H\n0.793799 0.439783 0.474127 H\n0.206201 0.939783 0.025873 H\n0.300411 0.567367 0.980736 H\n0.699589 0.067367 0.519264 H\n0.199589 0.432633 0.480736 H\n0.800411 0.932633 0.019264 H\n0.699589 0.432633 0.019264 H\n0.300411 0.932633 0.480736 H\n0.800411 0.567367 0.519264 H\n0.199589 0.067367 0.980736 H\n0.177665 0.827598 0.333324 S\n0.822335 0.327598 0.166676 S\n0.322335 0.172402 0.833324 S\n0.677665 0.672402 0.666676 S\n0.822335 0.172402 0.666676 S\n0.177665 0.672402 0.833324 S\n0.677665 0.827598 0.166676 S\n0.322335 0.327598 0.333324 S\n0.249926 0.765471 0.259301 O\n0.750074 0.265471 0.240699 O\n0.250074 0.234529 0.759301 O\n0.749926 0.734529 0.740699 O\n0.750074 0.234529 0.740699 O\n0.249926 0.734529 0.759301 O\n0.749926 0.765471 0.240699 O\n0.250074 0.265471 0.259301 O\n0.069692 0.773879 0.339526 O\n0.930308 0.273879 0.160474 O\n0.430308 0.226121 0.839526 O\n0.569692 0.726121 0.660474 O\n0.930308 0.226121 0.660474 O\n0.069692 0.726121 0.839526 O\n0.569692 0.773879 0.160474 O\n0.430308 0.273879 0.339526 O\n0.163925 0.939743 0.293660 O\n0.836075 0.439743 0.206340 O\n0.336075 0.060257 0.793660 O\n0.663925 0.560257 0.706340 O\n0.836075 0.060257 0.706340 O\n0.163925 0.560257 0.793660 O\n0.663925 0.939743 0.206340 O\n0.336075 0.439743 0.293660 O\n0.226860 0.830400 0.442243 O\n0.773140 0.330400 0.057757 O\n0.273140 0.169600 0.942243 O\n0.726860 0.669600 0.557757 O\n0.773140 0.169600 0.557757 O\n0.226860 0.669600 0.942243 O\n0.726860 0.830400 0.057757 O\n0.273140 0.330400 0.442243 O\n0.168673 0.558860 0.200308 O\n0.831327 0.058860 0.299692 O\n0.331327 0.441140 0.700308 O\n0.668673 0.941140 0.799692 O\n0.831327 0.441140 0.799692 O\n0.168673 0.941140 0.700308 O\n0.668673 0.558860 0.299692 O\n0.331327 0.058860 0.200308 O\n0.287872 0.849684 0.054712 O\n0.712128 0.349684 0.445288 O\n0.212128 0.150316 0.554712 O\n0.787872 0.650316 0.945288 O\n0.712128 0.150316 0.945288 O\n0.287872 0.650316 0.554712 O\n0.787872 0.849684 0.445288 O\n0.212128 0.349684 0.054712 O\n0.454778 0.716089 0.343441 O\n0.545222 0.216089 0.156559 O\n0.045222 0.283911 0.843441 O\n0.954778 0.783911 0.656559 O\n0.545222 0.283911 0.656559 O\n0.454778 0.783911 0.843441 O\n0.954778 0.716089 0.156559 O\n0.045222 0.216089 0.343441 O\n0.504506 0.656817 0.997327 O\n0.495494 0.156817 0.502673 O\n0.995494 0.343183 0.497327 O\n0.004506 0.843183 0.002673 O\n0.495494 0.343183 0.002673 O\n0.504506 0.843183 0.497327 O\n0.004506 0.656817 0.502673 O\n0.995494 0.156817 0.997327 O\n0.506994 0.498807 0.170951 O\n0.493006 0.998807 0.329049 O\n0.993006 0.501193 0.670951 O\n0.006994 0.001193 0.829049 O\n0.493006 0.501193 0.829049 O\n0.506994 0.001193 0.670951 O\n0.006994 0.498807 0.329049 O\n0.993006 0.998807 0.170951 O\n0.342756 0.502622 0.003785 O\n0.657244 0.002622 0.496215 O\n0.157244 0.497378 0.503785 O\n0.842756 0.997378 0.996215 O\n0.657244 0.497378 0.996215 O\n0.342756 0.997378 0.503785 O\n0.842756 0.502622 0.496215 O\n0.157244 0.002622 0.003785 O\n","nsites":192,"nelements":5,"elements":["Cs","Mn","H","S","O"],"chemical_system":"Cs-H-Mn-O-S","density":2.053639704567051,"density_atomic":0.09957707050629999,"volume":1928.1547350587366,"volume_molar":6.047718344575114,"formula_full":"Cs4 Mn4 H96 S8 O80","formula_reduced":"CsMnH24(SO10)2","formula_anonymous":"ABC2D20E24","energy":-1075.34318672,"energy_per_atom":-5.600745764166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1013.71118672,"band_gap":1.8193,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":15.9953521,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.195000Z","spacegroup":61},{"id":"mp-20579","created_at":"2022-09-04T14:47:07.233547Z","structure_string":"Dy2 Co2 Sn4\n1.0\n2.173084 -9.277924 0.000000\n2.173084 9.277924 0.000000\n0.000000 0.000000 4.426804\nDy Co Sn\n2 2 4\ndirect\n0.884270 0.115730 0.250000 Dy\n0.115730 0.884270 0.750000 Dy\n0.321682 0.678318 0.750000 Co\n0.678318 0.321682 0.250000 Co\n0.251169 0.748831 0.250000 Sn\n0.748831 0.251169 0.750000 Sn\n0.452082 0.547918 0.750000 Sn\n0.547918 0.452082 0.250000 Sn\n","nsites":8,"nelements":3,"elements":["Dy","Co","Sn"],"chemical_system":"Co-Dy-Sn","density":8.536999165138958,"density_atomic":0.04481695777076224,"volume":178.5038609920786,"volume_molar":13.437192213722131,"formula_full":"Dy2 Co2 Sn4","formula_reduced":"DyCoSn2","formula_anonymous":"ABC2","energy":-42.46984871,"energy_per_atom":-5.30873108875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.46984871,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013064,"is_theoretical":false,"updated_at":"2021-11-28T01:37:52.087000Z","spacegroup":63},{"id":"mp-1079564","created_at":"2022-09-04T14:47:07.237562Z","structure_string":"Eu1 Cu4 P3\n1.0\n4.028090 0.000000 0.000000\n0.000000 4.028090 0.000000\n0.000000 0.000000 7.487794\nEu Cu P\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.824957 Cu\n0.500000 0.000000 0.824957 Cu\n0.000000 0.500000 0.175043 Cu\n0.500000 0.000000 0.175043 Cu\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.652215 P\n0.500000 0.500000 0.347785 P\n","nsites":8,"nelements":3,"elements":["Eu","Cu","P"],"chemical_system":"Cu-Eu-P","density":6.821151913487318,"density_atomic":0.06584726912256368,"volume":121.49326929730887,"volume_molar":9.145619613762253,"formula_full":"Eu1 Cu4 P3","formula_reduced":"EuCu4P3","formula_anonymous":"AB3C4","energy":-46.39316233,"energy_per_atom":-5.79914529125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.39316233,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.6460746,"is_theoretical":false,"updated_at":"2021-11-28T01:37:53.831000Z","spacegroup":123},{"id":"mp-29661","created_at":"2022-09-04T14:47:07.259187Z","structure_string":"Si10 Pt12\n1.0\n3.539621 0.000000 0.000000\n0.000000 6.244813 0.000000\n0.000000 0.957670 15.576195\nSi Pt\n10 12\ndirect\n0.750000 0.777380 0.427066 Si\n0.250000 0.222620 0.572934 Si\n0.250000 0.687125 0.279801 Si\n0.750000 0.312875 0.720199 Si\n0.250000 0.231404 0.334930 Si\n0.750000 0.768596 0.665070 Si\n0.250000 0.564600 0.064689 Si\n0.750000 0.435400 0.935311 Si\n0.750000 0.053709 0.119273 Si\n0.250000 0.946291 0.880727 Si\n0.750000 0.472422 0.577049 Pt\n0.250000 0.527578 0.422951 Pt\n0.750000 0.147964 0.447831 Pt\n0.250000 0.852036 0.552169 Pt\n0.750000 0.991083 0.281300 Pt\n0.250000 0.008917 0.718700 Pt\n0.750000 0.657277 0.174203 Pt\n0.250000 0.342723 0.825797 Pt\n0.250000 0.279529 0.178313 Pt\n0.750000 0.720471 0.821687 Pt\n0.250000 0.197741 0.001372 Pt\n0.750000 0.802259 0.998628 Pt\n","nsites":22,"nelements":2,"elements":["Si","Pt"],"chemical_system":"Pt-Si","density":12.6450780896987,"density_atomic":0.06389768208639489,"volume":344.3004391028488,"volume_molar":9.424662309123471,"formula_full":"Si10 Pt12","formula_reduced":"Si5Pt6","formula_anonymous":"A5B6","energy":-142.04270086,"energy_per_atom":-6.456486402727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.04270086,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014432,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.717000Z","spacegroup":11},{"id":"mp-1202488","created_at":"2022-09-04T14:47:07.249148Z","structure_string":"Cs16 Te4 Se60\n1.0\n10.409597 0.000000 0.000000\n0.000000 14.362095 0.000000\n0.000000 0.000000 19.993877\nCs Te Se\n16 4 60\ndirect\n0.969233 0.382122 0.250000 Cs\n0.030767 0.617878 0.750000 Cs\n0.969233 0.117878 0.750000 Cs\n0.030767 0.882122 0.250000 Cs\n0.658156 0.618105 0.250000 Cs\n0.341844 0.381895 0.750000 Cs\n0.658156 0.881895 0.750000 Cs\n0.341844 0.118105 0.250000 Cs\n0.884991 0.250000 0.500000 Cs\n0.115009 0.750000 0.000000 Cs\n0.115009 0.750000 0.500000 Cs\n0.884991 0.250000 0.000000 Cs\n0.398395 0.250000 0.500000 Cs\n0.601605 0.750000 0.000000 Cs\n0.601605 0.750000 0.500000 Cs\n0.398395 0.250000 0.000000 Cs\n0.465056 0.382648 0.250000 Te\n0.534944 0.617352 0.750000 Te\n0.465056 0.117352 0.750000 Te\n0.534944 0.882648 0.250000 Te\n0.293376 0.427548 0.348988 Se\n0.706624 0.572452 0.848988 Se\n0.293376 0.072452 0.651012 Se\n0.706624 0.927548 0.151012 Se\n0.706624 0.572452 0.651012 Se\n0.293376 0.427548 0.151012 Se\n0.706624 0.927548 0.348988 Se\n0.293376 0.072452 0.848988 Se\n0.309204 0.594651 0.345377 Se\n0.690796 0.405349 0.845377 Se\n0.309204 0.905349 0.654623 Se\n0.690796 0.094651 0.154623 Se\n0.690796 0.405349 0.654623 Se\n0.309204 0.594651 0.154623 Se\n0.690796 0.094651 0.345377 Se\n0.309204 0.905349 0.845377 Se\n0.182549 0.635983 0.250000 Se\n0.817451 0.364017 0.750000 Se\n0.182549 0.864017 0.750000 Se\n0.817451 0.135983 0.250000 Se\n0.652369 0.333018 0.356469 Se\n0.347631 0.666982 0.856469 Se\n0.652369 0.166982 0.643531 Se\n0.347631 0.833018 0.143531 Se\n0.347631 0.666982 0.643531 Se\n0.652369 0.333018 0.143531 Se\n0.347631 0.833018 0.356469 Se\n0.652369 0.166982 0.856469 Se\n0.606830 0.460032 0.429275 Se\n0.393170 0.539968 0.929275 Se\n0.606830 0.039968 0.570725 Se\n0.393170 0.960032 0.070725 Se\n0.393170 0.539968 0.570725 Se\n0.606830 0.460032 0.070725 Se\n0.393170 0.960032 0.429275 Se\n0.606830 0.039968 0.929275 Se\n0.810369 0.510797 0.473310 Se\n0.189631 0.489203 0.973310 Se\n0.810369 0.989203 0.526690 Se\n0.189631 0.010797 0.026690 Se\n0.189631 0.489203 0.526690 Se\n0.810369 0.510797 0.026690 Se\n0.189631 0.010797 0.473310 Se\n0.810369 0.989203 0.973310 Se\n0.927444 0.582695 0.384956 Se\n0.072556 0.417305 0.884956 Se\n0.927444 0.917305 0.615044 Se\n0.072556 0.082695 0.115044 Se\n0.072556 0.417305 0.615044 Se\n0.927444 0.582695 0.115044 Se\n0.072556 0.082695 0.384956 Se\n0.927444 0.917305 0.884956 Se\n0.860038 0.740137 0.374067 Se\n0.139962 0.259863 0.874067 Se\n0.860038 0.759863 0.625933 Se\n0.139962 0.240137 0.125933 Se\n0.139962 0.259863 0.625933 Se\n0.860038 0.740137 0.125933 Se\n0.139962 0.240137 0.374067 Se\n0.860038 0.759863 0.874067 Se\n","nsites":80,"nelements":3,"elements":["Cs","Te","Se"],"chemical_system":"Cs-Se-Te","density":4.096681473037175,"density_atomic":0.02676339842188761,"volume":2989.1570098427596,"volume_molar":22.501405333767256,"formula_full":"Cs16 Te4 Se60","formula_reduced":"Cs4TeSe15","formula_anonymous":"AB4C15","energy":-300.78457315,"energy_per_atom":-3.759807164375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-272.46457315,"band_gap":1.0499999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004738,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.123000Z","spacegroup":57},{"id":"mp-560084","created_at":"2022-09-04T14:47:07.332521Z","structure_string":"Ni4 As8 S24 N16 O32 F64\n1.0\n16.631667 0.000000 0.000000\n0.000000 9.810895 0.000000\n0.000000 5.489811 14.887769\nNi As S N O F\n4 8 24 16 32 64\ndirect\n0.145586 0.190180 0.259573 Ni\n0.645586 0.809820 0.240427 Ni\n0.354414 0.190180 0.759573 Ni\n0.854414 0.809820 0.740427 Ni\n0.494707 0.955985 0.813872 As\n0.316780 0.349401 0.551663 As\n0.505293 0.044015 0.186128 As\n0.683220 0.650599 0.448337 As\n0.994707 0.044015 0.686128 As\n0.005293 0.955985 0.313872 As\n0.816780 0.650599 0.948337 As\n0.183220 0.349401 0.051663 As\n0.829210 0.142483 0.595942 S\n0.654622 0.454298 0.335160 S\n0.077599 0.315914 0.427348 S\n0.577599 0.684086 0.072652 S\n0.156847 0.263583 0.796836 S\n0.656847 0.736417 0.703164 S\n0.843153 0.736417 0.203164 S\n0.670790 0.142483 0.095942 S\n0.170790 0.857517 0.404058 S\n0.845378 0.454298 0.835160 S\n0.293837 0.016220 0.625704 S\n0.329210 0.857517 0.904058 S\n0.793837 0.983780 0.874296 S\n0.343153 0.263583 0.296836 S\n0.044066 0.729553 0.797690 S\n0.922401 0.684086 0.572652 S\n0.206163 0.016220 0.125704 S\n0.706163 0.983780 0.374296 S\n0.544066 0.270447 0.702310 S\n0.422401 0.315914 0.927348 S\n0.955934 0.270447 0.202310 S\n0.455934 0.729553 0.297690 S\n0.154622 0.545702 0.164840 S\n0.345378 0.545702 0.664840 S\n0.979937 0.837348 0.752185 N\n0.159120 0.397093 0.158842 N\n0.340880 0.397093 0.658842 N\n0.619385 0.027714 0.160047 N\n0.380615 0.972286 0.839953 N\n0.020063 0.162652 0.247815 N\n0.840880 0.602907 0.841158 N\n0.182926 0.152868 0.140793 N\n0.880615 0.027714 0.660047 N\n0.479937 0.162652 0.747815 N\n0.317074 0.152868 0.640793 N\n0.682926 0.847132 0.359207 N\n0.817074 0.847132 0.859207 N\n0.659120 0.602907 0.341158 N\n0.520063 0.837348 0.252185 N\n0.119385 0.972286 0.339953 N\n0.872060 0.750633 0.623809 O\n0.627940 0.750633 0.123809 O\n0.997490 0.620664 0.612370 O\n0.860597 0.437978 0.751251 O\n0.342366 0.418516 0.251663 O\n0.285218 0.883735 0.698564 O\n0.497490 0.379336 0.887630 O\n0.026007 0.579543 0.834106 O\n0.214782 0.883735 0.198564 O\n0.231722 0.184639 0.797090 O\n0.372060 0.249367 0.876191 O\n0.842366 0.581484 0.248337 O\n0.127940 0.249367 0.376191 O\n0.639403 0.437978 0.251251 O\n0.973993 0.420457 0.165894 O\n0.752605 0.114814 0.083022 O\n0.139403 0.562022 0.248749 O\n0.360597 0.562022 0.748749 O\n0.526007 0.420457 0.665894 O\n0.502510 0.620664 0.112370 O\n0.247395 0.885186 0.916978 O\n0.731722 0.815361 0.702910 O\n0.268278 0.184639 0.297090 O\n0.002510 0.379336 0.387630 O\n0.747395 0.114814 0.583022 O\n0.768278 0.815361 0.202910 O\n0.714782 0.116265 0.301436 O\n0.157634 0.418516 0.751663 O\n0.252605 0.885186 0.416978 O\n0.785218 0.116265 0.801436 O\n0.473993 0.579543 0.334106 O\n0.657634 0.581484 0.748337 O\n0.119800 0.750635 0.735165 F\n0.402248 0.044334 0.215843 F\n0.595182 0.353156 0.406508 F\n0.531723 0.084919 0.283195 F\n0.500631 0.232126 0.122278 F\n0.579333 0.666549 0.466928 F\n0.522738 0.994959 0.911531 F\n0.902248 0.955666 0.284157 F\n0.284140 0.039886 0.065807 F\n0.097752 0.044334 0.715843 F\n0.205142 0.288538 0.960403 F\n0.920667 0.666549 0.966928 F\n0.468277 0.915081 0.716805 F\n0.404818 0.646844 0.593492 F\n0.794858 0.711462 0.039597 F\n0.711688 0.639251 0.930243 F\n0.165013 0.710241 0.386116 F\n0.968277 0.084919 0.783195 F\n0.129075 0.795886 0.499146 F\n0.768826 0.362779 0.878603 F\n0.784140 0.960114 0.434193 F\n0.294858 0.288538 0.460403 F\n0.211688 0.360749 0.569757 F\n0.499369 0.767874 0.877722 F\n0.834987 0.289759 0.613884 F\n0.731174 0.362779 0.378603 F\n0.420667 0.333451 0.533072 F\n0.629075 0.204114 0.000854 F\n0.215860 0.039886 0.565807 F\n0.911444 0.223893 0.129369 F\n0.816681 0.467978 0.020418 F\n0.370925 0.795886 0.999146 F\n0.022738 0.005041 0.588469 F\n0.349829 0.987738 0.553187 F\n0.380200 0.750635 0.235165 F\n0.705142 0.711462 0.539597 F\n0.150171 0.987738 0.053187 F\n0.288312 0.360749 0.069757 F\n0.031723 0.915081 0.216805 F\n0.597752 0.955666 0.784157 F\n0.334987 0.710241 0.886116 F\n0.588556 0.223893 0.629369 F\n0.619800 0.249365 0.764835 F\n0.268826 0.637221 0.621397 F\n0.000631 0.767874 0.377722 F\n0.788312 0.639251 0.430243 F\n0.665013 0.289759 0.113884 F\n0.079333 0.333451 0.033072 F\n0.411444 0.776107 0.370631 F\n0.477262 0.005041 0.088469 F\n0.231174 0.637221 0.121397 F\n0.088556 0.776107 0.870631 F\n0.870925 0.204114 0.500854 F\n0.095182 0.646844 0.093492 F\n0.999369 0.232126 0.622278 F\n0.977262 0.994959 0.411531 F\n0.683319 0.467978 0.520418 F\n0.650171 0.012262 0.446813 F\n0.904818 0.353156 0.906508 F\n0.880200 0.249365 0.264835 F\n0.183319 0.532022 0.979582 F\n0.715860 0.960114 0.934193 F\n0.849829 0.012262 0.946813 F\n0.316681 0.532022 0.479582 F\n","nsites":148,"nelements":6,"elements":["Ni","As","S","N","O","F"],"chemical_system":"As-F-N-Ni-O-S","density":2.430520154864912,"density_atomic":0.06092389838274152,"volume":2429.260174229516,"volume_molar":9.884693724238021,"formula_full":"Ni4 As8 S24 N16 O32 F64","formula_reduced":"NiAs2S6N4(OF2)8","formula_anonymous":"AB2C4D6E8F16","energy":-813.54871242,"energy_per_atom":-5.496950759594594,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-746.05671242,"band_gap":4.369199999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0919032,"is_theoretical":false,"updated_at":"2021-11-28T01:37:51.365000Z","spacegroup":14},{"id":"mp-1104343","created_at":"2022-09-04T14:47:07.343591Z","structure_string":"Fe1 Cu1 As2 Pb1 O10\n1.0\n5.093381 0.072749 2.006076\n-1.282999 -5.013980 -2.332953\n1.349732 4.956582 -5.751565\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.598527 0.221052 0.785483 As\n0.401473 0.778948 0.214517 As\n0.000000 0.000000 0.000000 Pb\n0.819477 0.612029 0.435557 O\n0.180523 0.387971 0.564443 O\n0.729097 0.004672 0.662593 O\n0.270903 0.995328 0.337407 O\n0.753908 0.958746 0.273716 O\n0.246092 0.041254 0.726284 O\n0.313522 0.485965 0.271661 O\n0.686478 0.514035 0.728339 O\n0.720968 0.307099 0.016169 O\n0.279032 0.692901 0.983831 O\n","nsites":15,"nelements":5,"elements":["Fe","Cu","As","Pb","O"],"chemical_system":"As-Cu-Fe-O-Pb","density":5.134293754885027,"density_atomic":0.07287414284704466,"volume":205.8343249605482,"volume_molar":8.263755187680019,"formula_full":"Fe1 Cu1 As2 Pb1 O10","formula_reduced":"FeCuAs2PbO10","formula_anonymous":"ABCD2E10","energy":-95.12386084,"energy_per_atom":-6.341590722666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.99786084,"band_gap":0.0141,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9982955,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.300000Z","spacegroup":2},{"id":"mp-5962","created_at":"2022-09-04T14:47:07.367453Z","structure_string":"Na2 Mg2 As2\n1.0\n4.422981 0.000000 0.000000\n0.000000 4.422981 0.000000\n0.000000 0.000000 7.198295\nNa Mg As\n2 2 2\ndirect\n0.500000 0.000000 0.366302 Na\n0.000000 0.500000 0.633698 Na\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.782467 As\n0.000000 0.500000 0.217533 As\n","nsites":6,"nelements":3,"elements":["Na","Mg","As"],"chemical_system":"As-Mg-Na","density":2.882363055209636,"density_atomic":0.04260803069544753,"volume":140.81852416241975,"volume_molar":14.133816235359214,"formula_full":"Na2 Mg2 As2","formula_reduced":"NaMgAs","formula_anonymous":"ABC","energy":-18.98198594,"energy_per_atom":-3.1636643233333337,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.98198594,"band_gap":0.9547999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000384,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.845000Z","spacegroup":129},{"id":"mp-7622","created_at":"2022-09-04T14:47:07.375759Z","structure_string":"K2 S2 O8\n1.0\n5.161798 0.000000 0.000000\n-0.186996 5.853902 0.000000\n-1.727978 -1.865836 6.551055\nK S O\n2 2 8\ndirect\n0.408197 0.193237 0.279406 K\n0.591803 0.806763 0.720594 K\n0.092394 0.286496 0.751383 S\n0.907606 0.713504 0.248617 S\n0.228630 0.126058 0.861986 O\n0.771370 0.873942 0.138014 O\n0.817404 0.196221 0.634944 O\n0.182596 0.803779 0.365056 O\n0.926498 0.464819 0.070979 O\n0.073502 0.535181 0.929021 O\n0.749644 0.602166 0.351878 O\n0.250356 0.397834 0.648122 O\n","nsites":12,"nelements":3,"elements":["K","S","O"],"chemical_system":"K-O-S","density":2.267631440556262,"density_atomic":0.060621063036206194,"volume":197.95099919037955,"volume_molar":9.934073172559264,"formula_full":"K2 S2 O8","formula_reduced":"KSO4","formula_anonymous":"ABC4","energy":-71.61809992,"energy_per_atom":-5.968174993333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.89809992,"band_gap":3.5193000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0019374,"is_theoretical":false,"updated_at":"2021-11-28T01:37:54.286000Z","spacegroup":2},{"id":"mp-9548","created_at":"2022-09-04T14:47:07.411142Z","structure_string":"Ge6 As6\n1.0\n1.916629 8.324802 0.000000\n-1.916629 8.324802 0.000000\n0.000000 2.532766 9.572962\nGe As\n6 6\ndirect\n0.740187 0.740187 0.210044 Ge\n0.259813 0.259813 0.789956 Ge\n0.630704 0.630704 0.079712 Ge\n0.369296 0.369296 0.920288 Ge\n0.067450 0.067450 0.408643 Ge\n0.932550 0.932550 0.591357 Ge\n0.338897 0.338897 0.179805 As\n0.661103 0.661103 0.820195 As\n0.036701 0.036701 0.172614 As\n0.963299 0.963299 0.827386 As\n0.653547 0.653547 0.453884 As\n0.346453 0.346453 0.546116 As\n","nsites":12,"nelements":2,"elements":["Ge","As"],"chemical_system":"As-Ge","density":4.812662479027046,"density_atomic":0.03928194176410009,"volume":305.483880406514,"volume_molar":15.330557730991945,"formula_full":"Ge6 As6","formula_reduced":"GeAs","formula_anonymous":"AB","energy":-56.02833607000001,"energy_per_atom":-4.669028005833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.02833607000001,"band_gap":0.5112999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022897,"is_theoretical":false,"updated_at":"2021-11-28T01:37:53.274000Z","spacegroup":12}]}