{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=77","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=75","results":[{"id":"mp-768397","created_at":"2022-09-04T14:39:41.238707Z","structure_string":"Li24 Ti5 Cr7 O36\n1.0\n5.069727 0.000000 0.000000\n-0.851179 9.752148 0.000000\n-2.521144 -1.899880 12.979256\nLi Ti Cr O\n24 5 7 36\ndirect\n0.170805 0.000153 0.831644 Li\n0.045456 0.999776 0.613902 Li\n0.997830 0.751282 0.249776 Li\n0.334246 0.750337 0.917665 Li\n0.048931 0.499026 0.112470 Li\n0.379848 0.500231 0.778998 Li\n0.170777 0.499358 0.333680 Li\n0.500296 0.500639 0.999735 Li\n0.283963 0.500821 0.554667 Li\n0.333172 0.250024 0.417478 Li\n0.508146 0.999717 0.498236 Li\n0.280653 0.999016 0.052621 Li\n0.614363 0.998395 0.719035 Li\n0.382698 0.998438 0.280212 Li\n0.719914 0.001753 0.948254 Li\n0.665517 0.749563 0.582930 Li\n0.709552 0.499297 0.445873 Li\n0.838984 0.500192 0.664686 Li\n0.623037 0.502034 0.222361 Li\n0.949117 0.499065 0.887151 Li\n0.666106 0.250275 0.082352 Li\n0.828425 0.999629 0.167644 Li\n0.000335 0.250065 0.750165 Li\n0.949740 0.000762 0.387733 Li\n0.107757 0.746720 0.472590 Ti\n0.221684 0.248430 0.191846 Ti\n0.444221 0.248915 0.640584 Ti\n0.778268 0.749580 0.806212 Ti\n0.777336 0.251327 0.306410 Ti\n0.110020 0.250314 0.968274 Cr\n0.225676 0.750853 0.695325 Cr\n0.559417 0.250916 0.864248 Cr\n0.446153 0.751575 0.134950 Cr\n0.550252 0.749498 0.358465 Cr\n0.889434 0.249927 0.527495 Cr\n0.893872 0.750826 0.030864 Cr\n0.000930 0.862580 0.931166 O\n0.073961 0.635083 0.784863 O\n0.004085 0.363180 0.430114 O\n0.141830 0.362329 0.643958 O\n0.258121 0.364876 0.883369 O\n0.332968 0.863028 0.597654 O\n0.068987 0.133600 0.284636 O\n0.183063 0.137442 0.522793 O\n0.409077 0.136069 0.949081 O\n0.135605 0.862129 0.141213 O\n0.270248 0.864511 0.380787 O\n0.472791 0.862601 0.810424 O\n0.335094 0.137311 0.739603 O\n0.197513 0.637190 0.026637 O\n0.399387 0.633259 0.451960 O\n0.521026 0.636837 0.690100 O\n0.337144 0.640234 0.238575 O\n0.667826 0.637162 0.906384 O\n0.332833 0.362238 0.093286 O\n0.666836 0.363117 0.764121 O\n0.476694 0.363866 0.310110 O\n0.603070 0.363942 0.547717 O\n0.802970 0.362623 0.974590 O\n0.664850 0.862107 0.258677 O\n0.522774 0.135763 0.189354 O\n0.737920 0.134224 0.619248 O\n0.864913 0.138037 0.859237 O\n0.592283 0.865370 0.049660 O\n0.806255 0.861795 0.474558 O\n0.929975 0.865730 0.715143 O\n0.663737 0.137622 0.406128 O\n0.742887 0.636021 0.116064 O\n0.852105 0.637567 0.355441 O\n0.997478 0.637643 0.572983 O\n0.929881 0.366802 0.215021 O\n0.996888 0.137385 0.068811 O\n","nsites":72,"nelements":4,"elements":["Li","Ti","Cr","O"],"chemical_system":"Cr-Li-O-Ti","density":3.482712195721709,"density_atomic":0.11220128759117232,"volume":641.7038658446265,"volume_molar":5.3672652866006905,"formula_full":"Li24 Ti5 Cr7 O36","formula_reduced":"Li24Ti5Cr7O36","formula_anonymous":"A5B7C24D36","energy":-514.78018073,"energy_per_atom":-7.149724732361111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-476.05518073,"band_gap":1.2071999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":14.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.065000Z","spacegroup":1},{"id":"mp-19464","created_at":"2022-09-04T14:39:41.251237Z","structure_string":"Na10 Lu2 Mo8 O32\n1.0\n-5.749477 5.749477 5.742934\n5.749477 -5.749477 5.742934\n5.749477 5.749477 -5.742934\nNa Lu Mo O\n10 2 8 32\ndirect\n0.349644 0.765117 0.176388 Na\n0.015117 0.338729 0.915473 Na\n0.423256 0.099644 0.084527 Na\n0.588729 0.173256 0.823612 Na\n0.900356 0.984883 0.323612 Na\n0.234883 0.411271 0.584527 Na\n0.826744 0.650356 0.415473 Na\n0.661271 0.576744 0.676388 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Lu\n0.557191 0.831391 0.910146 Mo\n0.081391 0.671245 0.774200 Mo\n0.328755 0.102955 0.410146 Mo\n0.352955 0.442809 0.274200 Mo\n0.168609 0.078755 0.725800 Mo\n0.692809 0.918609 0.589854 Mo\n0.921245 0.647045 0.089854 Mo\n0.897045 0.307191 0.225800 Mo\n0.114238 0.019056 0.257091 O\n0.269056 0.511965 0.404818 O\n0.107147 0.864238 0.595182 O\n0.761965 0.857147 0.742909 O\n0.135762 0.730944 0.242909 O\n0.980944 0.238035 0.095182 O\n0.142853 0.885762 0.904818 O\n0.488035 0.892853 0.757091 O\n0.349671 0.019867 0.547888 O\n0.269867 0.221979 0.170196 O\n0.051783 0.099671 0.829804 O\n0.471979 0.801783 0.452112 O\n0.900329 0.730133 0.952112 O\n0.980133 0.528021 0.329804 O\n0.198217 0.650329 0.670196 O\n0.778021 0.948217 0.047888 O\n0.453439 0.070447 0.321748 O\n0.320447 0.498699 0.117008 O\n0.381691 0.203439 0.882992 O\n0.748699 0.131691 0.678252 O\n0.470188 0.864178 0.038890 O\n0.114178 0.575288 0.893991 O\n0.681298 0.220188 0.106009 O\n0.825288 0.431298 0.961110 O\n0.779812 0.885822 0.461110 O\n0.135822 0.174712 0.606009 O\n0.568702 0.529812 0.393991 O\n0.424712 0.318702 0.538890 O\n0.501301 0.618309 0.821748 O\n0.868309 0.546561 0.617008 O\n0.929553 0.251301 0.382992 O\n0.796561 0.679553 0.178252 O\n","nsites":52,"nelements":4,"elements":["Na","Lu","Mo","O"],"chemical_system":"Lu-Mo-Na-O","density":4.065890308253501,"density_atomic":0.0684782802658268,"volume":759.3648642772639,"volume_molar":8.794234809376883,"formula_full":"Na10 Lu2 Mo8 O32","formula_reduced":"Na5Lu(MoO4)4","formula_anonymous":"AB4C5D16","energy":-388.75280301,"energy_per_atom":-7.4760154425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-341.15280301,"band_gap":3.6258,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001005,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.634000Z","spacegroup":88},{"id":"mp-23883","created_at":"2022-09-04T14:39:05.877594Z","structure_string":"Be16 B8 H8 O32\n1.0\n4.458601 0.000000 0.000000\n0.000000 9.891237 0.000000\n0.000000 0.000000 12.232268\nBe B H O\n16 8 8 32\ndirect\n0.275997 0.237635 0.068348 Be\n0.775997 0.262365 0.931652 Be\n0.724003 0.737635 0.431652 Be\n0.759453 0.002841 0.311003 Be\n0.724003 0.762365 0.931652 Be\n0.224003 0.737635 0.068348 Be\n0.275997 0.262365 0.568348 Be\n0.775997 0.237635 0.431652 Be\n0.259453 0.497159 0.688997 Be\n0.240547 0.502841 0.188997 Be\n0.740547 0.997159 0.811003 Be\n0.240547 0.997159 0.688997 Be\n0.740547 0.502841 0.311003 Be\n0.759453 0.497159 0.811003 Be\n0.224003 0.762365 0.568348 Be\n0.259453 0.002841 0.188997 Be\n0.272220 0.107336 0.392589 B\n0.772220 0.107336 0.107411 B\n0.272220 0.392664 0.892589 B\n0.227780 0.607336 0.392589 B\n0.727780 0.892664 0.607411 B\n0.227780 0.892664 0.892589 B\n0.727780 0.607336 0.107411 B\n0.772220 0.392664 0.607411 B\n0.961805 0.316831 0.276544 H\n0.961805 0.183169 0.776544 H\n0.538195 0.816831 0.276544 H\n0.038195 0.683169 0.723456 H\n0.538195 0.683169 0.776544 H\n0.038195 0.816831 0.223456 H\n0.461805 0.183169 0.723456 H\n0.461805 0.316831 0.223456 H\n0.617540 0.037661 0.187447 O\n0.581388 0.397865 0.896247 O\n0.918612 0.602135 0.396247 O\n0.418612 0.897865 0.603753 O\n0.918612 0.897865 0.896247 O\n0.418612 0.602135 0.103753 O\n0.081388 0.397865 0.603753 O\n0.581388 0.102135 0.396247 O\n0.616581 0.188338 0.035084 O\n0.116581 0.311662 0.964916 O\n0.383419 0.688338 0.464916 O\n0.883419 0.811662 0.535084 O\n0.081388 0.102135 0.103753 O\n0.883419 0.688338 0.035084 O\n0.616581 0.311662 0.535084 O\n0.116581 0.188338 0.464916 O\n0.383419 0.811662 0.964916 O\n0.793483 0.159841 0.825403 O\n0.706517 0.840159 0.325403 O\n0.206517 0.659841 0.674597 O\n0.706517 0.659841 0.825403 O\n0.206517 0.840159 0.174597 O\n0.293483 0.159841 0.674597 O\n0.793483 0.340159 0.325403 O\n0.117540 0.037661 0.312553 O\n0.617540 0.462339 0.687447 O\n0.882460 0.537661 0.187447 O\n0.382460 0.962339 0.812553 O\n0.882460 0.962339 0.687447 O\n0.382460 0.537661 0.312553 O\n0.117540 0.462339 0.812553 O\n0.293483 0.340159 0.174597 O\n","nsites":64,"nelements":4,"elements":["Be","B","H","O"],"chemical_system":"B-Be-H-O","density":2.3108675955073466,"density_atomic":0.11863798705670768,"volume":539.4562196120935,"volume_molar":5.076064513064843,"formula_full":"Be16 B8 H8 O32","formula_reduced":"Be2BHO4","formula_anonymous":"ABC2D4","energy":-472.83924539,"energy_per_atom":-7.38811320921875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-450.85524539,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.945000Z","spacegroup":61},{"id":"mp-1192415","created_at":"2022-09-04T14:39:41.358948Z","structure_string":"Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n","nsites":28,"nelements":3,"elements":["Yb","Tm","S"],"chemical_system":"S-Tm-Yb","density":6.631964215388252,"density_atomic":0.043739700756659824,"volume":640.1506986930336,"volume_molar":13.76813433979213,"formula_full":"Yb4 Tm8 S16","formula_reduced":"Yb(TmS2)2","formula_anonymous":"AB2C4","energy":-175.97283542,"energy_per_atom":-6.284744122142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.92483542,"band_gap":1.4918000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.003423,"is_theoretical":false,"updated_at":"2021-11-28T01:34:25.021000Z","spacegroup":62},{"id":"mp-1200098","created_at":"2022-09-04T14:39:41.359238Z","structure_string":"Ir4 W4 N20 Cl4 O16\n1.0\n8.994990 0.000000 0.000000\n0.000000 9.214026 0.000000\n0.000000 0.000000 12.273695\nIr W N Cl O\n4 4 20 4 16\ndirect\n0.250000 0.375862 0.648376 Ir\n0.250000 0.124138 0.148376 Ir\n0.750000 0.624138 0.351624 Ir\n0.750000 0.875862 0.851624 Ir\n0.250000 0.818391 0.543903 W\n0.250000 0.681609 0.043903 W\n0.750000 0.181609 0.456097 W\n0.750000 0.318391 0.956097 W\n0.090176 0.281625 0.608256 N\n0.409824 0.218375 0.108256 N\n0.590176 0.718375 0.391744 N\n0.909824 0.781625 0.891744 N\n0.909824 0.718375 0.391744 N\n0.590176 0.781625 0.891744 N\n0.409824 0.281625 0.608256 N\n0.090176 0.218375 0.108256 N\n0.052669 0.594235 0.696861 N\n0.447331 0.905765 0.196861 N\n0.552669 0.405765 0.303139 N\n0.947331 0.094235 0.803139 N\n0.947331 0.405765 0.303139 N\n0.552669 0.094235 0.803139 N\n0.447331 0.594235 0.696861 N\n0.052669 0.905765 0.196861 N\n0.250000 0.392637 0.791457 N\n0.250000 0.107363 0.291457 N\n0.750000 0.607363 0.208543 N\n0.750000 0.892637 0.708543 N\n0.250000 0.551562 0.490391 Cl\n0.250000 0.948438 0.990391 Cl\n0.750000 0.448438 0.509609 Cl\n0.750000 0.051562 0.009609 Cl\n0.250000 0.977490 0.621926 O\n0.250000 0.522510 0.121926 O\n0.750000 0.022510 0.378074 O\n0.750000 0.477490 0.878074 O\n0.082780 0.715703 0.673125 O\n0.417220 0.784297 0.173125 O\n0.582780 0.284297 0.326875 O\n0.917220 0.215703 0.826875 O\n0.917220 0.284297 0.326875 O\n0.582780 0.215703 0.826875 O\n0.417220 0.715703 0.673125 O\n0.082780 0.784297 0.173125 O\n0.250000 0.865394 0.405954 O\n0.250000 0.634606 0.905954 O\n0.750000 0.134606 0.594046 O\n0.750000 0.365394 0.094046 O\n","nsites":48,"nelements":5,"elements":["Ir","W","N","Cl","O"],"chemical_system":"Cl-Ir-N-O-W","density":3.562141102938165,"density_atomic":0.04718628562274453,"volume":1017.2447219889511,"volume_molar":12.762481048301106,"formula_full":"Ir4 W4 N20 Cl4 O16","formula_reduced":"IrWN5ClO4","formula_anonymous":"ABCD4E5","energy":-327.34257461000004,"energy_per_atom":-6.8196369710416676,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-288.92257461,"band_gap":0.3305,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":11.9977573,"is_theoretical":false,"updated_at":"2021-11-28T01:34:33.237000Z","spacegroup":62},{"id":"mp-1391800","created_at":"2022-09-04T14:39:41.402445Z","structure_string":"Mg1 Mn1 F6\n1.0\n4.684569 -2.610240 0.000000\n4.684569 2.610240 0.000000\n3.230144 0.000000 4.280737\nMg Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.675121 0.848004 0.237120 F\n0.848004 0.237120 0.675121 F\n0.762880 0.324879 0.151996 F\n0.151996 0.762880 0.324879 F\n0.324879 0.151996 0.762880 F\n0.237120 0.675121 0.848004 F\n","nsites":8,"nelements":3,"elements":["Mg","Mn","F"],"chemical_system":"F-Mg-Mn","density":3.065016482557112,"density_atomic":0.07641724283099693,"volume":104.6884145989494,"volume_molar":7.880604608201402,"formula_full":"Mg1 Mn1 F6","formula_reduced":"MgMnF6","formula_anonymous":"ABC6","energy":-46.38497102,"energy_per_atom":-5.7981213775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.94497102,"band_gap":2.8029,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.0000735,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.184000Z","spacegroup":148},{"id":"mp-1226825","created_at":"2022-09-04T14:39:06.076461Z","structure_string":"Cs6 Sm14 Te24\n1.0\n4.529206 0.000000 0.000000\n0.000000 13.965725 0.000000\n0.000000 0.000000 28.663738\nCs Sm Te\n6 14 24\ndirect\n0.500000 0.032366 0.369439 Cs\n0.500000 0.460710 0.633526 Cs\n0.000000 0.539290 0.133526 Cs\n0.000000 0.967634 0.869439 Cs\n0.500000 0.310781 0.028890 Cs\n0.000000 0.689219 0.528890 Cs\n0.500000 0.669752 0.318063 Sm\n0.500000 0.831837 0.682662 Sm\n0.000000 0.168163 0.182662 Sm\n0.000000 0.330248 0.818063 Sm\n0.500000 0.339204 0.287517 Sm\n0.500000 0.161145 0.712589 Sm\n0.000000 0.838855 0.212589 Sm\n0.000000 0.660796 0.787517 Sm\n0.500000 0.250145 0.500174 Sm\n0.000000 0.749855 0.000174 Sm\n0.500000 0.534520 0.915033 Sm\n0.500000 0.965523 0.083741 Sm\n0.000000 0.034477 0.583741 Sm\n0.000000 0.465480 0.415033 Sm\n0.500000 0.620817 0.424200 Te\n0.500000 0.880091 0.576278 Te\n0.000000 0.119909 0.076278 Te\n0.000000 0.379183 0.924200 Te\n0.500000 0.321910 0.176773 Te\n0.500000 0.178704 0.821669 Te\n0.000000 0.821296 0.321669 Te\n0.000000 0.678090 0.676773 Te\n0.500000 0.593532 0.019671 Te\n0.500000 0.902494 0.980864 Te\n0.000000 0.097506 0.480864 Te\n0.000000 0.406468 0.519671 Te\n0.500000 0.312117 0.395725 Te\n0.500000 0.186664 0.604211 Te\n0.000000 0.813336 0.104211 Te\n0.000000 0.687883 0.895725 Te\n0.500000 0.497327 0.802179 Te\n0.500000 0.002407 0.197511 Te\n0.000000 0.997593 0.697511 Te\n0.000000 0.502673 0.302179 Te\n0.500000 0.688909 0.210355 Te\n0.500000 0.810721 0.789929 Te\n0.000000 0.189279 0.289929 Te\n0.000000 0.311091 0.710355 Te\n","nsites":44,"nelements":3,"elements":["Cs","Sm","Te"],"chemical_system":"Cs-Sm-Te","density":5.463008701967834,"density_atomic":0.024268017023956256,"volume":1813.0859211350169,"volume_molar":24.815133243293932,"formula_full":"Cs6 Sm14 Te24","formula_reduced":"Cs3Sm7Te12","formula_anonymous":"A3B7C12","energy":-218.65606573,"energy_per_atom":-4.969456039318182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-208.52806573,"band_gap":0.8645999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010955,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.752000Z","spacegroup":31},{"id":"mp-1111889","created_at":"2022-09-04T14:39:41.427246Z","structure_string":"Na3 Pr1 Cl6\n1.0\n0.000000 5.441659 5.441659\n5.441659 0.000000 5.441659\n5.441659 5.441659 0.000000\nNa Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.748981 0.251019 0.251019 Cl\n0.251019 0.251019 0.748981 Cl\n0.251019 0.748981 0.748981 Cl\n0.251019 0.748981 0.251019 Cl\n0.748981 0.251019 0.748981 Cl\n0.748981 0.748981 0.251019 Cl\n","nsites":10,"nelements":3,"elements":["Na","Pr","Cl"],"chemical_system":"Cl-Na-Pr","density":2.1774562746226422,"density_atomic":0.031029589789897723,"volume":322.27303253798385,"volume_molar":19.407735650957985,"formula_full":"Na3 Pr1 Cl6","formula_reduced":"Na3PrCl6","formula_anonymous":"AB3C6","energy":-41.70755457,"energy_per_atom":-4.170755457,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.02355457,"band_gap":3.8907,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001596,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.738000Z","spacegroup":225},{"id":"mp-1192836","created_at":"2022-09-04T14:39:06.680166Z","structure_string":"Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n","nsites":30,"nelements":3,"elements":["Er","Zn","Ge"],"chemical_system":"Er-Ge-Zn","density":7.898094785894687,"density_atomic":0.049824786304115354,"volume":602.1099582221811,"volume_molar":12.086636404705647,"formula_full":"Er8 Zn10 Ge12","formula_reduced":"Er4Zn5Ge6","formula_anonymous":"A4B5C6","energy":-120.66086203,"energy_per_atom":-4.022028734333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-120.66086203,"band_gap":0.0208000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0009752,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.650000Z","spacegroup":36},{"id":"mp-768625","created_at":"2022-09-04T14:39:41.442602Z","structure_string":"Li6 Fe1 Co3 P6 O24\n1.0\n8.435906 0.000000 0.000000\n3.949741 7.532594 0.000000\n3.958303 2.408442 7.133428\nLi Fe Co P O\n6 1 3 6 24\ndirect\n0.978894 0.003820 0.995876 Li\n0.251708 0.649093 0.849344 Li\n0.519768 0.505280 0.493295 Li\n0.736294 0.349416 0.154204 Li\n0.345842 0.157888 0.731629 Li\n0.158759 0.736848 0.347305 Li\n0.146015 0.147876 0.146727 Fe\n0.855167 0.861681 0.853618 Co\n0.644850 0.647736 0.636421 Co\n0.351842 0.351362 0.350229 Co\n0.950226 0.552199 0.249024 P\n0.551741 0.251903 0.948947 P\n0.249426 0.952583 0.549011 P\n0.749515 0.042492 0.457898 P\n0.456550 0.749181 0.038689 P\n0.044398 0.461642 0.750191 P\n0.872031 0.508113 0.700761 O\n0.686333 0.881702 0.497983 O\n0.953263 0.734911 0.080249 O\n0.470449 0.696749 0.881529 O\n0.760081 0.569965 0.406709 O\n0.986421 0.387869 0.190921 O\n0.741939 0.095181 0.928733 O\n0.545259 0.422466 0.767375 O\n0.404727 0.758630 0.567224 O\n0.816373 0.002482 0.615509 O\n0.904680 0.066025 0.261223 O\n0.626268 0.804414 0.989653 O\n0.387509 0.188036 0.991443 O\n0.094153 0.931400 0.743422 O\n0.185744 0.991482 0.388326 O\n0.588456 0.234802 0.442550 O\n0.446091 0.586877 0.230620 O\n0.262542 0.907305 0.071903 O\n0.028797 0.616809 0.806787 O\n0.234720 0.438360 0.585817 O\n0.521252 0.309754 0.113031 O\n0.065159 0.265668 0.907196 O\n0.312955 0.111998 0.517340 O\n0.113806 0.517002 0.312292 O\n","nsites":40,"nelements":5,"elements":["Li","Fe","Co","P","O"],"chemical_system":"Co-Fe-Li-O-P","density":3.092274750483451,"density_atomic":0.08824404702780761,"volume":453.2883672866356,"volume_molar":6.824415881676748,"formula_full":"Li6 Fe1 Co3 P6 O24","formula_reduced":"Li6FeCo3(PO4)6","formula_anonymous":"AB3C6D6E24","energy":-286.32050730000003,"energy_per_atom":-7.158012682500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-262.6625073,"band_gap":0.5425000000000002,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":16.9855999,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.277000Z","spacegroup":1},{"id":"mp-8560","created_at":"2022-09-04T14:39:05.649044Z","structure_string":"S1 F6\n1.0\n-2.994852 2.994852 2.994852\n2.994852 -2.994852 2.994852\n2.994852 2.994852 -2.994852\nS F\n1 6\ndirect\n0.000000 0.000000 0.000000 S\n0.733370 0.000000 0.733370 F\n0.266630 0.000000 0.266630 F\n0.000000 0.266630 0.266630 F\n0.000000 0.733370 0.733370 F\n0.266630 0.266630 0.000000 F\n0.733370 0.733370 0.000000 F\n","nsites":7,"nelements":2,"elements":["S","F"],"chemical_system":"F-S","density":2.2572553237937902,"density_atomic":0.06514962990904377,"volume":107.44496952281676,"volume_molar":9.24355329171875,"formula_full":"S1 F6","formula_reduced":"SF6","formula_anonymous":"AB6","energy":-30.34303356,"energy_per_atom":-4.33471908,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.57103356,"band_gap":5.8139,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4.89e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.846000Z","spacegroup":229},{"id":"mp-559295","created_at":"2022-09-04T14:39:47.606436Z","structure_string":"Fe8 P8 O32\n1.0\n8.920973 0.000000 0.000000\n0.000000 9.350211 0.000000\n0.000000 0.000000 9.788314\nFe P O\n8 8 32\ndirect\n0.064131 0.214233 0.603520 Fe\n0.435869 0.785767 0.103520 Fe\n0.435869 0.714233 0.603520 Fe\n0.564131 0.214233 0.896480 Fe\n0.064131 0.285767 0.103520 Fe\n0.564131 0.285767 0.396480 Fe\n0.935869 0.785767 0.396480 Fe\n0.935869 0.714233 0.896480 Fe\n0.619743 0.620259 0.328144 P\n0.380257 0.120259 0.171856 P\n0.119743 0.879741 0.671856 P\n0.380257 0.379741 0.671856 P\n0.619743 0.879741 0.828144 P\n0.880257 0.379741 0.828144 P\n0.880257 0.120259 0.328144 P\n0.119743 0.620259 0.171856 P\n0.601500 0.695781 0.188533 O\n0.886177 0.543097 0.805555 O\n0.510170 0.168010 0.077074 O\n0.489830 0.668010 0.422926 O\n0.113823 0.043097 0.694445 O\n0.510170 0.331990 0.577074 O\n0.989830 0.831990 0.577074 O\n0.271981 0.659366 0.107260 O\n0.898500 0.195781 0.188533 O\n0.010170 0.331990 0.922926 O\n0.728019 0.159366 0.392740 O\n0.101500 0.695781 0.311467 O\n0.398500 0.195781 0.311467 O\n0.601500 0.804219 0.688533 O\n0.489830 0.831990 0.922926 O\n0.228019 0.159366 0.107260 O\n0.113823 0.456903 0.194445 O\n0.228019 0.340634 0.607260 O\n0.010170 0.168010 0.422926 O\n0.728019 0.340634 0.892740 O\n0.271981 0.840634 0.607260 O\n0.386177 0.956903 0.194445 O\n0.898500 0.304219 0.688533 O\n0.886177 0.956903 0.305555 O\n0.771981 0.840634 0.892740 O\n0.771981 0.659366 0.392740 O\n0.989830 0.668010 0.077074 O\n0.613823 0.043097 0.805555 O\n0.613823 0.456903 0.305555 O\n0.398500 0.304219 0.811467 O\n0.386177 0.543097 0.694445 O\n0.101500 0.804219 0.811467 O\n","nsites":48,"nelements":3,"elements":["Fe","P","O"],"chemical_system":"Fe-O-P","density":2.45383872488066,"density_atomic":0.058789492118939954,"volume":816.4724386951465,"volume_molar":10.243566567672172,"formula_full":"Fe8 P8 O32","formula_reduced":"FePO4","formula_anonymous":"ABC4","energy":-381.05209199,"energy_per_atom":-7.938585249791667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-341.02009199,"band_gap":2.543,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":40.0050956,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.013000Z","spacegroup":61}]}