{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=37","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=35","results":[{"id":"mp-571003","created_at":"2022-09-04T14:45:58.524103Z","structure_string":"Na2 C128\n1.0\n2.468708 -4.275928 0.000000\n2.468708 4.275928 0.000000\n0.000000 0.000000 67.303142\nNa C\n2 128\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.833371 0.166629 0.471350 C\n0.333333 0.166666 0.585757 C\n0.333258 0.166629 0.471350 C\n0.166629 0.833371 0.971350 C\n0.166552 0.833448 0.298192 C\n0.500077 0.000155 0.298194 C\n0.499981 0.999963 0.914243 C\n0.000000 0.000000 0.701760 C\n0.166632 0.333264 0.856926 C\n0.666667 0.333333 0.528650 C\n0.166632 0.833368 0.643074 C\n0.833334 0.666667 0.914243 C\n0.833448 0.666895 0.798192 C\n0.333105 0.166552 0.701808 C\n0.666742 0.833371 0.528650 C\n0.000155 0.500077 0.798194 C\n0.333258 0.166629 0.028650 C\n0.999947 0.499974 0.528653 C\n0.833334 0.166666 0.585757 C\n0.666667 0.333333 0.201766 C\n0.833334 0.166666 0.914243 C\n0.500036 0.499964 0.856927 C\n0.000000 0.000000 0.085757 C\n0.500026 0.000053 0.528653 C\n0.000000 0.000000 0.201760 C\n0.500019 0.499981 0.085757 C\n0.499964 0.999929 0.356927 C\n0.999929 0.499964 0.856927 C\n0.999929 0.499964 0.643073 C\n0.500077 0.499923 0.298194 C\n0.666667 0.333333 0.414243 C\n0.999845 0.499923 0.201806 C\n0.500026 0.000053 0.971347 C\n0.500026 0.499974 0.528653 C\n0.833368 0.166632 0.356926 C\n0.499923 0.999845 0.701806 C\n0.166666 0.333333 0.085757 C\n0.499923 0.999845 0.798194 C\n0.500036 0.499964 0.643073 C\n0.333264 0.166632 0.356926 C\n0.499981 0.999963 0.585757 C\n0.666742 0.833371 0.971350 C\n0.166552 0.333105 0.201808 C\n0.499923 0.500077 0.798194 C\n0.499974 0.999947 0.471347 C\n0.999947 0.499974 0.971347 C\n0.833371 0.666742 0.471350 C\n0.666895 0.833448 0.298192 C\n0.833368 0.666736 0.143074 C\n0.666667 0.833334 0.414243 C\n0.000000 0.000000 0.298240 C\n0.333105 0.166552 0.798192 C\n0.833448 0.666895 0.701808 C\n0.000053 0.500026 0.471347 C\n0.666667 0.333333 0.298234 C\n0.166632 0.833368 0.856926 C\n0.666667 0.333333 0.971350 C\n0.166632 0.333264 0.643074 C\n0.499974 0.500026 0.028653 C\n0.500036 0.000071 0.856927 C\n0.000000 0.000000 0.856927 C\n0.833334 0.666667 0.585757 C\n0.166629 0.833371 0.528650 C\n0.833371 0.666742 0.028650 C\n0.000000 0.000000 0.356927 C\n0.333333 0.166666 0.914243 C\n0.999963 0.499981 0.414243 C\n0.166666 0.833334 0.085757 C\n0.500036 0.000071 0.643073 C\n0.500019 0.499981 0.414243 C\n0.000000 0.000000 0.798240 C\n0.000037 0.500019 0.585757 C\n0.166552 0.833448 0.201808 C\n0.833448 0.166552 0.701808 C\n0.333333 0.666667 0.471350 C\n0.666667 0.833334 0.085757 C\n0.833448 0.166552 0.798192 C\n0.166666 0.833334 0.414243 C\n0.333333 0.666667 0.701766 C\n0.000071 0.500036 0.143073 C\n0.000037 0.500019 0.914243 C\n0.000000 0.000000 0.914243 C\n0.500019 0.000037 0.085757 C\n0.833368 0.666736 0.356926 C\n0.166629 0.333258 0.971350 C\n0.666667 0.333333 0.643075 C\n0.333264 0.166632 0.143074 C\n0.000000 0.000000 0.528653 C\n0.333333 0.666667 0.143075 C\n0.499964 0.999929 0.143073 C\n0.666736 0.833368 0.643074 C\n0.166552 0.333105 0.298192 C\n0.000071 0.500036 0.356927 C\n0.333333 0.666667 0.585757 C\n0.499964 0.500036 0.356927 C\n0.499974 0.999947 0.028653 C\n0.333333 0.666667 0.914243 C\n0.833368 0.166632 0.143074 C\n0.666736 0.833368 0.856926 C\n0.500077 0.499923 0.201806 C\n0.000000 0.000000 0.414243 C\n0.500019 0.000037 0.414243 C\n0.000000 0.000000 0.971347 C\n0.500026 0.499974 0.971347 C\n0.499964 0.500036 0.143073 C\n0.666667 0.333333 0.856925 C\n0.000000 0.000000 0.643073 C\n0.499981 0.500019 0.585757 C\n0.499981 0.500019 0.914243 C\n0.999845 0.499923 0.298194 C\n0.000000 0.000000 0.143073 C\n0.333333 0.666667 0.356925 C\n0.000155 0.500077 0.701806 C\n0.000000 0.000000 0.585757 C\n0.000000 0.000000 0.471347 C\n0.333333 0.666667 0.798234 C\n0.166629 0.333258 0.528650 C\n0.166666 0.333333 0.414243 C\n0.999963 0.499981 0.085757 C\n0.499974 0.500026 0.471347 C\n0.000053 0.500026 0.028653 C\n0.833371 0.166629 0.028650 C\n0.666667 0.333333 0.085757 C\n0.333333 0.666667 0.028650 C\n0.499923 0.500077 0.701806 C\n0.666895 0.833448 0.201808 C\n0.000000 0.000000 0.028653 C\n0.500077 0.000155 0.201806 C\n","nsites":130,"nelements":2,"elements":["Na","C"],"chemical_system":"C-Na","density":1.850377523094105,"density_atomic":0.09149090195203265,"volume":1420.9063111888122,"volume_molar":6.5822290867318385,"formula_full":"Na2 C128","formula_reduced":"NaC64","formula_anonymous":"AB64","energy":-1182.24832334,"energy_per_atom":-9.094217871846155,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1182.24832334,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.3412908,"is_theoretical":false,"updated_at":"2021-11-28T01:37:12.737000Z","spacegroup":194},{"id":"mp-1195011","created_at":"2022-09-04T14:45:54.986196Z","structure_string":"Na8 U8 O28\n1.0\n0.007378 0.000000 -6.928190\n0.000000 -7.919577 0.000000\n-12.235118 0.000000 -2.318446\nNa U O\n8 8 28\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.999595 0.745789 0.505965 Na\n0.500405 0.245789 0.994035 Na\n0.000405 0.254211 0.494035 Na\n0.499595 0.754211 0.005965 Na\n0.738926 0.752178 0.251762 U\n0.761074 0.252178 0.248238 U\n0.261074 0.247822 0.748238 U\n0.238926 0.747822 0.751762 U\n0.280215 0.507023 0.256289 U\n0.219785 0.007023 0.243711 U\n0.719785 0.492977 0.743711 U\n0.780215 0.992977 0.756289 U\n0.609934 0.498791 0.270093 O\n0.890066 0.998791 0.229907 O\n0.390066 0.501209 0.729907 O\n0.109934 0.001209 0.770093 O\n0.462983 0.180022 0.237680 O\n0.037017 0.680022 0.262320 O\n0.537017 0.819978 0.762320 O\n0.962983 0.319978 0.737680 O\n0.421048 0.784169 0.241368 O\n0.078952 0.284169 0.258632 O\n0.578952 0.215831 0.758632 O\n0.921048 0.715831 0.741368 O\n0.819663 0.275561 0.094282 O\n0.680337 0.775561 0.405718 O\n0.180337 0.724439 0.905718 O\n0.319663 0.224439 0.594282 O\n0.793297 0.729214 0.097854 O\n0.706703 0.229214 0.402146 O\n0.206703 0.270786 0.902146 O\n0.293297 0.770786 0.597854 O\n0.274881 0.003087 0.089451 O\n0.225119 0.503087 0.410549 O\n0.725119 0.996913 0.910549 O\n0.774881 0.496913 0.589451 O\n0.329430 0.501775 0.103622 O\n0.170570 0.001775 0.396378 O\n0.670570 0.498225 0.896378 O\n0.829430 0.998225 0.603622 O\n","nsites":44,"nelements":3,"elements":["Na","U","O"],"chemical_system":"Na-O-U","density":6.271963085944648,"density_atomic":0.06552923684356038,"volume":671.4560113837786,"volume_molar":9.190005942502902,"formula_full":"Na8 U8 O28","formula_reduced":"Na2U2O7","formula_anonymous":"A2B2C7","energy":-383.61678135,"energy_per_atom":-8.7185632125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-364.38078135,"band_gap":1.6069000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034214,"is_theoretical":false,"updated_at":"2021-11-28T01:37:14.542000Z","spacegroup":14},{"id":"mp-28432","created_at":"2022-09-04T14:45:54.940483Z","structure_string":"Tl6 Cd4 I14\n1.0\n4.590588 0.000000 0.000000\n0.000000 14.345477 0.000000\n0.000000 0.000000 15.452172\nTl Cd I\n6 4 14\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.605056 0.365611 Tl\n0.000000 0.394944 0.634389 Tl\n0.000000 0.105056 0.134389 Tl\n0.000000 0.894944 0.865611 Tl\n0.500000 0.247030 0.885951 Cd\n0.500000 0.752970 0.114049 Cd\n0.500000 0.252970 0.385951 Cd\n0.500000 0.747030 0.614049 Cd\n0.000000 0.340178 0.309046 I\n0.000000 0.659822 0.690954 I\n0.000000 0.159822 0.809046 I\n0.000000 0.840178 0.190954 I\n0.500000 0.500000 0.500000 I\n0.500000 0.000000 0.000000 I\n0.500000 0.705276 0.938296 I\n0.500000 0.294724 0.061704 I\n0.500000 0.205276 0.561704 I\n0.500000 0.794724 0.438296 I\n0.500000 0.933321 0.681985 I\n0.500000 0.066679 0.318015 I\n0.500000 0.433321 0.818015 I\n0.500000 0.566679 0.181985 I\n","nsites":24,"nelements":3,"elements":["Tl","Cd","I"],"chemical_system":"Cd-I-Tl","density":5.63408405462417,"density_atomic":0.023585136682051894,"volume":1017.5900323810213,"volume_molar":25.533626712381118,"formula_full":"Tl6 Cd4 I14","formula_reduced":"Tl3Cd2I7","formula_anonymous":"A2B3C7","energy":-59.73966015,"energy_per_atom":-2.48915250625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-54.43366015000001,"band_gap":1.8626000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034122,"is_theoretical":false,"updated_at":"2021-11-28T01:37:11.753000Z","spacegroup":55},{"id":"mp-705059","created_at":"2022-09-04T14:45:57.145420Z","structure_string":"Tl2 Ni8 P6 O24\n1.0\n3.161560 -8.161762 0.000000\n3.161560 8.161762 0.000000\n0.000000 0.000000 9.768354\nTl Ni P O\n2 8 6 24\ndirect\n0.973799 0.026201 0.464680 Tl\n0.026201 0.973799 0.964680 Tl\n0.046975 0.453861 0.998144 Ni\n0.953025 0.546139 0.498144 Ni\n0.621781 0.378219 0.197556 Ni\n0.378219 0.621781 0.697556 Ni\n0.453861 0.046975 0.498144 Ni\n0.546139 0.953025 0.998144 Ni\n0.379874 0.620126 0.233495 Ni\n0.620126 0.379874 0.733495 Ni\n0.533829 0.466171 0.487387 P\n0.179811 0.820189 0.211665 P\n0.820189 0.179811 0.711665 P\n0.200377 0.799623 0.786183 P\n0.466171 0.533829 0.987387 P\n0.799623 0.200377 0.286183 P\n0.470789 0.529211 0.829489 O\n0.225186 0.393496 0.052575 O\n0.774814 0.606504 0.552575 O\n0.731991 0.268009 0.635930 O\n0.554999 0.445001 0.031713 O\n0.219152 0.780848 0.628568 O\n0.938463 0.668672 0.165316 O\n0.331328 0.061537 0.165316 O\n0.606504 0.774814 0.052575 O\n0.668672 0.938463 0.665316 O\n0.445001 0.554999 0.531713 O\n0.634604 0.951730 0.330966 O\n0.951730 0.634604 0.830966 O\n0.061537 0.331328 0.665316 O\n0.365396 0.048270 0.830966 O\n0.288937 0.711063 0.859186 O\n0.711063 0.288937 0.359186 O\n0.393496 0.225186 0.552575 O\n0.193627 0.806373 0.369926 O\n0.529211 0.470789 0.329489 O\n0.806373 0.193627 0.869926 O\n0.048270 0.365396 0.330966 O\n0.268009 0.731991 0.135930 O\n0.780848 0.219152 0.128568 O\n","nsites":40,"nelements":4,"elements":["Tl","Ni","P","O"],"chemical_system":"Ni-O-P-Tl","density":4.770056227002748,"density_atomic":0.07934567355265396,"volume":504.1232648111042,"volume_molar":7.589753152708061,"formula_full":"Tl2 Ni8 P6 O24","formula_reduced":"TlNi4(PO4)3","formula_anonymous":"AB3C4D12","energy":-283.9322449,"energy_per_atom":-7.0983061225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-247.1162449,"band_gap":2.4552000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9999074,"is_theoretical":false,"updated_at":"2021-11-28T01:37:13.966000Z","spacegroup":36},{"id":"mp-28296","created_at":"2022-09-04T14:45:55.007968Z","structure_string":"Ba24 Ga8 Sb24\n1.0\n7.241805 0.000000 0.000000\n0.000000 14.291894 0.000000\n0.000000 0.000000 21.455997\nBa Ga Sb\n24 8 24\ndirect\n0.823102 0.984179 0.750000 Ba\n0.323102 0.515821 0.250000 Ba\n0.676898 0.484179 0.750000 Ba\n0.176898 0.015821 0.250000 Ba\n0.199994 0.264781 0.750000 Ba\n0.699994 0.235219 0.250000 Ba\n0.300006 0.764781 0.750000 Ba\n0.800006 0.735219 0.250000 Ba\n0.195801 0.738048 0.076363 Ba\n0.695801 0.761952 0.923637 Ba\n0.304199 0.238048 0.423637 Ba\n0.804199 0.261952 0.576363 Ba\n0.804199 0.261952 0.923637 Ba\n0.304199 0.238048 0.076363 Ba\n0.695801 0.761952 0.576363 Ba\n0.195801 0.738048 0.423637 Ba\n0.769748 0.008905 0.076438 Ba\n0.269748 0.491095 0.923562 Ba\n0.730252 0.508905 0.423562 Ba\n0.230252 0.991095 0.576438 Ba\n0.230252 0.991095 0.923562 Ba\n0.730252 0.508905 0.076438 Ba\n0.269748 0.491095 0.576438 Ba\n0.769748 0.008905 0.423562 Ba\n0.515406 0.126594 0.836720 Ga\n0.015406 0.373406 0.163280 Ga\n0.484594 0.873406 0.336720 Ga\n0.515406 0.126594 0.663280 Ga\n0.015406 0.373406 0.336720 Ga\n0.984594 0.626594 0.836720 Ga\n0.484594 0.873406 0.163280 Ga\n0.984594 0.626594 0.663280 Ga\n0.800533 0.258077 0.089644 Sb\n0.268466 0.987990 0.410457 Sb\n0.731534 0.012010 0.910457 Sb\n0.231534 0.487990 0.089543 Sb\n0.231534 0.487990 0.410457 Sb\n0.731534 0.012010 0.589543 Sb\n0.268466 0.987990 0.089543 Sb\n0.768466 0.512010 0.589543 Sb\n0.319872 0.018642 0.750000 Sb\n0.819872 0.481358 0.250000 Sb\n0.180128 0.518642 0.750000 Sb\n0.680128 0.981358 0.250000 Sb\n0.709094 0.232646 0.750000 Sb\n0.209094 0.267354 0.250000 Sb\n0.790906 0.732646 0.750000 Sb\n0.290906 0.767354 0.250000 Sb\n0.300533 0.241923 0.910356 Sb\n0.699467 0.758077 0.410356 Sb\n0.199467 0.741923 0.589644 Sb\n0.199467 0.741923 0.910356 Sb\n0.800533 0.258077 0.410356 Sb\n0.300533 0.241923 0.589644 Sb\n0.768466 0.512010 0.910457 Sb\n0.699467 0.758077 0.089644 Sb\n","nsites":56,"nelements":3,"elements":["Ba","Ga","Sb"],"chemical_system":"Ba-Ga-Sb","density":5.066744189811862,"density_atomic":0.02521753976645674,"volume":2220.676581404215,"volume_molar":23.880762420806754,"formula_full":"Ba24 Ga8 Sb24","formula_reduced":"Ba3GaSb3","formula_anonymous":"AB3C3","energy":-224.64400564,"energy_per_atom":-4.011500100714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-220.03600564,"band_gap":0.2438000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1105402,"is_theoretical":false,"updated_at":"2021-11-28T01:37:13.926000Z","spacegroup":62},{"id":"mp-1095043","created_at":"2022-09-04T14:45:57.261707Z","structure_string":"Sc3 Os1 C4\n1.0\n-1.670808 2.249706 6.206858\n1.670808 -2.249706 6.206858\n1.670808 2.249706 -6.206858\nSc Os C\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Sc\n0.809222 0.309222 0.500000 Sc\n0.190778 0.690778 0.500000 Sc\n0.000000 0.000000 0.000000 Os\n0.211678 0.872249 0.339430 C\n0.788322 0.127751 0.660570 C\n0.467181 0.127751 0.339430 C\n0.532819 0.872249 0.660570 C\n","nsites":8,"nelements":3,"elements":["Sc","Os","C"],"chemical_system":"C-Os-Sc","density":6.639531180894549,"density_atomic":0.08572468013086348,"volume":93.32201634100653,"volume_molar":7.024978980157019,"formula_full":"Sc3 Os1 C4","formula_reduced":"Sc3OsC4","formula_anonymous":"AB3C4","energy":-70.61177378,"energy_per_atom":-8.8264717225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.61177378,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003214,"is_theoretical":false,"updated_at":"2021-11-28T01:37:11.538000Z","spacegroup":71},{"id":"mp-1102039","created_at":"2022-09-04T14:45:58.518846Z","structure_string":"Ce2 In8 Ni2\n1.0\n2.255514 -8.426990 0.000000\n2.255514 8.426990 0.000000\n0.000000 0.000000 7.192540\nCe In Ni\n2 8 2\ndirect\n0.882814 0.117186 0.750000 Ce\n0.117186 0.882814 0.250000 Ce\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.073867 0.926133 0.750000 In\n0.926133 0.073867 0.250000 In\n0.688004 0.311996 0.953965 In\n0.311996 0.688004 0.046035 In\n0.688004 0.311996 0.546035 In\n0.311996 0.688004 0.453965 In\n0.225365 0.774635 0.750000 Ni\n0.774635 0.225365 0.250000 Ni\n","nsites":12,"nelements":3,"elements":["Ce","In","Ni"],"chemical_system":"Ce-In-Ni","density":7.993342499426261,"density_atomic":0.04388852232359428,"volume":273.4200051558549,"volume_molar":13.721447980404031,"formula_full":"Ce2 In8 Ni2","formula_reduced":"CeIn4Ni","formula_anonymous":"ABC4","energy":-49.24449010000001,"energy_per_atom":-4.103707508333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.24449010000001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.5832887,"is_theoretical":false,"updated_at":"2021-11-28T01:37:10.379000Z","spacegroup":63},{"id":"mp-1292002","created_at":"2022-09-04T14:46:00.365287Z","structure_string":"Co4 H8 O8\n1.0\n-1.601880 2.792805 0.014471\n-4.804978 -2.786861 -0.010296\n1.577997 2.833965 9.508780\nCo H O\n4 8 8\ndirect\n0.189159 0.750262 0.499781 Co\n0.939418 0.000461 0.000255 Co\n0.689487 0.250026 0.500192 Co\n0.439624 0.499709 0.999824 Co\n0.291288 0.313474 0.288222 H\n0.032527 0.564385 0.787884 H\n0.798262 0.817586 0.287441 H\n0.535642 0.061754 0.788115 H\n0.834670 0.437707 0.212028 H\n0.569224 0.683834 0.712389 H\n0.335114 0.935159 0.212078 H\n0.078856 0.184891 0.711893 H\n0.241650 0.365080 0.390735 O\n0.991292 0.614019 0.890276 O\n0.750563 0.864952 0.389891 O\n0.489931 0.113646 0.890535 O\n0.886170 0.386266 0.109559 O\n0.626934 0.635864 0.609900 O\n0.388330 0.886123 0.109602 O\n0.136067 0.134800 0.609400 O\n","nsites":20,"nelements":3,"elements":["Co","H","O"],"chemical_system":"Co-H-O","density":3.6353445123423973,"density_atomic":0.11776792299977311,"volume":169.8255305057773,"volume_molar":5.113566246737324,"formula_full":"Co4 H8 O8","formula_reduced":"Co(HO)2","formula_anonymous":"AB2C2","energy":-120.07355637,"energy_per_atom":-6.0036778185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.02555637,"band_gap":2.3933,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.0000545,"is_theoretical":false,"updated_at":"2021-11-28T01:37:21.098000Z","spacegroup":164},{"id":"mp-2496","created_at":"2022-09-04T14:45:54.364327Z","structure_string":"Cs8 Sn46\n1.0\n12.732213 0.000000 0.000000\n0.000000 12.732213 0.000000\n0.000000 0.000000 12.732213\nCs Sn\n8 46\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.381725 0.192831 Sn\n0.500000 0.618275 0.807169 Sn\n0.381725 0.192831 0.500000 Sn\n0.618275 0.192831 0.500000 Sn\n0.192831 0.500000 0.381725 Sn\n0.807169 0.500000 0.381725 Sn\n0.000000 0.692831 0.118275 Sn\n0.000000 0.307169 0.881725 Sn\n0.250000 0.000000 0.500000 Sn\n0.750000 0.000000 0.500000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.500000 0.750000 0.000000 Sn\n0.500000 0.250000 0.000000 Sn\n0.184188 0.184188 0.184188 Sn\n0.684188 0.315812 0.684188 Sn\n0.684188 0.684188 0.315812 Sn\n0.315812 0.684188 0.684188 Sn\n0.815812 0.815812 0.184188 Sn\n0.184188 0.815812 0.815812 Sn\n0.815812 0.184188 0.815812 Sn\n0.315812 0.315812 0.315812 Sn\n0.815812 0.815812 0.815812 Sn\n0.315812 0.684188 0.315812 Sn\n0.315812 0.315812 0.684188 Sn\n0.684188 0.315812 0.315812 Sn\n0.184188 0.184188 0.815812 Sn\n0.815812 0.184188 0.184188 Sn\n0.184188 0.815812 0.184188 Sn\n0.684188 0.684188 0.684188 Sn\n0.000000 0.307169 0.118275 Sn\n0.500000 0.381725 0.807169 Sn\n0.500000 0.618275 0.192831 Sn\n0.618275 0.807169 0.500000 Sn\n0.381725 0.807169 0.500000 Sn\n0.192831 0.500000 0.618275 Sn\n0.807169 0.500000 0.618275 Sn\n0.118275 0.000000 0.307169 Sn\n0.307169 0.118275 0.000000 Sn\n0.692831 0.881725 0.000000 Sn\n0.118275 0.000000 0.692831 Sn\n0.692831 0.118275 0.000000 Sn\n0.881725 0.000000 0.307169 Sn\n0.881725 0.000000 0.692831 Sn\n0.307169 0.881725 0.000000 Sn\n0.000000 0.692831 0.881725 Sn\n","nsites":54,"nelements":2,"elements":["Cs","Sn"],"chemical_system":"Cs-Sn","density":5.248617780200224,"density_atomic":0.02616267061755112,"volume":2064.00947324446,"volume_molar":23.018065884910353,"formula_full":"Cs8 Sn46","formula_reduced":"Cs4Sn23","formula_anonymous":"A4B23","energy":-200.59381062,"energy_per_atom":-3.7147001966666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.59381062,"band_gap":0.1137999999999994,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2440653,"is_theoretical":false,"updated_at":"2021-11-28T01:37:14.561000Z","spacegroup":223},{"id":"mp-657","created_at":"2022-09-04T14:45:55.141726Z","structure_string":"Yb2 Zn4\n1.0\n-2.275264 3.619197 3.753917\n2.275264 -3.619197 3.753917\n2.275264 3.619197 -3.753917\nYb Zn\n2 4\ndirect\n0.700544 0.450544 0.250000 Yb\n0.299456 0.549456 0.750000 Yb\n0.724223 0.164179 0.560044 Zn\n0.275777 0.835821 0.439956 Zn\n0.104135 0.164179 0.939956 Zn\n0.895865 0.835821 0.060044 Zn\n","nsites":6,"nelements":2,"elements":["Yb","Zn"],"chemical_system":"Yb-Zn","density":8.161332883473122,"density_atomic":0.04852466819745725,"volume":123.64844980669866,"volume_molar":12.410472824862236,"formula_full":"Yb2 Zn4","formula_reduced":"YbZn2","formula_anonymous":"AB2","energy":-10.25902932,"energy_per_atom":-1.70983822,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.25902932,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.76e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:13.707000Z","spacegroup":74},{"id":"mp-18073","created_at":"2022-09-04T14:45:55.146821Z","structure_string":"K14 Ta2 As8\n1.0\n8.418749 0.000000 0.000000\n0.000000 9.248586 0.000000\n0.000000 0.000000 10.371178\nK Ta As\n14 2 8\ndirect\n0.709479 0.833554 0.717199 K\n0.209479 0.166446 0.782801 K\n0.209479 0.166446 0.217199 K\n0.709479 0.833554 0.282801 K\n0.872002 0.465888 0.711630 K\n0.372002 0.534112 0.788370 K\n0.372002 0.534112 0.211630 K\n0.872002 0.465888 0.288370 K\n0.161832 0.661409 0.500000 K\n0.661832 0.338591 0.000000 K\n0.877621 0.034320 0.000000 K\n0.377621 0.965680 0.500000 K\n0.390599 0.891705 0.000000 K\n0.890599 0.108295 0.500000 K\n0.998713 0.673119 0.000000 Ta\n0.498713 0.326881 0.500000 Ta\n0.701075 0.682091 0.000000 As\n0.201075 0.317909 0.500000 As\n0.093822 0.806206 0.798539 As\n0.593822 0.193794 0.701461 As\n0.593822 0.193794 0.298539 As\n0.093822 0.806206 0.201461 As\n0.577905 0.590240 0.500000 As\n0.077905 0.409760 0.000000 As\n","nsites":24,"nelements":3,"elements":["K","Ta","As"],"chemical_system":"As-K-Ta","density":3.1023093177425123,"density_atomic":0.029720783411932593,"volume":807.5157261959738,"volume_molar":20.26238903777406,"formula_full":"K14 Ta2 As8","formula_reduced":"K7TaAs4","formula_anonymous":"AB4C7","energy":-87.62020817,"energy_per_atom":-3.6508420070833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.62020817,"band_gap":1.0407000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006692,"is_theoretical":false,"updated_at":"2021-11-28T01:37:09.167000Z","spacegroup":31},{"id":"mp-634945","created_at":"2022-09-04T14:45:57.651142Z","structure_string":"Eu2 H6 Ru1\n1.0\n0.000000 3.733664 3.733664\n3.733664 0.000000 3.733664\n3.733664 3.733664 0.000000\nEu H Ru\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.768873 0.768873 0.231127 H\n0.231127 0.768873 0.231127 H\n0.768873 0.231127 0.231127 H\n0.231127 0.231127 0.768873 H\n0.768873 0.231127 0.768873 H\n0.231127 0.768873 0.768873 H\n0.000000 0.000000 0.000000 Ru\n","nsites":9,"nelements":3,"elements":["Eu","H","Ru"],"chemical_system":"Eu-H-Ru","density":6.556973836758685,"density_atomic":0.08645832486246428,"volume":104.09639574115012,"volume_molar":6.965368308465228,"formula_full":"Eu2 H6 Ru1","formula_reduced":"Eu2H6Ru","formula_anonymous":"AB2C6","energy":-56.39251305,"energy_per_atom":-6.265834783333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-55.31851305,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0004147,"is_theoretical":false,"updated_at":"2021-11-28T01:37:11.405000Z","spacegroup":225}]}