{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12149","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12147","results":[{"id":"mp-15437","created_at":"2022-09-04T14:44:15.351118Z","structure_string":"Mg4 P16 O44\n1.0\n22.568486 0.000000 0.000000\n0.000000 5.473107 0.000000\n0.000000 2.746246 7.060021\nMg P O\n4 16 44\ndirect\n0.614669 0.001545 0.635091 Mg\n0.114669 0.998455 0.864909 Mg\n0.385331 0.998455 0.364909 Mg\n0.885331 0.001545 0.135091 Mg\n0.071331 0.685030 0.305912 P\n0.571331 0.314970 0.194088 P\n0.928669 0.314970 0.694088 P\n0.428669 0.685030 0.805912 P\n0.195044 0.403681 0.027614 P\n0.695044 0.596319 0.472386 P\n0.804956 0.596319 0.972386 P\n0.304956 0.403681 0.527614 P\n0.962855 0.401530 0.299926 P\n0.462855 0.598470 0.200074 P\n0.037145 0.598470 0.700074 P\n0.537145 0.401530 0.799926 P\n0.320696 0.325236 0.941043 P\n0.820696 0.674764 0.558957 P\n0.679304 0.674764 0.058957 P\n0.179304 0.325236 0.441043 P\n0.335417 0.659197 0.476407 O\n0.835417 0.340803 0.023593 O\n0.664583 0.340803 0.523593 O\n0.164583 0.659197 0.976407 O\n0.549040 0.216375 0.702916 O\n0.049040 0.783625 0.797084 O\n0.450960 0.783625 0.297084 O\n0.950960 0.216375 0.202916 O\n0.565501 0.662265 0.751642 O\n0.065501 0.337735 0.748358 O\n0.434499 0.337735 0.248358 O\n0.934499 0.662265 0.251642 O\n0.320375 0.200021 0.449351 O\n0.820375 0.799979 0.050649 O\n0.679625 0.799979 0.550649 O\n0.179625 0.200021 0.949351 O\n0.305190 0.259003 0.760822 O\n0.953430 0.235153 0.528534 O\n0.546570 0.235153 0.028534 O\n0.046570 0.764847 0.471466 O\n0.464432 0.438110 0.801130 O\n0.964432 0.561890 0.698870 O\n0.535568 0.561890 0.198870 O\n0.035568 0.438110 0.301130 O\n0.194810 0.259003 0.260822 O\n0.694810 0.740997 0.239178 O\n0.805190 0.740997 0.739178 O\n0.265930 0.468648 0.990455 O\n0.425787 0.912973 0.628390 O\n0.925787 0.087027 0.871610 O\n0.574213 0.087027 0.371610 O\n0.074213 0.912973 0.128390 O\n0.364517 0.568857 0.875026 O\n0.864517 0.431143 0.624974 O\n0.635483 0.431143 0.124974 O\n0.135483 0.568857 0.375026 O\n0.342901 0.092503 0.096253 O\n0.842901 0.907497 0.403747 O\n0.657099 0.907497 0.903747 O\n0.157099 0.092503 0.596253 O\n0.234070 0.468648 0.490455 O\n0.734070 0.531352 0.009545 O\n0.765930 0.531352 0.509545 O\n0.453430 0.764847 0.971466 O\n","nsites":64,"nelements":3,"elements":["Mg","P","O"],"chemical_system":"Mg-O-P","density":2.4692835606715673,"density_atomic":0.07339012321486306,"volume":872.0519491788868,"volume_molar":8.20565560623066,"formula_full":"Mg4 P16 O44","formula_reduced":"MgP4O11","formula_anonymous":"AB4C11","energy":-483.51387666,"energy_per_atom":-7.5549043228125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-453.28587666,"band_gap":4.9184,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.21e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:29.961000Z","spacegroup":14},{"id":"mp-29687","created_at":"2022-09-04T14:44:14.682711Z","structure_string":"K2 C120\n1.0\n9.128650 0.000000 0.000000\n0.000000 10.067028 0.000000\n0.000000 0.000000 14.464744\nK C\n2 120\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.420615 0.157986 0.467046 C\n0.420615 0.842014 0.532954 C\n0.587472 0.939417 0.964141 C\n0.587472 0.060583 0.035859 C\n0.912528 0.439417 0.535859 C\n0.912528 0.560583 0.464141 C\n0.412528 0.060583 0.035859 C\n0.412528 0.939417 0.964141 C\n0.087472 0.560583 0.464141 C\n0.087472 0.439417 0.535859 C\n0.665838 0.965935 0.873136 C\n0.665838 0.034065 0.126864 C\n0.834162 0.465935 0.626864 C\n0.834162 0.534065 0.373136 C\n0.334162 0.034065 0.126864 C\n0.334162 0.965935 0.873136 C\n0.165838 0.534065 0.373136 C\n0.165838 0.465935 0.626864 C\n0.665071 0.813987 0.997035 C\n0.665071 0.186013 0.002965 C\n0.834929 0.313987 0.502965 C\n0.834929 0.686013 0.497035 C\n0.334929 0.186013 0.002965 C\n0.334929 0.813987 0.997035 C\n0.165071 0.686013 0.497035 C\n0.165071 0.313987 0.502965 C\n0.923071 0.221374 0.818577 C\n0.923071 0.778626 0.181423 C\n0.576929 0.721374 0.681423 C\n0.576929 0.278626 0.318577 C\n0.076929 0.778626 0.181423 C\n0.076929 0.221374 0.818577 C\n0.423071 0.278626 0.318577 C\n0.423071 0.721374 0.681423 C\n0.000000 0.780895 0.806986 C\n0.000000 0.219105 0.193014 C\n0.500000 0.280895 0.693014 C\n0.500000 0.719105 0.306986 C\n0.000000 0.689824 0.880435 C\n0.000000 0.310176 0.119565 C\n0.500000 0.189824 0.619565 C\n0.500000 0.810176 0.380435 C\n0.871960 0.861767 0.788802 C\n0.871960 0.138233 0.211198 C\n0.628040 0.361767 0.711198 C\n0.628040 0.638233 0.288802 C\n0.128040 0.138233 0.211198 C\n0.128040 0.861767 0.788802 C\n0.371960 0.638233 0.288802 C\n0.371960 0.361767 0.711198 C\n0.871903 0.677499 0.938972 C\n0.871903 0.322501 0.061028 C\n0.628097 0.177499 0.561028 C\n0.628097 0.822501 0.438972 C\n0.128097 0.322501 0.061028 C\n0.128097 0.677499 0.938972 C\n0.371903 0.822501 0.438972 C\n0.371903 0.177499 0.561028 C\n0.843463 0.104320 0.789459 C\n0.843463 0.895680 0.210541 C\n0.656537 0.604320 0.710541 C\n0.656537 0.395680 0.289459 C\n0.156537 0.895680 0.210541 C\n0.156537 0.104320 0.789459 C\n0.343463 0.395680 0.289459 C\n0.343463 0.604320 0.710541 C\n0.843628 0.718246 0.105791 C\n0.843628 0.281754 0.894209 C\n0.656372 0.218246 0.394209 C\n0.656372 0.781754 0.605791 C\n0.156372 0.281754 0.894209 C\n0.156372 0.718246 0.105791 C\n0.343628 0.781754 0.605791 C\n0.343628 0.218246 0.394209 C\n0.714117 0.091143 0.846588 C\n0.714117 0.908857 0.153412 C\n0.785883 0.591143 0.653412 C\n0.785883 0.408857 0.346588 C\n0.285883 0.908857 0.153412 C\n0.285883 0.091143 0.846588 C\n0.214117 0.408857 0.346588 C\n0.214117 0.591143 0.653412 C\n0.714146 0.797205 0.087542 C\n0.714146 0.202795 0.912458 C\n0.785854 0.297205 0.412458 C\n0.785854 0.702795 0.587542 C\n0.285854 0.202795 0.912458 C\n0.285854 0.797205 0.087542 C\n0.214146 0.702795 0.587542 C\n0.214146 0.297205 0.412458 C\n0.747879 0.851064 0.846010 C\n0.747879 0.148936 0.153990 C\n0.752121 0.351064 0.653990 C\n0.752121 0.648936 0.346010 C\n0.252121 0.148936 0.153990 C\n0.252121 0.851064 0.846010 C\n0.247879 0.648936 0.346010 C\n0.247879 0.351064 0.653990 C\n0.747705 0.757342 0.922318 C\n0.747705 0.242658 0.077682 C\n0.752295 0.257342 0.577682 C\n0.752295 0.742658 0.422318 C\n0.252295 0.242658 0.077682 C\n0.252295 0.757342 0.922318 C\n0.247705 0.742658 0.422318 C\n0.247705 0.257342 0.577682 C\n0.920327 0.991331 0.759290 C\n0.920327 0.008669 0.240710 C\n0.579673 0.491331 0.740710 C\n0.579673 0.508669 0.259290 C\n0.079673 0.008669 0.240710 C\n0.079673 0.991331 0.759290 C\n0.420327 0.508669 0.259290 C\n0.420327 0.491331 0.740710 C\n0.920615 0.657986 0.032954 C\n0.920615 0.342014 0.967046 C\n0.579385 0.157986 0.467046 C\n0.579385 0.842014 0.532954 C\n0.079385 0.342014 0.967046 C\n0.079385 0.657986 0.032954 C\n","nsites":122,"nelements":2,"elements":["K","C"],"chemical_system":"C-K","density":1.898128772886782,"density_atomic":0.09177856143049291,"volume":1329.286470592534,"volume_molar":6.561598554321181,"formula_full":"K2 C120","formula_reduced":"KC60","formula_anonymous":"AB60","energy":-1065.94199384,"energy_per_atom":-8.737229457704917,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1065.94199384,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0049003,"is_theoretical":false,"updated_at":"2021-11-28T01:36:26.811000Z","spacegroup":58},{"id":"mp-19461","created_at":"2022-09-04T14:44:06.833914Z","structure_string":"Na10 Nd2 W8 O32\n1.0\n-5.893319 5.893319 5.775621\n5.893319 -5.893319 5.775621\n5.893319 5.893319 -5.775621\nNa Nd W O\n10 2 8 32\ndirect\n0.237998 0.653881 0.826053 Na\n0.661945 0.987998 0.084117 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588055 0.762002 0.415883 Na\n0.012002 0.096119 0.673947 Na\n0.422172 0.338055 0.326053 Na\n0.346119 0.172172 0.584117 Na\n0.903881 0.577828 0.915883 Na\n0.827828 0.411945 0.173947 Na\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.889120 0.667241 0.587035 W\n0.917241 0.830207 0.278121 W\n0.552085 0.639120 0.721879 W\n0.080207 0.302085 0.412965 W\n0.360880 0.082759 0.912965 W\n0.332759 0.919793 0.221879 W\n0.697915 0.110880 0.778121 W\n0.169793 0.447915 0.087035 W\n0.380978 0.502367 0.176169 O\n0.752367 0.076198 0.621389 O\n0.454809 0.130978 0.378611 O\n0.326198 0.204809 0.823831 O\n0.869022 0.247633 0.323831 O\n0.497633 0.673802 0.878611 O\n0.795191 0.619022 0.121389 O\n0.923802 0.545191 0.676169 O\n0.103253 0.504959 0.235471 O\n0.754959 0.019487 0.901706 O\n0.117782 0.853253 0.098294 O\n0.269487 0.867782 0.764529 O\n0.146747 0.245041 0.264529 O\n0.495041 0.730513 0.598294 O\n0.132218 0.896747 0.401706 O\n0.980513 0.882218 0.735471 O\n0.142837 0.542764 0.966153 O\n0.792764 0.326612 0.899928 O\n0.426684 0.892837 0.100072 O\n0.576612 0.176684 0.033847 O\n0.966954 0.643228 0.446282 O\n0.893228 0.946946 0.176275 O\n0.770671 0.716954 0.823725 O\n0.196946 0.520671 0.553718 O\n0.283046 0.106772 0.053718 O\n0.356772 0.803054 0.323725 O\n0.479329 0.033046 0.676275 O\n0.053054 0.229329 0.946282 O\n0.673388 0.573316 0.466153 O\n0.823316 0.857163 0.399928 O\n0.457236 0.423388 0.600072 O\n0.107163 0.207236 0.533847 O\n","nsites":52,"nelements":4,"elements":["Na","Nd","W","O"],"chemical_system":"Na-Nd-O-W","density":5.176050873041114,"density_atomic":0.06480742502583388,"volume":802.3771964288272,"volume_molar":9.292362345208781,"formula_full":"Na10 Nd2 W8 O32","formula_reduced":"Na5Nd(WO4)4","formula_anonymous":"AB4C5D16","energy":-409.5492489,"energy_per_atom":-7.875947094230769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-352.0612489,"band_gap":4.7864,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013305,"is_theoretical":false,"updated_at":"2021-11-28T01:36:32.370000Z","spacegroup":88},{"id":"mp-1198415","created_at":"2022-09-04T14:44:15.161673Z","structure_string":"Cs8 B18 Se18\n1.0\n11.031333 0.000000 0.000000\n-3.886582 10.454102 0.000000\n-2.578167 -1.564431 11.089810\nCs B Se\n8 18 18\ndirect\n0.645600 0.005961 0.373305 Cs\n0.354400 0.994039 0.626695 Cs\n0.611868 0.367909 0.130702 Cs\n0.388132 0.632091 0.869298 Cs\n0.753395 0.627887 0.473010 Cs\n0.246605 0.372113 0.526990 Cs\n0.826238 0.382347 0.748201 Cs\n0.173762 0.617653 0.251799 Cs\n0.122560 0.134487 0.082091 B\n0.877440 0.865513 0.917909 B\n0.114390 0.978774 0.115740 B\n0.885610 0.021226 0.884260 B\n0.154662 0.031508 0.980607 B\n0.845338 0.968492 0.019393 B\n0.059178 0.125262 0.923506 B\n0.940822 0.874738 0.076494 B\n0.956878 0.129737 0.023576 B\n0.043122 0.870263 0.976424 B\n0.990791 0.038410 0.140322 B\n0.009209 0.961590 0.859678 B\n0.349723 0.176984 0.298850 B\n0.650277 0.823016 0.701150 B\n0.322012 0.229997 0.859014 B\n0.677988 0.770003 0.140986 B\n0.927809 0.249519 0.251626 B\n0.072191 0.750481 0.748374 B\n0.274883 0.282334 0.192919 Se\n0.725117 0.717666 0.807081 Se\n0.261903 0.985194 0.259272 Se\n0.738097 0.014806 0.740728 Se\n0.335273 0.084593 0.945628 Se\n0.664727 0.915407 0.054372 Se\n0.154060 0.266252 0.836292 Se\n0.845940 0.733748 0.163708 Se\n0.911803 0.279515 0.079519 Se\n0.088197 0.720485 0.920481 Se\n0.974867 0.100872 0.301275 Se\n0.025133 0.899128 0.698725 Se\n0.502802 0.256035 0.434048 Se\n0.497198 0.743965 0.565952 Se\n0.467236 0.334888 0.798545 Se\n0.532764 0.665112 0.201455 Se\n0.903696 0.363263 0.367291 Se\n0.096304 0.636737 0.632709 Se\n","nsites":44,"nelements":3,"elements":["Cs","B","Se"],"chemical_system":"B-Cs-Se","density":3.4785855802334265,"density_atomic":0.0344043884952229,"volume":1278.906614082371,"volume_molar":17.503990111134176,"formula_full":"Cs8 B18 Se18","formula_reduced":"Cs4(BSe)9","formula_anonymous":"A4B9C9","energy":-225.31894573,"energy_per_atom":-5.120885130227273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-216.82294573,"band_gap":2.5433,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012139,"is_theoretical":false,"updated_at":"2021-11-28T01:36:35.928000Z","spacegroup":2},{"id":"mp-1204045","created_at":"2022-09-04T14:44:10.616978Z","structure_string":"U4 Fe30 Ge4\n1.0\n0.000000 0.000000 -8.539946\n-4.165918 -7.238961 0.000000\n-4.165918 7.238961 0.000000\nU Fe Ge\n4 30 4\ndirect\n0.750000 0.999908 0.000092 U\n0.250000 0.000092 0.999908 U\n0.250000 0.666728 0.333272 U\n0.750000 0.333272 0.666728 U\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.668051 0.021627 Fe\n0.750000 0.353260 0.331878 Fe\n0.750000 0.978866 0.646719 Fe\n0.750000 0.353281 0.021134 Fe\n0.750000 0.978373 0.331949 Fe\n0.750000 0.668122 0.646740 Fe\n0.250000 0.331949 0.978373 Fe\n0.250000 0.646740 0.668122 Fe\n0.250000 0.021134 0.353281 Fe\n0.250000 0.646719 0.978866 Fe\n0.250000 0.021627 0.668051 Fe\n0.250000 0.331878 0.353260 Fe\n0.490127 0.835962 0.671727 Fe\n0.490093 0.835751 0.164249 Fe\n0.490127 0.328273 0.164038 Fe\n0.509873 0.164038 0.328273 Fe\n0.509907 0.164249 0.835751 Fe\n0.509873 0.671727 0.835962 Fe\n0.990127 0.164038 0.328273 Fe\n0.990093 0.164249 0.835751 Fe\n0.990127 0.671727 0.835962 Fe\n0.009873 0.835962 0.671727 Fe\n0.009907 0.835751 0.164249 Fe\n0.009873 0.328273 0.164038 Fe\n0.599811 0.666692 0.333308 Ge\n0.400189 0.333308 0.666692 Ge\n0.099811 0.333308 0.666692 Ge\n0.900189 0.666692 0.333308 Ge\n","nsites":38,"nelements":3,"elements":["U","Fe","Ge"],"chemical_system":"Fe-Ge-U","density":9.407324537683982,"density_atomic":0.07377539140812626,"volume":515.0769013177252,"volume_molar":8.162804215684133,"formula_full":"U4 Fe30 Ge4","formula_reduced":"U2Fe15Ge2","formula_anonymous":"A2B2C15","energy":-318.07077689,"energy_per_atom":-8.37028360236842,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-318.07077689,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":54.9920457,"is_theoretical":false,"updated_at":"2021-11-28T01:36:27.110000Z","spacegroup":194},{"id":"mp-20572","created_at":"2022-09-04T14:44:14.697097Z","structure_string":"Na1 V1 F3\n1.0\n4.167837 0.000000 0.000000\n0.000000 4.167837 0.000000\n0.000000 0.000000 4.167837\nNa V F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n","nsites":5,"nelements":3,"elements":["Na","V","F"],"chemical_system":"F-Na-V","density":3.0029244655703904,"density_atomic":0.06906178942663291,"volume":72.39893494667842,"volume_molar":8.719931542459612,"formula_full":"Na1 V1 F3","formula_reduced":"NaVF3","formula_anonymous":"ABC3","energy":-30.6637348,"energy_per_atom":-6.13274696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.5777348,"band_gap":0.6978,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9999839,"is_theoretical":false,"updated_at":"2021-11-28T01:36:27.945000Z","spacegroup":221},{"id":"mp-19777","created_at":"2022-09-04T14:44:06.409401Z","structure_string":"Yb3 In1 C1\n1.0\n5.063247 0.000000 0.000000\n0.000000 5.063247 0.000000\n0.000000 0.000000 5.063247\nYb In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n","nsites":5,"nelements":3,"elements":["Yb","In","C"],"chemical_system":"C-In-Yb","density":8.263419179438648,"density_atomic":0.03851967925212979,"volume":129.80378074470974,"volume_molar":15.63393277649639,"formula_full":"Yb3 In1 C1","formula_reduced":"Yb3InC","formula_anonymous":"ABC3","energy":-16.52495379,"energy_per_atom":-3.304990758,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-16.52495379,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0283669,"is_theoretical":false,"updated_at":"2021-11-28T01:36:34.126000Z","spacegroup":221},{"id":"mp-27310","created_at":"2022-09-04T14:44:06.521676Z","structure_string":"Na8 Sn6 F20\n1.0\n9.227933 6.171759 0.000000\n-9.227933 6.171759 0.000000\n0.000000 0.157377 5.552925\nNa Sn F\n8 6 20\ndirect\n0.555826 0.097768 0.752605 Na\n0.902232 0.444174 0.747395 Na\n0.444174 0.902232 0.247395 Na\n0.097768 0.555826 0.252605 Na\n0.656905 0.343095 0.250000 Na\n0.343095 0.656905 0.750000 Na\n0.547243 0.452757 0.750000 Na\n0.452757 0.547243 0.250000 Na\n0.663874 0.826747 0.662993 Sn\n0.173253 0.336126 0.837007 Sn\n0.336126 0.173253 0.337007 Sn\n0.826747 0.663874 0.162993 Sn\n0.842194 0.157806 0.250000 Sn\n0.157806 0.842194 0.750000 Sn\n0.203327 0.721236 0.516491 F\n0.278764 0.796673 0.983509 F\n0.796673 0.278764 0.483509 F\n0.721236 0.203327 0.016491 F\n0.097266 0.437293 0.608906 F\n0.562707 0.902734 0.891094 F\n0.902734 0.562707 0.391094 F\n0.437293 0.097266 0.108906 F\n0.346948 0.443394 0.613572 F\n0.556606 0.653052 0.886428 F\n0.653052 0.556606 0.386428 F\n0.443394 0.346948 0.113572 F\n0.009511 0.653560 0.936914 F\n0.346440 0.990489 0.563086 F\n0.504146 0.256753 0.548243 F\n0.743247 0.495854 0.951757 F\n0.495854 0.743247 0.451757 F\n0.256753 0.504146 0.048243 F\n0.653560 0.009511 0.436914 F\n0.990489 0.346440 0.063086 F\n","nsites":34,"nelements":3,"elements":["Na","Sn","F"],"chemical_system":"F-Na-Sn","density":3.3503049591892844,"density_atomic":0.05375436327278481,"volume":632.506794424515,"volume_molar":11.203073375531803,"formula_full":"Na8 Sn6 F20","formula_reduced":"Na4Sn3F10","formula_anonymous":"A3B4C10","energy":-167.31142909000002,"energy_per_atom":-4.920924385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-158.07142909,"band_gap":3.4143,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.83e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:37.644000Z","spacegroup":15},{"id":"mp-556654","created_at":"2022-09-04T14:44:06.564610Z","structure_string":"Si24 O48\n1.0\n5.103020 0.000000 0.000000\n0.000000 14.025240 0.000000\n0.000000 4.800857 16.990132\nSi O\n24 48\ndirect\n0.637454 0.988558 0.305271 Si\n0.800929 0.189405 0.845478 Si\n0.718046 0.307044 0.164989 Si\n0.908193 0.509203 0.697086 Si\n0.300929 0.810595 0.654522 Si\n0.137454 0.011442 0.194729 Si\n0.281954 0.692956 0.835011 Si\n0.091807 0.490797 0.302914 Si\n0.683783 0.730694 0.089662 Si\n0.183783 0.269306 0.410338 Si\n0.591807 0.509203 0.197086 Si\n0.816217 0.730694 0.589662 Si\n0.781954 0.307044 0.664989 Si\n0.294474 0.232576 0.594967 Si\n0.316217 0.269306 0.910338 Si\n0.699071 0.189405 0.345478 Si\n0.705526 0.767424 0.405033 Si\n0.205526 0.232576 0.094967 Si\n0.794474 0.767424 0.905033 Si\n0.862546 0.988558 0.805271 Si\n0.218046 0.692956 0.335011 Si\n0.362546 0.011442 0.694729 Si\n0.199071 0.810595 0.154522 Si\n0.408193 0.490797 0.802914 Si\n0.143763 0.386087 0.367193 O\n0.017165 0.248757 0.634817 O\n0.216845 0.747504 0.743048 O\n0.089556 0.223941 0.865724 O\n0.709642 0.494835 0.771745 O\n0.699348 0.071690 0.351516 O\n0.209642 0.505165 0.728255 O\n0.614784 0.882134 0.370377 O\n0.735744 0.742450 0.499337 O\n0.982267 0.305725 0.113961 O\n0.856237 0.613913 0.632807 O\n0.865325 0.421629 0.654132 O\n0.017733 0.694275 0.886039 O\n0.290358 0.505165 0.228255 O\n0.634675 0.421629 0.154132 O\n0.264256 0.257550 0.500663 O\n0.982835 0.751243 0.365183 O\n0.637657 0.984265 0.741436 O\n0.790358 0.494835 0.271745 O\n0.410444 0.223941 0.365724 O\n0.199348 0.928310 0.148484 O\n0.783155 0.252496 0.256952 O\n0.517733 0.305725 0.613961 O\n0.800652 0.071690 0.851516 O\n0.482267 0.694275 0.386039 O\n0.910444 0.776059 0.134276 O\n0.764256 0.742450 0.999337 O\n0.137657 0.015735 0.758564 O\n0.356237 0.386087 0.867193 O\n0.588037 0.209333 0.907977 O\n0.365325 0.578371 0.845868 O\n0.517165 0.751243 0.865183 O\n0.114784 0.117866 0.129623 O\n0.911963 0.209333 0.407977 O\n0.482835 0.248757 0.134817 O\n0.385216 0.117866 0.629623 O\n0.300652 0.928310 0.648484 O\n0.589556 0.776059 0.634276 O\n0.885216 0.882134 0.870377 O\n0.134675 0.578371 0.345868 O\n0.088037 0.790667 0.592023 O\n0.716845 0.252496 0.756952 O\n0.235744 0.257550 0.000663 O\n0.411963 0.790667 0.092023 O\n0.643763 0.613913 0.132807 O\n0.283155 0.747504 0.243048 O\n0.362343 0.015735 0.258564 O\n0.862343 0.984265 0.241436 O\n","nsites":72,"nelements":2,"elements":["Si","O"],"chemical_system":"O-Si","density":1.9691872717588619,"density_atomic":0.05921042404137367,"volume":1216.0021004019416,"volume_molar":10.17074418482798,"formula_full":"Si24 O48","formula_reduced":"SiO2","formula_anonymous":"AB2","energy":-602.39081508,"energy_per_atom":-8.366539098333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-569.41481508,"band_gap":5.6055,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.6e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:27.636000Z","spacegroup":14},{"id":"mp-571352","created_at":"2022-09-04T14:44:11.302457Z","structure_string":"Tm1 B6\n1.0\n4.080770 0.000000 0.000000\n0.000000 4.080770 0.000000\n0.000000 0.000000 4.080770\nTm B\n1 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.198512 0.500000 0.500000 B\n0.500000 0.801488 0.500000 B\n0.500000 0.198512 0.500000 B\n0.801488 0.500000 0.500000 B\n0.500000 0.500000 0.198512 B\n0.500000 0.500000 0.801488 B\n","nsites":7,"nelements":2,"elements":["Tm","B"],"chemical_system":"B-Tm","density":5.713044948730394,"density_atomic":0.10300817352963745,"volume":67.95577244155255,"volume_molar":5.846274672822262,"formula_full":"Tm1 B6","formula_reduced":"TmB6","formula_anonymous":"AB6","energy":-46.98209098,"energy_per_atom":-6.711727282857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.98209098,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006048,"is_theoretical":false,"updated_at":"2021-11-28T01:36:25.449000Z","spacegroup":221},{"id":"mp-542662","created_at":"2022-09-04T14:44:10.641772Z","structure_string":"Ga8 Te8 Cl28\n1.0\n11.412309 0.000000 0.000000\n0.000000 9.626952 0.000000\n0.000000 1.037106 13.741788\nGa Te Cl\n8 8 28\ndirect\n0.581833 0.260020 0.157790 Ga\n0.081833 0.739980 0.342210 Ga\n0.418167 0.739980 0.842210 Ga\n0.918167 0.260020 0.657790 Ga\n0.679550 0.877826 0.204614 Ga\n0.179550 0.122174 0.295386 Ga\n0.320450 0.122174 0.795386 Ga\n0.820450 0.877826 0.704614 Ga\n0.845248 0.565517 0.964766 Te\n0.345248 0.434483 0.535234 Te\n0.154752 0.434483 0.035234 Te\n0.654752 0.565517 0.464766 Te\n0.935293 0.324593 0.050154 Te\n0.435293 0.675407 0.449846 Te\n0.064707 0.675407 0.949846 Te\n0.564707 0.324593 0.550154 Te\n0.421610 0.364342 0.194205 Cl\n0.921610 0.635658 0.305795 Cl\n0.578390 0.635658 0.805795 Cl\n0.078390 0.364342 0.694205 Cl\n0.646196 0.318431 0.009161 Cl\n0.146196 0.681569 0.490839 Cl\n0.353804 0.681569 0.990839 Cl\n0.853804 0.318431 0.509161 Cl\n0.721829 0.271165 0.262917 Cl\n0.221829 0.728835 0.237083 Cl\n0.278171 0.728835 0.737083 Cl\n0.778171 0.271165 0.762917 Cl\n0.527797 0.027427 0.146703 Cl\n0.027797 0.972573 0.353297 Cl\n0.472203 0.972573 0.853297 Cl\n0.972203 0.027427 0.646703 Cl\n0.669233 0.887758 0.363993 Cl\n0.169233 0.112242 0.136007 Cl\n0.330767 0.112242 0.636007 Cl\n0.830767 0.887758 0.863993 Cl\n0.836598 0.957249 0.132369 Cl\n0.336598 0.042751 0.367631 Cl\n0.163402 0.042751 0.867631 Cl\n0.663402 0.957249 0.632369 Cl\n0.622726 0.676262 0.163041 Cl\n0.122726 0.323738 0.336959 Cl\n0.377274 0.323738 0.836959 Cl\n0.877274 0.676262 0.663041 Cl\n","nsites":44,"nelements":3,"elements":["Ga","Te","Cl"],"chemical_system":"Cl-Ga-Te","density":2.828074654748858,"density_atomic":0.029143862129079906,"volume":1509.7518580454907,"volume_molar":20.663495913230644,"formula_full":"Ga8 Te8 Cl28","formula_reduced":"Ga2Te2Cl7","formula_anonymous":"A2B2C7","energy":-157.95283161,"energy_per_atom":-3.5898370820454546,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.76083161,"band_gap":1.4191,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002788,"is_theoretical":false,"updated_at":"2021-11-28T01:36:29.977000Z","spacegroup":14},{"id":"mp-2267","created_at":"2022-09-04T14:44:15.005916Z","structure_string":"Ho1 B2\n1.0\n1.643563 -2.846735 0.000000\n1.643563 2.846735 0.000000\n0.000000 0.000000 3.830463\nHo B\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n","nsites":3,"nelements":2,"elements":["Ho","B"],"chemical_system":"B-Ho","density":8.642414420415765,"density_atomic":0.0836963638361348,"volume":35.843851064707664,"volume_molar":7.195223883071514,"formula_full":"Ho1 B2","formula_reduced":"HoB2","formula_anonymous":"AB2","energy":-19.71878567,"energy_per_atom":-6.572928556666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.71878567,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007233,"is_theoretical":false,"updated_at":"2021-11-28T01:36:36.274000Z","spacegroup":191}]}