{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=35","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=33","results":[{"id":"mp-1044511","created_at":"2022-09-04T14:42:48.183460Z","structure_string":"Ba4 Ca4 Cu4 F28\n1.0\n10.484379 0.000000 0.000000\n0.000000 5.688540 0.000000\n0.000000 0.360224 9.954310\nBa Ca Cu F\n4 4 4 28\ndirect\n0.333400 0.738049 0.506088 Ba\n0.833400 0.261951 0.993912 Ba\n0.666600 0.261951 0.493912 Ba\n0.166600 0.738049 0.006088 Ba\n0.409199 0.292122 0.820929 Ca\n0.909199 0.707878 0.679071 Ca\n0.090801 0.292122 0.320929 Ca\n0.590801 0.707878 0.179071 Ca\n0.623133 0.809453 0.810492 Cu\n0.376867 0.190547 0.189508 Cu\n0.876867 0.809453 0.310492 Cu\n0.123133 0.190547 0.689508 Cu\n0.419288 0.902815 0.105847 F\n0.032579 0.661998 0.369774 F\n0.703527 0.533635 0.738097 F\n0.296473 0.466365 0.261903 F\n0.459206 0.087829 0.352673 F\n0.797524 0.716182 0.479902 F\n0.771795 0.988931 0.748469 F\n0.959206 0.912171 0.147327 F\n0.467421 0.661998 0.869774 F\n0.203527 0.466365 0.761903 F\n0.080712 0.902815 0.605847 F\n0.580712 0.097185 0.894153 F\n0.271795 0.011069 0.751531 F\n0.958080 0.608115 0.883651 F\n0.540794 0.912171 0.647327 F\n0.040794 0.087829 0.852673 F\n0.228205 0.011069 0.251531 F\n0.919288 0.097185 0.394153 F\n0.458080 0.391885 0.616349 F\n0.967421 0.338002 0.630226 F\n0.041920 0.391885 0.116349 F\n0.728205 0.988931 0.248469 F\n0.541920 0.608115 0.383651 F\n0.297524 0.283818 0.020098 F\n0.202476 0.283818 0.520098 F\n0.702476 0.716182 0.979902 F\n0.532579 0.338002 0.130226 F\n0.796473 0.533635 0.238097 F\n","nsites":40,"nelements":4,"elements":["Ba","Ca","Cu","F"],"chemical_system":"Ba-Ca-Cu-F","density":4.183657435106687,"density_atomic":0.06737601203540534,"volume":593.6831045889218,"volume_molar":8.938108056670723,"formula_full":"Ba4 Ca4 Cu4 F28","formula_reduced":"BaCaCuF7","formula_anonymous":"ABCD7","energy":-213.59106291,"energy_per_atom":-5.33977657275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.65506291,"band_gap":0.8291000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9997218,"is_theoretical":true,"updated_at":"2021-11-28T01:35:51.923000Z","spacegroup":14},{"id":"mp-778748","created_at":"2022-09-04T14:42:52.168836Z","structure_string":"Li24 Fe8 B8 O32\n1.0\n-5.081909 5.081909 6.451658\n5.081909 -5.081909 6.451658\n5.081909 5.081909 -6.451658\nLi Fe B O\n24 8 8 32\ndirect\n0.922567 0.093932 0.139958 Li\n0.827433 0.156068 0.360042 Li\n0.906068 0.046026 0.828634 Li\n0.532609 0.172567 0.328634 Li\n0.413500 0.267147 0.102236 Li\n0.714759 0.560865 0.132623 Li\n0.217391 0.077433 0.171366 Li\n0.843932 0.203974 0.671366 Li\n0.732853 0.835089 0.146353 Li\n0.439135 0.571758 0.153894 Li\n0.796026 0.467391 0.639958 Li\n0.953974 0.782609 0.860042 Li\n0.310865 0.678242 0.346106 Li\n0.417865 0.285241 0.846106 Li\n0.017147 0.414911 0.353647 Li\n0.688736 0.586501 0.853647 Li\n0.035241 0.689135 0.367377 Li\n0.428242 0.582135 0.867377 Li\n0.585089 0.938736 0.602236 Li\n0.336501 0.982853 0.397764 Li\n0.164911 0.311264 0.897764 Li\n0.321758 0.667865 0.632623 Li\n0.061264 0.663500 0.646353 Li\n0.332135 0.964759 0.653894 Li\n0.461380 0.919213 0.994114 Fe\n0.532734 0.538620 0.457832 Fe\n0.669213 0.175098 0.957832 Fe\n0.824902 0.782734 0.494114 Fe\n0.288620 0.330787 0.505886 Fe\n0.080787 0.074902 0.542168 Fe\n0.217266 0.711380 0.042168 Fe\n0.925098 0.467266 0.005886 Fe\n0.726523 0.396776 0.276694 B\n0.550171 0.273477 0.670253 B\n0.146776 0.370082 0.170253 B\n0.603224 0.879918 0.329747 B\n0.629918 0.800171 0.776694 B\n0.023477 0.853224 0.223306 B\n0.120082 0.449829 0.723306 B\n0.199829 0.976523 0.829747 B\n0.798540 0.263268 0.230062 O\n0.318479 0.048540 0.035272 O\n0.594270 0.360076 0.089864 O\n0.885422 0.680729 0.113017 O\n0.864578 0.569271 0.386983 O\n0.648414 0.385378 0.375591 O\n0.431521 0.201460 0.464728 O\n0.319271 0.432288 0.204693 O\n0.522405 0.135422 0.704693 O\n0.951460 0.986732 0.269938 O\n0.135378 0.259787 0.236964 O\n0.727177 0.351586 0.736964 O\n0.639924 0.729788 0.234194 O\n0.110076 0.520212 0.265806 O\n0.495593 0.405730 0.765806 O\n0.614622 0.990213 0.263036 O\n0.716793 0.681521 0.730062 O\n0.227595 0.114578 0.795307 O\n0.430729 0.817712 0.295307 O\n0.736732 0.966793 0.535272 O\n0.479788 0.745593 0.589864 O\n0.101586 0.864622 0.124409 O\n0.009787 0.272823 0.624409 O\n0.182288 0.477595 0.613017 O\n0.567712 0.772405 0.886983 O\n0.740213 0.977177 0.875591 O\n0.270212 0.504407 0.910136 O\n0.155730 0.889924 0.410136 O\n0.013268 0.283207 0.964728 O\n0.033207 0.568479 0.769938 O\n0.254407 0.844270 0.734194 O\n0.022823 0.898414 0.763036 O\n","nsites":72,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.0192532055009718,"density_atomic":0.10803075207591369,"volume":666.4768930739766,"volume_molar":5.574468976915217,"formula_full":"Li24 Fe8 B8 O32","formula_reduced":"Li3FeBO4","formula_anonymous":"ABC3D4","energy":-486.6971706,"energy_per_atom":-6.759682925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-446.6651706,"band_gap":3.0694000000000004,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":32.0003545,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.133000Z","spacegroup":88},{"id":"mp-541918","created_at":"2022-09-04T14:42:47.795575Z","structure_string":"Na4 Te8 Mo2 O24\n1.0\n2.974950 8.765788 0.000000\n-2.974950 8.765788 0.000000\n0.000000 3.012135 11.069520\nNa Te Mo O\n4 8 2 24\ndirect\n0.562778 0.016812 0.263948 Na\n0.983188 0.437222 0.236052 Na\n0.437222 0.983188 0.736052 Na\n0.016812 0.562778 0.763948 Na\n0.319784 0.869570 0.403613 Te\n0.130430 0.680216 0.096387 Te\n0.680216 0.130430 0.596387 Te\n0.869570 0.319784 0.903613 Te\n0.483863 0.829253 0.066551 Te\n0.170747 0.516137 0.433449 Te\n0.516137 0.170747 0.933449 Te\n0.829253 0.483863 0.566551 Te\n0.661997 0.338003 0.250000 Mo\n0.338003 0.661997 0.750000 Mo\n0.491289 0.286542 0.338040 O\n0.713458 0.508711 0.161960 O\n0.508711 0.713458 0.661960 O\n0.286542 0.491289 0.838040 O\n0.683905 0.834047 0.070940 O\n0.165953 0.316095 0.429060 O\n0.316095 0.165953 0.929060 O\n0.834047 0.683905 0.570940 O\n0.651158 0.673553 0.410657 O\n0.326447 0.348842 0.089343 O\n0.348842 0.326447 0.589343 O\n0.673553 0.651158 0.910657 O\n0.313689 0.004610 0.247015 O\n0.995390 0.686311 0.252985 O\n0.686311 0.995390 0.752985 O\n0.004610 0.313689 0.747015 O\n0.387624 0.633859 0.365937 O\n0.366141 0.612376 0.134063 O\n0.612376 0.366141 0.634063 O\n0.633859 0.387624 0.865937 O\n0.825203 0.127953 0.143732 O\n0.872047 0.174797 0.356268 O\n0.174797 0.872047 0.856268 O\n0.127953 0.825203 0.643732 O\n","nsites":38,"nelements":4,"elements":["Na","Te","Mo","O"],"chemical_system":"Mo-Na-O-Te","density":4.856828968075345,"density_atomic":0.06581943920264813,"volume":577.3370369049139,"volume_molar":9.149486584743965,"formula_full":"Na4 Te8 Mo2 O24","formula_reduced":"Na2Te4MoO12","formula_anonymous":"AB2C4D12","energy":-237.07828554,"energy_per_atom":-6.2389022510526315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-214.18628554,"band_gap":2.4592000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0026313,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.906000Z","spacegroup":15},{"id":"mp-1178143","created_at":"2022-09-04T14:42:47.799371Z","structure_string":"K4 Zn4 O6\n1.0\n5.965109 0.000000 0.073113\n0.000000 6.348922 0.000000\n-2.601272 0.000000 5.774785\nK Zn O\n4 4 6\ndirect\n0.192758 0.633235 0.931657 K\n0.192758 0.866765 0.431657 K\n0.807242 0.133235 0.568343 K\n0.807242 0.366765 0.068343 K\n0.328747 0.386344 0.567156 Zn\n0.671253 0.886344 0.932844 Zn\n0.328747 0.113656 0.067156 Zn\n0.671253 0.613656 0.432844 Zn\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.414888 0.137879 0.790349 O\n0.585112 0.637879 0.709651 O\n0.414888 0.362121 0.290349 O\n0.585112 0.862121 0.209651 O\n","nsites":14,"nelements":3,"elements":["K","Zn","O"],"chemical_system":"K-O-Zn","density":3.881400518958183,"density_atomic":0.06366234753843632,"volume":219.91020660285048,"volume_molar":9.459501562307478,"formula_full":"K4 Zn4 O6","formula_reduced":"K2Zn2O3","formula_anonymous":"A2B2C3","energy":-62.42627013,"energy_per_atom":-4.459019295,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-58.30427012999999,"band_gap":1.4031,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006259,"is_theoretical":true,"updated_at":"2021-11-28T01:35:51.030000Z","spacegroup":14},{"id":"mp-556765","created_at":"2022-09-04T14:42:41.396656Z","structure_string":"Na2 Fe4 Mo6 O24\n1.0\n-6.973762 0.000000 0.000000\n-0.211311 -6.993796 0.000000\n2.765501 2.670789 11.283811\nNa Fe Mo O\n2 4 6 24\ndirect\n0.819734 0.397562 0.868046 Na\n0.180266 0.602438 0.131954 Na\n0.302237 0.297318 0.591104 Fe\n0.670744 0.307585 0.188619 Fe\n0.697763 0.702682 0.408896 Fe\n0.329256 0.692415 0.811381 Fe\n0.247469 0.754692 0.500026 Mo\n0.805012 0.798920 0.743333 Mo\n0.347314 0.250141 0.893002 Mo\n0.194988 0.201080 0.256667 Mo\n0.652686 0.749859 0.106998 Mo\n0.752531 0.245308 0.499974 Mo\n0.643435 0.631305 0.232427 O\n0.691923 0.005264 0.165368 O\n0.151011 0.345533 0.957153 O\n0.723948 0.399250 0.392904 O\n0.260807 0.263837 0.419706 O\n0.308077 0.994736 0.834632 O\n0.378872 0.296077 0.199342 O\n0.739193 0.736163 0.580294 O\n0.423213 0.704944 0.997815 O\n0.994776 0.738956 0.421492 O\n0.397524 0.676325 0.394747 O\n0.175462 0.945018 0.208003 O\n0.848989 0.654467 0.042847 O\n0.681229 0.997720 0.422564 O\n0.356565 0.368695 0.767573 O\n0.970343 0.321753 0.205736 O\n0.602476 0.323675 0.605253 O\n0.318771 0.002280 0.577436 O\n0.621128 0.703923 0.800658 O\n0.824538 0.054982 0.791997 O\n0.276052 0.600750 0.607096 O\n0.576787 0.295056 0.002185 O\n0.029657 0.678247 0.794264 O\n0.005224 0.261044 0.578508 O\n","nsites":36,"nelements":4,"elements":["Na","Fe","Mo","O"],"chemical_system":"Fe-Mo-Na-O","density":3.708171770264675,"density_atomic":0.06541338378430611,"volume":550.3460900097492,"volume_molar":9.206282279873166,"formula_full":"Na2 Fe4 Mo6 O24","formula_reduced":"NaFe2(MoO4)3","formula_anonymous":"AB2C3D12","energy":-290.14262404,"energy_per_atom":-8.059517334444443,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-245.41862404,"band_gap":0.8429,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":17.9998895,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.623000Z","spacegroup":2},{"id":"mp-1211754","created_at":"2022-09-04T14:42:40.025290Z","structure_string":"K4 Ni2 C8 S8 O8\n1.0\n4.237855 0.000000 0.000000\n0.000000 11.119500 0.000000\n0.000000 6.357994 11.919781\nK Ni C S O\n4 2 8 8 8\ndirect\n0.295637 0.872237 0.160020 K\n0.704363 0.127763 0.839980 K\n0.795637 0.127763 0.339980 K\n0.204363 0.872237 0.660020 K\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.813664 0.768911 0.006836 C\n0.186336 0.231089 0.993164 C\n0.313664 0.231089 0.493164 C\n0.686336 0.768911 0.506836 C\n0.840627 0.784372 0.398197 C\n0.159373 0.215628 0.601803 C\n0.340627 0.215628 0.101803 C\n0.659373 0.784372 0.898197 C\n0.786985 0.654817 0.363962 S\n0.213015 0.345183 0.636038 S\n0.286985 0.345183 0.136038 S\n0.713015 0.654817 0.863962 S\n0.484733 0.622192 0.589515 S\n0.515267 0.377808 0.410485 S\n0.984733 0.377808 0.910485 S\n0.015267 0.622192 0.089515 S\n0.994046 0.889258 0.338967 O\n0.005954 0.110742 0.661033 O\n0.494046 0.110742 0.161033 O\n0.505954 0.889258 0.838967 O\n0.785575 0.865560 0.029170 O\n0.214425 0.134440 0.970830 O\n0.285575 0.134440 0.470830 O\n0.714425 0.865560 0.529170 O\n","nsites":30,"nelements":5,"elements":["K","Ni","C","S","O"],"chemical_system":"C-K-Ni-O-S","density":2.230180917482546,"density_atomic":0.053409882952961375,"volume":561.6937978767207,"volume_molar":11.275330382775337,"formula_full":"K4 Ni2 C8 S8 O8","formula_reduced":"K2NiC4(SO)4","formula_anonymous":"AB2C4D4E4","energy":-193.08237882,"energy_per_atom":-6.436079294,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-178.48037882,"band_gap":1.7672,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002922,"is_theoretical":true,"updated_at":"2021-11-28T01:35:50.959000Z","spacegroup":14},{"id":"mp-1211629","created_at":"2022-09-04T14:42:47.994238Z","structure_string":"La8 Nb12 S8 O32\n1.0\n7.720143 0.000000 0.000000\n0.000000 9.997728 0.000000\n0.000000 0.000000 11.962516\nLa Nb S O\n8 12 8 32\ndirect\n0.000000 0.231300 0.349488 La\n0.000000 0.768700 0.650512 La\n0.500000 0.268700 0.849488 La\n0.500000 0.731300 0.150512 La\n0.000000 0.707508 0.159918 La\n0.000000 0.292492 0.840082 La\n0.500000 0.792492 0.659918 La\n0.500000 0.207508 0.340082 La\n0.250157 0.364844 0.085145 Nb\n0.749843 0.635156 0.914855 Nb\n0.250157 0.635156 0.914855 Nb\n0.249843 0.135156 0.585145 Nb\n0.749843 0.364844 0.085145 Nb\n0.750157 0.864844 0.414855 Nb\n0.249843 0.864844 0.414855 Nb\n0.750157 0.135156 0.585145 Nb\n0.212790 0.000000 0.000000 Nb\n0.787210 0.000000 0.000000 Nb\n0.287210 0.500000 0.500000 Nb\n0.712790 0.500000 0.500000 Nb\n0.000000 0.016962 0.153629 S\n0.000000 0.983038 0.846371 S\n0.500000 0.483038 0.653629 S\n0.500000 0.516962 0.346371 S\n0.000000 0.519546 0.365549 S\n0.000000 0.480454 0.634451 S\n0.500000 0.980454 0.865549 S\n0.500000 0.019546 0.134451 S\n0.000000 0.366798 0.051332 O\n0.000000 0.633202 0.948668 O\n0.500000 0.133202 0.551332 O\n0.500000 0.866798 0.448668 O\n0.248508 0.286295 0.225900 O\n0.751492 0.713705 0.774100 O\n0.248508 0.713705 0.774100 O\n0.251492 0.213705 0.725900 O\n0.751492 0.286295 0.225900 O\n0.748508 0.786295 0.274100 O\n0.251492 0.786295 0.274100 O\n0.748508 0.213705 0.725900 O\n0.000000 0.148646 0.550125 O\n0.000000 0.851354 0.449875 O\n0.500000 0.351354 0.050125 O\n0.500000 0.648646 0.949875 O\n0.263376 0.302189 0.474956 O\n0.736624 0.697811 0.525044 O\n0.263376 0.697811 0.525044 O\n0.236624 0.197811 0.974956 O\n0.736624 0.302189 0.474956 O\n0.763376 0.802189 0.025044 O\n0.236624 0.802189 0.025044 O\n0.763376 0.197811 0.974956 O\n0.244355 0.056285 0.394787 O\n0.755645 0.943715 0.605213 O\n0.244355 0.943715 0.605213 O\n0.255645 0.443715 0.894787 O\n0.755645 0.056285 0.394787 O\n0.744355 0.556285 0.105213 O\n0.255645 0.556285 0.105213 O\n0.744355 0.443715 0.894787 O\n","nsites":60,"nelements":4,"elements":["La","Nb","S","O"],"chemical_system":"La-Nb-O-S","density":5.385695397455756,"density_atomic":0.06498334410699208,"volume":923.3135170946691,"volume_molar":9.26720660925794,"formula_full":"La8 Nb12 S8 O32","formula_reduced":"La2Nb3(SO4)2","formula_anonymous":"A2B2C3D8","energy":-537.33904589,"energy_per_atom":-8.955650764833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-511.33104589,"band_gap":0.3686999999999996,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0012704,"is_theoretical":true,"updated_at":"2021-11-28T01:35:51.588000Z","spacegroup":58},{"id":"mp-763344","created_at":"2022-09-04T14:42:40.869923Z","structure_string":"Li1 V3 O8\n1.0\n1.751830 6.244390 0.000000\n-1.751830 6.244390 0.000000\n0.000000 2.439101 6.777198\nLi V O\n1 3 8\ndirect\n0.314481 0.314481 0.278254 Li\n0.396771 0.396771 0.748713 V\n0.696504 0.696504 0.669571 V\n0.597067 0.597067 0.235059 V\n0.455693 0.455693 0.341973 O\n0.361778 0.361778 0.987080 O\n0.873611 0.873611 0.686902 O\n0.233374 0.233374 0.714479 O\n0.755201 0.755201 0.422977 O\n0.138373 0.138373 0.283682 O\n0.551334 0.551334 0.674090 O\n0.628789 0.628789 0.987545 O\n","nsites":12,"nelements":3,"elements":["Li","V","O"],"chemical_system":"Li-O-V","density":3.22268924829407,"density_atomic":0.08093178096524908,"volume":148.27302521802434,"volume_molar":7.441008573116436,"formula_full":"Li1 V3 O8","formula_reduced":"LiV3O8","formula_anonymous":"AB3C8","energy":-96.0276603,"energy_per_atom":-8.002305025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.4316603,"band_gap":0.8765999999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002598,"is_theoretical":true,"updated_at":"2021-11-28T01:35:50.409000Z","spacegroup":8},{"id":"mp-1032809","created_at":"2022-09-04T14:42:48.010448Z","structure_string":"Mg6 Mn1 Bi1 O8\n1.0\n8.936595 0.000000 0.000000\n0.000000 4.547524 0.000000\n0.000000 0.000000 4.547524\nMg Mn Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267653 0.000000 0.500000 Mg\n0.732347 0.000000 0.500000 Mg\n0.267653 0.500000 0.000000 Mg\n0.732347 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Bi\n0.260532 0.000000 0.000000 O\n0.739468 0.000000 0.000000 O\n0.275338 0.500000 0.500000 O\n0.724662 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n","nsites":16,"nelements":4,"elements":["Mg","Mn","Bi","O"],"chemical_system":"Bi-Mg-Mn-O","density":4.831726110963285,"density_atomic":0.08657607775628837,"volume":184.80855699007287,"volume_molar":6.95589464904188,"formula_full":"Mg6 Mn1 Bi1 O8","formula_reduced":"Mg6MnBiO8","formula_anonymous":"ABC6D8","energy":-100.7437754,"energy_per_atom":-6.2964859625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-93.5797754,"band_gap":0.2289999999999992,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":5.0123503,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.333000Z","spacegroup":123},{"id":"mp-686745","created_at":"2022-09-04T14:42:48.013653Z","structure_string":"Ba6 Li2 Ti10 Nb6 O42\n1.0\n9.241858 0.000000 0.000000\n4.582614 8.063046 0.000000\n0.030181 0.015770 11.676501\nBa Li Ti Nb O\n6 2 10 6 42\ndirect\n0.601376 0.404451 0.747669 Ba\n0.398598 0.999153 0.754040 Ba\n0.597859 0.999734 0.242932 Ba\n0.991793 0.401823 0.252896 Ba\n0.004147 0.593139 0.743710 Ba\n0.403716 0.596123 0.249673 Ba\n0.012831 0.997833 0.738705 Li\n0.988928 0.008481 0.246179 Li\n0.745740 0.266388 0.090930 Ti\n0.739070 0.258032 0.409506 Ti\n0.268244 0.740303 0.590758 Ti\n0.672708 0.654681 0.495085 Ti\n0.248800 0.002627 0.086585 Ti\n0.996546 0.260014 0.909674 Ti\n0.986270 0.260869 0.589962 Ti\n0.746926 0.016881 0.909785 Ti\n0.004135 0.736654 0.410233 Ti\n0.253166 0.747073 0.907801 Ti\n0.659643 0.676760 0.994551 Nb\n0.256133 0.994864 0.411840 Nb\n0.746575 0.991927 0.588736 Nb\n0.328883 0.336255 0.504570 Nb\n0.337765 0.330504 0.999586 Nb\n0.001131 0.745574 0.088353 Nb\n0.996910 0.208661 0.071175 O\n0.680048 0.487087 0.102909 O\n0.686781 0.485973 0.399296 O\n0.831092 0.483827 0.600903 O\n0.833165 0.485931 0.900815 O\n0.205955 0.787877 0.072371 O\n0.218189 0.784946 0.429612 O\n0.483712 0.687771 0.892926 O\n0.488264 0.678498 0.599057 O\n0.477171 0.832460 0.099463 O\n0.490694 0.831965 0.400552 O\n0.197518 0.996040 0.249556 O\n0.205008 0.994698 0.928561 O\n0.207826 0.993683 0.577712 O\n0.828060 0.685100 0.108520 O\n0.835856 0.682552 0.405575 O\n0.684050 0.839981 0.905377 O\n0.682014 0.829173 0.608470 O\n0.995726 0.207446 0.751351 O\n0.005835 0.203726 0.428891 O\n0.321252 0.166811 0.396724 O\n0.315125 0.162719 0.100179 O\n0.165515 0.313353 0.598866 O\n0.168229 0.314184 0.898424 O\n0.806071 0.992813 0.070519 O\n0.777136 0.010934 0.424037 O\n0.805970 0.002232 0.751760 O\n0.512784 0.171075 0.606148 O\n0.518419 0.166469 0.895103 O\n0.514822 0.323786 0.402223 O\n0.520191 0.306569 0.102291 O\n0.792767 0.211516 0.250902 O\n0.783434 0.212690 0.928699 O\n0.795004 0.208732 0.571037 O\n0.168952 0.515364 0.396418 O\n0.169327 0.509567 0.105458 O\n0.322769 0.514935 0.904121 O\n0.309154 0.517104 0.605429 O\n0.007069 0.780777 0.922518 O\n0.994333 0.798461 0.568467 O\n0.000146 0.801300 0.253557 O\n0.206676 0.791071 0.750270 O\n","nsites":66,"nelements":5,"elements":["Ba","Li","Ti","Nb","O"],"chemical_system":"Ba-Li-Nb-O-Ti","density":4.858742780068472,"density_atomic":0.07585300418694509,"volume":870.1039689520844,"volume_molar":7.939225116460792,"formula_full":"Ba6 Li2 Ti10 Nb6 O42","formula_reduced":"Ba3LiTi5Nb3O21","formula_anonymous":"AB3C3D5E21","energy":-583.16169829,"energy_per_atom":-8.835783307424242,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-554.30769829,"band_gap":2.1934000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0007259,"is_theoretical":true,"updated_at":"2021-11-28T01:35:55.554000Z","spacegroup":1},{"id":"mp-1203372","created_at":"2022-09-04T14:42:48.075784Z","structure_string":"Sc20 Co24 Sn72\n1.0\n13.521679 0.000000 0.000000\n0.000000 13.521679 0.000000\n-6.760839 -6.760839 13.380526\nSc Co Sn\n20 24 72\ndirect\n0.625000 0.875000 0.250000 Sc\n0.125000 0.375000 0.250000 Sc\n0.375000 0.125000 0.750000 Sc\n0.875000 0.625000 0.750000 Sc\n0.059640 0.808552 0.382969 Sc\n0.823329 0.308552 0.382969 Sc\n0.308552 0.559640 0.882969 Sc\n0.074417 0.059640 0.882969 Sc\n0.940360 0.191448 0.617031 Sc\n0.176671 0.691448 0.617031 Sc\n0.691448 0.440360 0.117031 Sc\n0.925583 0.940360 0.117031 Sc\n0.559640 0.574417 0.382969 Sc\n0.323329 0.074417 0.382969 Sc\n0.808552 0.323329 0.882969 Sc\n0.574417 0.823329 0.882969 Sc\n0.440360 0.425583 0.617031 Sc\n0.676671 0.925583 0.617031 Sc\n0.191448 0.676671 0.117031 Sc\n0.425583 0.176671 0.117031 Sc\n0.369154 0.874490 0.250139 Co\n0.380986 0.374490 0.250139 Co\n0.374490 0.869154 0.750139 Co\n0.875650 0.369154 0.750139 Co\n0.630846 0.125510 0.749861 Co\n0.619014 0.625510 0.749861 Co\n0.625510 0.130846 0.249861 Co\n0.124350 0.630846 0.249861 Co\n0.869154 0.375650 0.250139 Co\n0.880986 0.875650 0.250139 Co\n0.874490 0.880986 0.750139 Co\n0.375650 0.380986 0.750139 Co\n0.130846 0.624350 0.749861 Co\n0.119014 0.124350 0.749861 Co\n0.125510 0.119014 0.249861 Co\n0.624350 0.619014 0.249861 Co\n0.247215 0.997215 0.494430 Co\n0.747215 0.497215 0.494430 Co\n0.497215 0.747215 0.994430 Co\n0.997215 0.247215 0.994430 Co\n0.752785 0.002785 0.505570 Co\n0.252785 0.502785 0.505570 Co\n0.502785 0.252785 0.005570 Co\n0.002785 0.752785 0.005570 Co\n0.298001 0.548001 0.250000 Sn\n0.451999 0.048001 0.250000 Sn\n0.048001 0.798001 0.750000 Sn\n0.201999 0.298001 0.750000 Sn\n0.701999 0.451999 0.750000 Sn\n0.548001 0.951999 0.750000 Sn\n0.951999 0.201999 0.250000 Sn\n0.798001 0.701999 0.250000 Sn\n0.366787 0.793061 0.078144 Sn\n0.211356 0.293061 0.078144 Sn\n0.293061 0.866787 0.578144 Sn\n0.785082 0.366787 0.578144 Sn\n0.633213 0.206939 0.921856 Sn\n0.788644 0.706939 0.921856 Sn\n0.706939 0.133213 0.421856 Sn\n0.214918 0.633213 0.421856 Sn\n0.866787 0.285082 0.078144 Sn\n0.711356 0.785082 0.078144 Sn\n0.793061 0.711356 0.578144 Sn\n0.285082 0.211356 0.578144 Sn\n0.133213 0.714918 0.921856 Sn\n0.288644 0.214918 0.921856 Sn\n0.206939 0.288644 0.421856 Sn\n0.714918 0.788644 0.421856 Sn\n0.537791 0.957067 0.422012 Sn\n0.384221 0.457067 0.422012 Sn\n0.457067 0.037791 0.922012 Sn\n0.964945 0.537791 0.922012 Sn\n0.462209 0.042933 0.577988 Sn\n0.615779 0.542933 0.577988 Sn\n0.542933 0.962209 0.077988 Sn\n0.035055 0.462209 0.077988 Sn\n0.037791 0.464945 0.422012 Sn\n0.884221 0.964945 0.422012 Sn\n0.957067 0.884221 0.922012 Sn\n0.464945 0.384221 0.922012 Sn\n0.962209 0.535055 0.577988 Sn\n0.115779 0.035055 0.577988 Sn\n0.042933 0.115779 0.077988 Sn\n0.535055 0.615779 0.077988 Sn\n0.451309 0.701309 0.250000 Sn\n0.298691 0.201309 0.250000 Sn\n0.201309 0.951309 0.750000 Sn\n0.048691 0.451309 0.750000 Sn\n0.548691 0.298691 0.750000 Sn\n0.701309 0.798691 0.750000 Sn\n0.798691 0.048691 0.250000 Sn\n0.951309 0.548691 0.250000 Sn\n0.258014 0.830269 0.338926 Sn\n0.580912 0.330269 0.338926 Sn\n0.330269 0.758014 0.838926 Sn\n0.008657 0.258014 0.838926 Sn\n0.741986 0.169731 0.661074 Sn\n0.419088 0.669731 0.661074 Sn\n0.669731 0.241986 0.161074 Sn\n0.991343 0.741986 0.161074 Sn\n0.758014 0.508657 0.338926 Sn\n0.080912 0.008657 0.338926 Sn\n0.830269 0.080912 0.838926 Sn\n0.508657 0.580912 0.838926 Sn\n0.241986 0.491343 0.661074 Sn\n0.919088 0.991343 0.661074 Sn\n0.169731 0.919088 0.161074 Sn\n0.491343 0.419088 0.161074 Sn\n0.250000 0.968680 0.000000 Sn\n0.250000 0.468680 0.000000 Sn\n0.468680 0.750000 0.500000 Sn\n0.531320 0.250000 0.500000 Sn\n0.750000 0.031320 0.000000 Sn\n0.750000 0.531320 0.000000 Sn\n0.968680 0.750000 0.500000 Sn\n0.031320 0.250000 0.500000 Sn\n","nsites":116,"nelements":3,"elements":["Sc","Co","Sn"],"chemical_system":"Co-Sc-Sn","density":7.371737854158678,"density_atomic":0.047415852094520344,"volume":2446.4392154919356,"volume_molar":12.700690790065867,"formula_full":"Sc20 Co24 Sn72","formula_reduced":"Sc5(CoSn3)6","formula_anonymous":"A5B6C18","energy":-622.55973156,"energy_per_atom":-5.366894237586207,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-622.55973156,"band_gap":0.0193999999999991,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.5002913,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.407000Z","spacegroup":142},{"id":"mp-706611","created_at":"2022-09-04T14:42:51.108347Z","structure_string":"Li4 Be4 H16 N4 F16\n1.0\n5.086428 0.000000 0.000000\n0.000000 9.076602 0.000000\n0.000000 0.000000 9.571710\nLi Be H N F\n4 4 16 4 16\ndirect\n0.047287 0.329108 0.892032 Li\n0.952713 0.829108 0.107968 Li\n0.047287 0.829108 0.607968 Li\n0.952713 0.329108 0.392032 Li\n0.055947 0.193292 0.599885 Be\n0.944053 0.693292 0.400115 Be\n0.055947 0.693292 0.900115 Be\n0.944053 0.193292 0.099885 Be\n0.633517 0.522111 0.805022 H\n0.366483 0.022111 0.194978 H\n0.633517 0.022111 0.694978 H\n0.366483 0.522111 0.305022 H\n0.332790 0.498522 0.731826 H\n0.667210 0.998522 0.268174 H\n0.332790 0.998522 0.768174 H\n0.667210 0.498522 0.231826 H\n0.600100 0.411214 0.664074 H\n0.399900 0.911214 0.335926 H\n0.600100 0.911214 0.835926 H\n0.399900 0.411214 0.164074 H\n0.573624 0.596316 0.649239 H\n0.426376 0.096316 0.350761 H\n0.573624 0.096316 0.850761 H\n0.426376 0.596316 0.149239 H\n0.531414 0.506922 0.712871 N\n0.468586 0.006922 0.287129 N\n0.531414 0.006922 0.787129 N\n0.468586 0.506922 0.212871 N\n0.987791 0.026967 0.622264 F\n0.012209 0.526967 0.377736 F\n0.987791 0.526967 0.877736 F\n0.012209 0.026967 0.122264 F\n0.769939 0.212669 0.965094 F\n0.230061 0.712669 0.034906 F\n0.769939 0.712669 0.534906 F\n0.230061 0.212669 0.465094 F\n0.795645 0.281569 0.568209 F\n0.204355 0.781569 0.431791 F\n0.795645 0.781569 0.931791 F\n0.204355 0.281569 0.068209 F\n0.193562 0.255310 0.731601 F\n0.806438 0.755310 0.268399 F\n0.193562 0.755310 0.768399 F\n0.806438 0.255310 0.231601 F\n","nsites":44,"nelements":5,"elements":["Li","Be","H","N","F"],"chemical_system":"Be-F-H-Li-N","density":1.6531711901764043,"density_atomic":0.09956964314970553,"volume":441.90175447194144,"volume_molar":6.048169471638616,"formula_full":"Li4 Be4 H16 N4 F16","formula_reduced":"LiBeH4NF4","formula_anonymous":"ABCD4E4","energy":-233.86736147,"energy_per_atom":-5.315167306136363,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-225.03136147,"band_gap":6.7331,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0022354,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.620000Z","spacegroup":29}]}