{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=31","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=29","results":[{"id":"mp-1211566","created_at":"2022-09-04T14:40:42.971629Z","structure_string":"K2 H2 C2 N8 O10\n1.0\n3.072064 7.017914 0.000000\n-3.072064 7.017914 0.000000\n0.000000 6.833958 7.076085\nK H C N O\n2 2 2 8 10\ndirect\n0.266476 0.365888 0.773748 K\n0.365888 0.266476 0.273748 K\n0.603335 0.877770 0.626028 H\n0.877770 0.603335 0.126028 H\n0.318788 0.751385 0.835915 C\n0.751385 0.318788 0.335915 C\n0.551552 0.745577 0.678655 N\n0.745577 0.551552 0.178655 N\n0.751603 0.540020 0.621728 N\n0.540020 0.751603 0.121728 N\n0.981344 0.189407 0.350492 N\n0.189407 0.981344 0.850492 N\n0.972459 0.027534 0.999958 N\n0.027534 0.972459 0.499958 N\n0.864663 0.895836 0.639860 O\n0.895836 0.864663 0.139860 O\n0.263363 0.576547 0.928231 O\n0.576547 0.263363 0.428231 O\n0.712314 0.375110 0.665385 O\n0.375110 0.712314 0.165385 O\n0.847275 0.253491 0.994110 O\n0.253491 0.847275 0.494110 O\n0.961226 0.540619 0.524190 O\n0.540619 0.961226 0.024190 O\n","nsites":24,"nelements":5,"elements":["K","H","C","N","O"],"chemical_system":"C-H-K-N-O","density":2.047861603338742,"density_atomic":0.07865926860859827,"volume":305.1134395797897,"volume_molar":7.655983670488538,"formula_full":"K2 H2 C2 N8 O10","formula_reduced":"KHCN4O5","formula_anonymous":"ABCD4E5","energy":-161.83905654,"energy_per_atom":-6.7432940225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-154.96905654,"band_gap":2.7798,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009998,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.896000Z","spacegroup":9},{"id":"mp-1215381","created_at":"2022-09-04T14:40:42.975421Z","structure_string":"Zr18 Co6 O4\n1.0\n1.657365 5.558811 0.000000\n-1.657365 5.558811 0.000000\n0.000000 0.053848 26.742038\nZr Co O\n18 6 4\ndirect\n0.063975 0.063975 0.083231 Zr\n0.068471 0.068471 0.418434 Zr\n0.068492 0.068492 0.751759 Zr\n0.931508 0.931508 0.248241 Zr\n0.931529 0.931529 0.581566 Zr\n0.936025 0.936025 0.916769 Zr\n0.635613 0.635613 0.313549 Zr\n0.635494 0.635494 0.646883 Zr\n0.636159 0.636159 0.979648 Zr\n0.363841 0.363841 0.020352 Zr\n0.364506 0.364506 0.353117 Zr\n0.364387 0.364387 0.686451 Zr\n0.636372 0.636372 0.186497 Zr\n0.635867 0.635867 0.519860 Zr\n0.635372 0.635372 0.853639 Zr\n0.364628 0.364628 0.146361 Zr\n0.364133 0.364133 0.480140 Zr\n0.363628 0.363628 0.813503 Zr\n0.752437 0.752437 0.083580 Co\n0.757358 0.757358 0.415347 Co\n0.757338 0.757338 0.748857 Co\n0.242662 0.242662 0.251143 Co\n0.242642 0.242642 0.584653 Co\n0.247563 0.247563 0.916420 Co\n0.001473 0.001473 0.165937 O\n0.000000 0.000000 0.500000 O\n0.998527 0.998527 0.834063 O\n0.000000 0.000000 0.000000 O\n","nsites":28,"nelements":3,"elements":["Zr","Co","O"],"chemical_system":"Co-O-Zr","density":6.94086309713409,"density_atomic":0.05682421732124684,"volume":492.7476579520026,"volume_molar":10.59784198338319,"formula_full":"Zr18 Co6 O4","formula_reduced":"Zr9Co3O2","formula_anonymous":"A2B3C9","energy":-237.88347431,"energy_per_atom":-8.495838368214285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-225.30747431,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.4865947,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.882000Z","spacegroup":12},{"id":"mp-753095","created_at":"2022-09-04T14:40:42.989540Z","structure_string":"Li2 Mn2 Si2 O8\n1.0\n-2.722897 2.888335 4.346661\n2.722897 -2.888335 4.346661\n2.722897 2.888335 -4.346661\nLi Mn Si O\n2 2 2 8\ndirect\n0.632123 0.882123 0.750000 Li\n0.367877 0.117877 0.250000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.205517 0.246969 0.958547 O\n0.787646 0.301321 0.013675 O\n0.212354 0.226028 0.513675 O\n0.787646 0.773972 0.486325 O\n0.794483 0.753031 0.041453 O\n0.211578 0.753031 0.458547 O\n0.788422 0.246969 0.541453 O\n0.212354 0.698679 0.986325 O\n","nsites":14,"nelements":4,"elements":["Li","Mn","Si","O"],"chemical_system":"Li-Mn-O-Si","density":3.7393705898719407,"density_atomic":0.10238433114618274,"volume":136.73967337844908,"volume_molar":5.88189686115318,"formula_full":"Li2 Mn2 Si2 O8","formula_reduced":"LiMnSiO4","formula_anonymous":"ABCD4","energy":-108.51826197,"energy_per_atom":-7.751304426428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.68626197,"band_gap":0.9032,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9999743,"is_theoretical":true,"updated_at":"2021-11-28T01:35:11.643000Z","spacegroup":74},{"id":"mp-1180168","created_at":"2022-09-04T14:40:43.032440Z","structure_string":"Na4 Br4 O8\n1.0\n10.902580 0.000000 0.000000\n0.000000 4.331879 0.000000\n0.000000 2.880515 6.449961\nNa Br O\n4 4 8\ndirect\n0.664965 0.045659 0.945565 Na\n0.164965 0.954341 0.554435 Na\n0.335035 0.954341 0.054435 Na\n0.835035 0.045659 0.445565 Na\n0.438095 0.656999 0.714290 Br\n0.938095 0.343001 0.785710 Br\n0.561905 0.343001 0.285710 Br\n0.061905 0.656999 0.214290 Br\n0.798175 0.373469 0.652186 O\n0.298175 0.626531 0.847814 O\n0.201825 0.626531 0.347814 O\n0.701825 0.373469 0.152186 O\n0.974878 0.762764 0.739594 O\n0.474878 0.237236 0.760406 O\n0.025122 0.237236 0.260406 O\n0.525122 0.762764 0.239594 O\n","nsites":16,"nelements":3,"elements":["Na","Br","O"],"chemical_system":"Br-Na-O","density":2.941266845535804,"density_atomic":0.052523939775784595,"volume":304.62299797580243,"volume_molar":11.465516078396734,"formula_full":"Na4 Br4 O8","formula_reduced":"NaBrO2","formula_anonymous":"ABC2","energy":-65.79350792,"energy_per_atom":-4.112094245,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-60.29750792,"band_gap":1.9541,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007897,"is_theoretical":false,"updated_at":"2021-11-28T01:35:09.037000Z","spacegroup":14},{"id":"mp-554315","created_at":"2022-09-04T14:40:42.980475Z","structure_string":"Ca4 Be4 B8 O20\n1.0\n3.793860 0.000000 0.000000\n0.000000 5.222663 0.000000\n0.000000 2.921972 17.112451\nCa Be B O\n4 4 8 20\ndirect\n0.882092 0.725822 0.574335 Ca\n0.117908 0.274178 0.425665 Ca\n0.382092 0.274178 0.925665 Ca\n0.617908 0.725822 0.074335 Ca\n0.765445 0.605582 0.788861 Be\n0.265445 0.394418 0.711139 Be\n0.734555 0.605582 0.288861 Be\n0.234555 0.394418 0.211139 Be\n0.748308 0.096592 0.787114 B\n0.027400 0.795426 0.904528 B\n0.248308 0.903408 0.712886 B\n0.251692 0.903408 0.212886 B\n0.972600 0.204574 0.095472 B\n0.527400 0.204574 0.595472 B\n0.472600 0.795426 0.404528 B\n0.751692 0.096592 0.287114 B\n0.404345 0.958992 0.632909 O\n0.426229 0.425076 0.623657 O\n0.021722 0.127758 0.724209 O\n0.740907 0.209360 0.532323 O\n0.095655 0.958992 0.132909 O\n0.259093 0.790640 0.467677 O\n0.052874 0.659570 0.717771 O\n0.759093 0.209360 0.032323 O\n0.521722 0.872242 0.775791 O\n0.947126 0.340430 0.282229 O\n0.073771 0.425076 0.123657 O\n0.573771 0.574924 0.376343 O\n0.240907 0.790640 0.967677 O\n0.978278 0.872242 0.275791 O\n0.904345 0.041008 0.867091 O\n0.447126 0.659570 0.217771 O\n0.595655 0.041008 0.367091 O\n0.478278 0.127758 0.224209 O\n0.552874 0.340430 0.782229 O\n0.926229 0.574924 0.876343 O\n","nsites":36,"nelements":4,"elements":["Ca","Be","B","O"],"chemical_system":"B-Be-Ca-O","density":2.952318989651343,"density_atomic":0.10617370663733654,"volume":339.06699822553253,"volume_molar":5.671969973291186,"formula_full":"Ca4 Be4 B8 O20","formula_reduced":"CaBeB2O5","formula_anonymous":"ABC2D5","energy":-287.6437522,"energy_per_atom":-7.990104227777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-273.9037522,"band_gap":5.822699999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001191,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.070000Z","spacegroup":14},{"id":"mp-1206899","created_at":"2022-09-04T14:40:43.001762Z","structure_string":"Ho3 Fe4 Ge4\n1.0\n-2.096271 3.358506 6.764889\n2.096271 -3.358506 6.764889\n2.096271 3.358506 -6.764889\nHo Fe Ge\n3 4 4\ndirect\n0.371354 0.871354 0.500000 Ho\n0.628646 0.128646 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.644197 0.325024 0.319173 Fe\n0.355803 0.674976 0.680827 Fe\n0.005850 0.325024 0.680827 Fe\n0.994150 0.674976 0.319173 Fe\n0.220609 0.220609 0.000000 Ge\n0.779391 0.779391 0.000000 Ge\n0.695836 0.500000 0.195836 Ge\n0.304164 0.500000 0.804164 Ge\n","nsites":11,"nelements":3,"elements":["Ho","Fe","Ge"],"chemical_system":"Fe-Ge-Ho","density":8.792456467629467,"density_atomic":0.057740223956037534,"volume":190.50844015387298,"volume_molar":10.429714932496902,"formula_full":"Ho3 Fe4 Ge4","formula_reduced":"Ho3(FeGe)4","formula_anonymous":"A3B4C4","energy":-71.48486053,"energy_per_atom":-6.498623684545455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.48486053,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0569945,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.059000Z","spacegroup":71},{"id":"mp-23434","created_at":"2022-09-04T14:40:43.004848Z","structure_string":"Al4 Cu2 Cl16\n1.0\n7.638459 0.000000 0.000000\n0.000000 6.951710 0.000000\n0.000000 1.308064 12.597063\nAl Cu Cl\n4 2 16\ndirect\n0.739075 0.810694 0.179748 Al\n0.760925 0.810694 0.679748 Al\n0.260925 0.189306 0.820252 Al\n0.239075 0.189306 0.320252 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.740538 0.102753 0.589515 Cl\n0.240538 0.897247 0.910485 Cl\n0.984814 0.710298 0.107406 Cl\n0.484814 0.289702 0.392594 Cl\n0.015186 0.289702 0.892594 Cl\n0.515186 0.710298 0.607406 Cl\n0.270844 0.165668 0.155604 Cl\n0.770844 0.834332 0.344396 Cl\n0.729156 0.834332 0.844396 Cl\n0.229156 0.165668 0.655604 Cl\n0.522192 0.649752 0.137667 Cl\n0.022192 0.350248 0.362333 Cl\n0.477808 0.350248 0.862333 Cl\n0.977808 0.649752 0.637667 Cl\n0.759462 0.102753 0.089515 Cl\n0.259462 0.897247 0.410485 Cl\n","nsites":22,"nelements":3,"elements":["Al","Cu","Cl"],"chemical_system":"Al-Cl-Cu","density":1.9915942714605617,"density_atomic":0.03288940229050475,"volume":668.9084771343338,"volume_molar":18.310277294819088,"formula_full":"Al4 Cu2 Cl16","formula_reduced":"Al2CuCl8","formula_anonymous":"AB2C8","energy":-89.88058192999999,"energy_per_atom":-4.085480996818181,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.05658193,"band_gap":0.5594,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":1.9984085,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.514000Z","spacegroup":14},{"id":"mp-753631","created_at":"2022-09-04T14:40:43.011190Z","structure_string":"Li4 Al4 V4 O16\n1.0\n0.000006 -3.408998 4.668514\n2.959769 -5.004729 -0.075621\n5.921529 6.601614 4.820612\nLi Al V O\n4 4 4 16\ndirect\n0.940222 0.119544 0.190234 Li\n0.440302 0.119395 0.690170 Li\n0.060769 0.878454 0.810802 Li\n0.560760 0.878496 0.310872 Li\n0.999990 0.500621 0.999720 Al\n0.500135 0.500362 0.499780 Al\n0.999515 0.500359 0.499784 Al\n0.499380 0.500620 0.999714 Al\n0.751133 0.497729 0.749593 V\n0.499499 0.000964 0.001204 V\n0.251028 0.497953 0.249613 V\n0.999713 0.000612 0.500977 V\n0.351603 0.296806 0.383467 O\n0.851645 0.296708 0.883598 O\n0.865999 0.267993 0.398673 O\n0.365886 0.268227 0.898726 O\n0.133500 0.733001 0.601616 O\n0.633417 0.733177 0.101652 O\n0.648784 0.702439 0.615834 O\n0.148627 0.702734 0.115903 O\n0.097106 0.265625 0.617115 O\n0.596984 0.265885 0.117138 O\n0.637273 0.265659 0.617135 O\n0.137136 0.265853 0.117124 O\n0.360211 0.735205 0.382408 O\n0.860135 0.735187 0.882367 O\n0.904609 0.735185 0.382402 O\n0.404639 0.735208 0.882377 O\n","nsites":28,"nelements":4,"elements":["Li","Al","V","O"],"chemical_system":"Al-Li-O-V","density":3.53458442130522,"density_atomic":0.10009318441286699,"volume":279.7393265509954,"volume_molar":6.016534287848926,"formula_full":"Li4 Al4 V4 O16","formula_reduced":"LiAlVO4","formula_anonymous":"ABCD4","energy":-216.77573517,"energy_per_atom":-7.7419905417857136,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.98373517,"band_gap":1.5154,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.753000Z","spacegroup":74},{"id":"mp-1046037","created_at":"2022-09-04T14:40:43.016955Z","structure_string":"Zn2 Cr9 O13\n1.0\n3.078744 0.000000 0.000000\n-0.504384 5.212773 0.000000\n-0.853537 -2.385497 16.746077\nZn Cr O\n2 9 13\ndirect\n0.520959 0.544746 0.774317 Zn\n0.479041 0.455254 0.225683 Zn\n0.500000 0.000000 0.500000 Cr\n0.390326 0.719831 0.958210 Cr\n0.609674 0.280169 0.041790 Cr\n0.235614 0.494496 0.584030 Cr\n0.764386 0.505504 0.415970 Cr\n0.005164 0.130935 0.878028 Cr\n0.994836 0.869065 0.121972 Cr\n0.003312 0.004560 0.670342 Cr\n0.996688 0.995440 0.329658 Cr\n0.000000 0.000000 0.000000 O\n0.986417 0.292109 0.777025 O\n0.013583 0.707891 0.222975 O\n0.567777 0.362044 0.925054 O\n0.432223 0.637956 0.074946 O\n0.453900 0.870833 0.853966 O\n0.546100 0.129167 0.146034 O\n0.461679 0.749599 0.683121 O\n0.538321 0.250401 0.316879 O\n0.526685 0.186401 0.614794 O\n0.473315 0.813599 0.385206 O\n0.962838 0.761363 0.522239 O\n0.037162 0.238637 0.477761 O\n","nsites":24,"nelements":3,"elements":["Zn","Cr","O"],"chemical_system":"Cr-O-Zn","density":4.984781286646221,"density_atomic":0.08930088569080943,"volume":268.75433333434455,"volume_molar":6.743651771664096,"formula_full":"Zn2 Cr9 O13","formula_reduced":"Zn2Cr9O13","formula_anonymous":"A2B9C13","energy":-175.39649619,"energy_per_atom":-7.30818734125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-148.47449619,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4010475,"is_theoretical":true,"updated_at":"2021-11-28T01:35:10.396000Z","spacegroup":2},{"id":"mp-761211","created_at":"2022-09-04T14:40:43.043600Z","structure_string":"Li6 Fe8 B8 O24\n1.0\n5.246863 0.000000 0.000000\n-2.614042 -4.557509 0.000000\n-0.492312 0.274501 -20.271782\nLi Fe B O\n6 8 8 24\ndirect\n0.324899 0.343430 0.918871 Li\n0.347163 0.326082 0.169621 Li\n0.329728 0.352051 0.418785 Li\n0.658396 0.649502 0.790267 Li\n0.658948 0.661608 0.546440 Li\n0.656859 0.668495 0.047695 Li\n0.323462 0.998472 0.808981 Fe\n0.324921 0.987973 0.308403 Fe\n0.992334 0.673744 0.935121 Fe\n0.996167 0.683717 0.434559 Fe\n0.010628 0.323792 0.560841 Fe\n0.993786 0.324322 0.059536 Fe\n0.670220 0.007538 0.682375 Fe\n0.678989 0.991354 0.186834 Fe\n0.662393 0.000943 0.936404 B\n0.666976 0.007828 0.436201 B\n0.995376 0.333166 0.810185 B\n0.992876 0.328334 0.312727 B\n0.000644 0.666813 0.685882 B\n0.999918 0.658273 0.185955 B\n0.332904 0.995289 0.560949 B\n0.328604 0.996867 0.061568 B\n0.746435 0.073034 0.787378 O\n0.724820 0.097224 0.291017 O\n0.930389 0.254506 0.950823 O\n0.415292 0.019122 0.916633 O\n0.928837 0.262721 0.452540 O\n0.421667 0.026534 0.413477 O\n0.968496 0.577385 0.825495 O\n0.355993 0.265240 0.557673 O\n0.018181 0.597616 0.328967 O\n0.342641 0.266711 0.067614 O\n0.264430 0.346491 0.818493 O\n0.233819 0.292456 0.320494 O\n0.754616 0.695221 0.690184 O\n0.734655 0.647488 0.181473 O\n0.641379 0.727746 0.942820 O\n0.976845 0.402377 0.666480 O\n0.644847 0.736062 0.444588 O\n0.027524 0.416607 0.169092 O\n0.580588 0.969193 0.581605 O\n0.579471 0.978641 0.077238 O\n0.073343 0.740920 0.542804 O\n0.068066 0.746532 0.041965 O\n0.274579 0.901454 0.703954 O\n0.253945 0.923739 0.207471 O\n","nsites":46,"nelements":4,"elements":["Li","Fe","B","O"],"chemical_system":"B-Fe-Li-O","density":3.284686986852006,"density_atomic":0.0948939762753477,"volume":484.7515280266556,"volume_molar":6.346178120438271,"formula_full":"Li6 Fe8 B8 O24","formula_reduced":"Li3Fe4(BO3)4","formula_anonymous":"A3B4C4D12","energy":-357.41781806,"energy_per_atom":-7.769952566521739,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.88181806,"band_gap":1.1102,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":33.999954,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.888000Z","spacegroup":1},{"id":"mp-28159","created_at":"2022-09-04T14:40:43.485126Z","structure_string":"As2 Br6 F12\n1.0\n5.787242 0.000000 0.000000\n1.026936 7.808505 0.000000\n1.352367 0.167943 9.865190\nAs Br F\n2 6 12\ndirect\n0.434047 0.785319 0.798829 As\n0.565953 0.214681 0.201171 As\n0.090879 0.388921 0.819989 Br\n0.909121 0.611079 0.180011 Br\n0.822062 0.205451 0.782664 Br\n0.177938 0.794549 0.217336 Br\n0.196790 0.771878 0.450069 Br\n0.803210 0.228122 0.549931 Br\n0.344839 0.207779 0.098136 F\n0.655161 0.792221 0.901864 F\n0.361421 0.296591 0.337617 F\n0.638579 0.703409 0.662383 F\n0.599797 0.430951 0.142193 F\n0.400203 0.569049 0.857807 F\n0.543896 0.001585 0.259979 F\n0.456104 0.998415 0.740021 F\n0.199405 0.775426 0.697426 F\n0.800595 0.224574 0.302574 F\n0.214967 0.862147 0.932878 F\n0.785033 0.137853 0.067122 F\n","nsites":20,"nelements":3,"elements":["As","Br","F"],"chemical_system":"As-Br-F","density":3.193085940019259,"density_atomic":0.04486265849521971,"volume":445.80505638405435,"volume_molar":13.42350400532256,"formula_full":"As2 Br6 F12","formula_reduced":"As(BrF2)3","formula_anonymous":"AB3C6","energy":-75.49818562,"energy_per_atom":-3.7749092810000002,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.95418562,"band_gap":1.6272,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.4e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.593000Z","spacegroup":2},{"id":"mp-26394","created_at":"2022-09-04T14:40:41.744652Z","structure_string":"Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n","nsites":76,"nelements":3,"elements":["Mn","P","O"],"chemical_system":"Mn-O-P","density":3.4856574852371423,"density_atomic":0.079028718052951,"volume":961.6757284241698,"volume_molar":7.620192897428795,"formula_full":"Mn16 P12 O48","formula_reduced":"Mn4(PO4)3","formula_anonymous":"A3B4C12","energy":-635.37406368,"energy_per_atom":-8.360185048421052,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-575.71006368,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":75.9986362,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.333000Z","spacegroup":62}]}