{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-spacegroup&page=10170","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-spacegroup&page=10168","results":[{"id":"mp-1236024","created_at":"2022-09-04T14:46:32.857803Z","structure_string":"Ba2 Li1 Zn2 S2 O2\n1.0\n3.938055 0.030741 -0.656626\n-0.165018 6.165315 -0.555166\n1.225038 -0.653402 7.404286\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.582567 0.269077 0.189110 Ba\n0.582990 0.673113 0.816397 Ba\n0.579488 0.118734 0.569874 Li\n0.086036 0.767632 0.185843 Zn\n0.076253 0.190371 0.830726 Zn\n0.587472 0.795639 0.350288 S\n0.083024 0.329766 0.556587 S\n0.083384 0.473186 0.016407 O\n0.088785 0.965816 0.994028 O\n","nsites":9,"nelements":5,"elements":["Ba","Li","Zn","S","O"],"chemical_system":"Ba-Li-O-S-Zn","density":4.6082572083642335,"density_atomic":0.049113792059925006,"volume":183.2479151481292,"volume_molar":12.261608211095227,"formula_full":"Ba2 Li1 Zn2 S2 O2","formula_reduced":"Ba2LiZn2(SO)2","formula_anonymous":"AB2C2D2E2","energy":-42.4573321,"energy_per_atom":-4.717481344444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.0773321,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.9917651,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.272000Z","spacegroup":6},{"id":"mp-1073300","created_at":"2022-09-04T14:46:33.514242Z","structure_string":"Mg4 Si8\n1.0\n3.784472 0.000000 0.000000\n0.000000 6.143143 0.000000\n0.000000 2.113374 9.518919\nMg Si\n4 8\ndirect\n0.000000 0.876899 0.151186 Mg\n0.000000 0.575655 0.829798 Mg\n0.500000 0.970919 0.674926 Mg\n0.500000 0.480079 0.333939 Mg\n0.000000 0.099555 0.839975 Si\n0.500000 0.562008 0.044872 Si\n0.000000 0.122534 0.402438 Si\n0.500000 0.580106 0.601258 Si\n0.000000 0.335997 0.152910 Si\n0.500000 0.172846 0.980991 Si\n0.000000 0.336885 0.596056 Si\n0.500000 0.886830 0.391359 Si\n","nsites":12,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.415415885269454,"density_atomic":0.05422476686239167,"volume":221.30108978527971,"volume_molar":11.105885941902937,"formula_full":"Mg4 Si8","formula_reduced":"MgSi2","formula_anonymous":"AB2","energy":-47.67467074,"energy_per_atom":-3.9728892283333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-48.24267074,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014428,"is_theoretical":true,"updated_at":"2021-11-28T01:37:37.239000Z","spacegroup":6},{"id":"mp-779877","created_at":"2022-09-04T14:46:34.334751Z","structure_string":"Li6 Mn1 Fe5 B6 O18\n1.0\n6.280567 0.000000 0.000000\n0.000000 8.235830 0.000000\n0.000000 4.111723 7.144068\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.749505 0.715164 0.302056 Li\n0.250495 0.715164 0.302056 Li\n0.750597 0.984179 0.714106 Li\n0.249403 0.984179 0.714106 Li\n0.250716 0.301686 0.983785 Li\n0.749284 0.301686 0.983785 Li\n0.000000 0.626771 0.012842 Mn\n0.500000 0.633040 0.007205 Fe\n0.000000 0.359239 0.632936 Fe\n0.500000 0.360059 0.631714 Fe\n0.000000 0.007937 0.358993 Fe\n0.500000 0.008019 0.360336 Fe\n0.000000 0.002096 0.998260 B\n0.500000 0.999856 0.000070 B\n0.748249 0.666578 0.665512 B\n0.251751 0.666578 0.665512 B\n0.748447 0.332091 0.335015 B\n0.251553 0.332091 0.335015 B\n0.500000 0.890639 0.194289 O\n0.000000 0.890681 0.192623 O\n0.750092 0.860760 0.557547 O\n0.249908 0.860760 0.557547 O\n0.000000 0.920405 0.886265 O\n0.500000 0.915037 0.890752 O\n0.749922 0.558238 0.579808 O\n0.250078 0.558238 0.579808 O\n0.746097 0.580798 0.859207 O\n0.253903 0.580798 0.859207 O\n0.746678 0.526693 0.220912 O\n0.253322 0.526693 0.220912 O\n0.000000 0.196511 0.916408 O\n0.500000 0.194167 0.915206 O\n0.749615 0.218402 0.254618 O\n0.250385 0.218402 0.254618 O\n0.250028 0.253185 0.528485 O\n0.749972 0.253185 0.528485 O\n","nsites":36,"nelements":5,"elements":["Li","Mn","Fe","B","O"],"chemical_system":"B-Fe-Li-Mn-O","density":3.2743473680893698,"density_atomic":0.09742057635406899,"volume":369.5317903803017,"volume_molar":6.1815901582360855,"formula_full":"Li6 Mn1 Fe5 B6 O18","formula_reduced":"Li6MnFe5(BO3)6","formula_anonymous":"AB5C6D6E18","energy":-277.19449416000003,"energy_per_atom":-7.699847060000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-251.88049416,"band_gap":2.7977000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":24.9986713,"is_theoretical":true,"updated_at":"2021-11-28T01:37:29.048000Z","spacegroup":6},{"id":"mp-759248","created_at":"2022-09-04T14:46:35.190429Z","structure_string":"Fe18 O18 F18\n1.0\n3.118595 0.000000 0.000000\n0.000000 14.164934 0.000000\n0.000000 0.016026 14.241435\nFe O F\n18 18 18\ndirect\n0.000000 0.987022 0.003612 Fe\n0.000000 0.987808 0.667676 Fe\n0.000000 0.993493 0.341318 Fe\n0.500000 0.848257 0.834568 Fe\n0.500000 0.847628 0.501347 Fe\n0.500000 0.851622 0.174785 Fe\n0.000000 0.660226 0.008486 Fe\n0.000000 0.654301 0.669279 Fe\n0.000000 0.654924 0.336125 Fe\n0.500000 0.512893 0.502137 Fe\n0.500000 0.495007 0.817403 Fe\n0.500000 0.511838 0.170230 Fe\n0.000000 0.319862 0.002620 Fe\n0.000000 0.326971 0.675451 Fe\n0.000000 0.319234 0.336919 Fe\n0.500000 0.179195 0.834960 Fe\n0.500000 0.160971 0.484537 Fe\n0.500000 0.179418 0.169815 Fe\n0.500000 0.935766 0.730422 O\n0.500000 0.933107 0.397004 O\n0.500000 0.936035 0.066226 O\n0.000000 0.897070 0.899166 O\n0.000000 0.899258 0.564264 O\n0.000000 0.900989 0.234570 O\n0.500000 0.604891 0.734837 O\n0.500000 0.602062 0.397761 O\n0.500000 0.601629 0.062683 O\n0.000000 0.564211 0.565854 O\n0.000000 0.566344 0.230027 O\n0.000000 0.432742 0.765528 O\n0.500000 0.263809 0.726369 O\n0.500000 0.270672 0.400614 O\n0.500000 0.268624 0.064452 O\n0.000000 0.232928 0.896543 O\n0.000000 0.232446 0.231381 O\n0.000000 0.099946 0.432416 O\n0.000000 0.768577 0.767721 F\n0.000000 0.767497 0.433101 F\n0.000000 0.768436 0.101834 F\n0.500000 0.729775 0.934452 F\n0.500000 0.732747 0.267469 F\n0.500000 0.732397 0.600774 F\n0.000000 0.565660 0.898315 F\n0.000000 0.435849 0.432971 F\n0.000000 0.435143 0.100962 F\n0.500000 0.403147 0.936764 F\n0.500000 0.394778 0.595762 F\n0.500000 0.399617 0.266961 F\n0.000000 0.230104 0.563277 F\n0.000000 0.100419 0.768391 F\n0.000000 0.101980 0.099404 F\n0.500000 0.065460 0.933819 F\n0.500000 0.068653 0.603663 F\n0.500000 0.066561 0.262978 F\n","nsites":54,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.316033869164411,"density_atomic":0.08583540768813826,"volume":629.1110097151942,"volume_molar":7.0159167669826425,"formula_full":"Fe18 O18 F18","formula_reduced":"FeOF","formula_anonymous":"ABC","energy":-386.46688442,"energy_per_atom":-7.156794155925926,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.17688442,"band_gap":0.8936000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":90.0013906,"is_theoretical":true,"updated_at":"2021-11-28T01:37:32.468000Z","spacegroup":6},{"id":"mp-1228127","created_at":"2022-09-04T14:46:35.136725Z","structure_string":"Ca1 V6 O23\n1.0\n0.000000 3.676223 0.000000\n0.334919 0.000000 10.820520\n12.530858 0.000000 -1.118994\nCa V O\n1 6 23\ndirect\n0.250000 0.459631 0.237389 Ca\n0.250000 0.029640 0.788382 V\n0.750000 0.957727 0.205322 V\n0.250000 0.906928 0.552178 V\n0.750000 0.087965 0.437039 V\n0.250000 0.104621 0.038275 V\n0.750000 0.872637 0.946011 V\n0.250000 0.368051 0.719934 O\n0.750000 0.561181 0.317671 O\n0.250000 0.033030 0.446268 O\n0.750000 0.958733 0.547841 O\n0.250000 0.162890 0.917581 O\n0.750000 0.844263 0.081453 O\n0.250000 0.646900 0.171466 O\n0.750000 0.361405 0.821714 O\n0.250000 0.274415 0.118381 O\n0.750000 0.740094 0.881123 O\n0.250000 0.891302 0.696591 O\n0.750000 0.106060 0.296619 O\n0.250000 0.677575 0.676724 O\n0.750000 0.440097 0.341150 O\n0.250000 0.767186 0.499031 O\n0.750000 0.225613 0.493238 O\n0.250000 0.997166 0.168776 O\n0.750000 0.001793 0.827215 O\n0.250000 0.137467 0.704425 O\n0.750000 0.859816 0.297324 O\n0.250000 0.936110 0.949808 O\n0.750000 0.095305 0.060666 O\n0.250000 0.373400 0.059405 O\n","nsites":30,"nelements":3,"elements":["Ca","V","O"],"chemical_system":"Ca-O-V","density":2.371064140318102,"density_atomic":0.060019411195919366,"volume":499.83829234965333,"volume_molar":10.03365517922548,"formula_full":"Ca1 V6 O23","formula_reduced":"CaV6O23","formula_anonymous":"AB6C23","energy":-204.58953426,"energy_per_atom":-6.819651142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-190.68653426,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.001331,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.581000Z","spacegroup":6},{"id":"mp-1097034","created_at":"2022-09-04T14:46:35.271213Z","structure_string":"Li20 Si3 P3 S23 Cl1\n1.0\n8.850964 0.000000 0.000000\n0.000000 8.770290 0.000000\n0.000000 0.023990 12.771822\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.238327 0.774326 0.293281 Li\n0.765786 0.222735 0.286422 Li\n0.731759 0.727916 0.792971 Li\n0.268244 0.273325 0.795827 Li\n0.761673 0.774326 0.293281 Li\n0.234214 0.222735 0.286422 Li\n0.268241 0.727916 0.792971 Li\n0.731756 0.273325 0.795827 Li\n0.500000 0.001428 0.949334 Li\n0.500000 0.000362 0.431664 Li\n0.000000 0.503735 0.554320 Li\n0.000000 0.491727 0.037463 Li\n0.751750 0.750963 0.020482 Li\n0.235365 0.249521 0.031964 Li\n0.244456 0.734455 0.536237 Li\n0.754309 0.267787 0.535073 Li\n0.755544 0.734455 0.536237 Li\n0.245691 0.267787 0.535073 Li\n0.248250 0.750963 0.020482 Li\n0.764635 0.249521 0.031964 Li\n0.000000 0.499544 0.801641 Si\n0.000000 0.485652 0.316753 Si\n0.500000 0.999035 0.190050 Si\n0.500000 0.000416 0.686839 P\n0.000000 0.000324 0.502799 P\n0.500000 0.500911 0.004452 P\n0.806928 0.999074 0.411771 S\n0.193072 0.999074 0.411771 S\n0.500000 0.695673 0.911752 S\n0.500000 0.306875 0.913079 S\n0.308480 0.501530 0.094775 S\n0.691520 0.501530 0.094775 S\n0.000000 0.811475 0.597391 S\n0.000000 0.191032 0.594587 S\n0.702925 0.997780 0.095931 S\n0.297075 0.997780 0.095931 S\n0.500000 0.804329 0.596821 S\n0.500000 0.195764 0.595960 S\n0.201841 0.504094 0.402844 S\n0.798159 0.504094 0.402844 S\n0.000000 0.699511 0.901269 S\n0.000000 0.296197 0.898079 S\n0.308880 0.000660 0.777578 S\n0.691120 0.000660 0.777578 S\n0.500000 0.198102 0.284934 S\n0.500000 0.800788 0.286403 S\n0.802971 0.500367 0.703722 S\n0.197029 0.500367 0.703722 S\n0.000000 0.309783 0.205847 S\n0.000000 0.698275 0.215225 Cl\n","nsites":50,"nelements":5,"elements":["Li","Si","P","S","Cl"],"chemical_system":"Cl-Li-P-S-Si","density":1.82388717914777,"density_atomic":0.050432746368986564,"volume":991.4193376299515,"volume_molar":11.940933606787066,"formula_full":"Li20 Si3 P3 S23 Cl1","formula_reduced":"Li20Si3P3S23Cl","formula_anonymous":"AB3C3D20E23","energy":-231.42026104,"energy_per_atom":-4.6284052208,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-219.23726104,"band_gap":2.3724,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001318,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.786000Z","spacegroup":6},{"id":"mp-1222560","created_at":"2022-09-04T14:46:36.801845Z","structure_string":"Li3 Ni11 As7\n1.0\n0.000000 0.000000 -3.724544\n-4.658057 -8.116469 0.000000\n-4.674575 8.126000 0.000000\nLi Ni As\n3 11 7\ndirect\n0.500000 0.332524 0.666536 Li\n0.000000 0.666795 0.333600 Li\n0.500000 0.120158 0.901910 Li\n0.000000 0.882153 0.719192 Ni\n0.000000 0.282808 0.164026 Ni\n0.000000 0.834408 0.118995 Ni\n0.500000 0.954960 0.569538 Ni\n0.500000 0.430345 0.385402 Ni\n0.500000 0.615797 0.044503 Ni\n0.000000 0.380763 0.950333 Ni\n0.000000 0.051668 0.428498 Ni\n0.000000 0.568345 0.620767 Ni\n0.500000 0.092732 0.215199 Ni\n0.500000 0.784129 0.878647 Ni\n0.500000 0.709172 0.586208 As\n0.500000 0.421682 0.128162 As\n0.500000 0.877223 0.292002 As\n0.000000 0.995981 0.002863 As\n0.000000 0.127657 0.704588 As\n0.000000 0.290202 0.418398 As\n0.000000 0.580498 0.870633 As\n","nsites":21,"nelements":3,"elements":["Li","Ni","As"],"chemical_system":"As-Li-Ni","density":7.005290117793995,"density_atomic":0.07439100816893664,"volume":282.29218176893784,"volume_molar":8.09525359076214,"formula_full":"Li3 Ni11 As7","formula_reduced":"Li3Ni11As7","formula_anonymous":"A3B7C11","energy":-110.35176208,"energy_per_atom":-5.254845813333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.35176208,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004764,"is_theoretical":true,"updated_at":"2021-11-28T01:37:37.670000Z","spacegroup":6},{"id":"mp-693144","created_at":"2022-09-04T14:46:36.533739Z","structure_string":"Na18 Ca2 Ta18 Ti2 O60\n1.0\n38.535959 0.000000 0.000000\n0.000000 5.761518 0.000000\n0.000000 0.151041 5.795981\nNa Ca Ta Ti O\n18 2 18 2 60\ndirect\n0.897909 0.029495 0.957510 Na\n0.701989 0.969992 0.969166 Na\n0.500000 0.001934 0.960967 Na\n0.298011 0.969992 0.969166 Na\n0.102091 0.029495 0.957510 Na\n0.699952 0.473962 0.478587 Na\n0.892750 0.370927 0.571339 Na\n0.500000 0.499024 0.459500 Na\n0.300048 0.473962 0.478587 Na\n0.107250 0.370927 0.571339 Na\n0.797728 0.405866 0.578428 Na\n0.399380 0.492081 0.458391 Na\n0.600620 0.492081 0.458391 Na\n0.202272 0.405866 0.578428 Na\n0.802337 0.949924 0.932992 Na\n0.600400 0.997315 0.959873 Na\n0.399600 0.997315 0.959873 Na\n0.197663 0.949924 0.932992 Na\n0.000000 0.325900 0.452095 Ca\n0.000000 0.967363 0.043742 Ca\n0.853154 0.884828 0.411282 Ta\n0.550027 0.999174 0.475115 Ta\n0.349060 0.989404 0.479399 Ta\n0.248664 0.953699 0.498983 Ta\n0.146846 0.884828 0.411282 Ta\n0.948343 0.505751 0.034341 Ta\n0.051657 0.505751 0.034341 Ta\n0.751769 0.453664 0.021374 Ta\n0.850395 0.448642 0.072654 Ta\n0.550190 0.499587 0.975284 Ta\n0.449810 0.499587 0.975284 Ta\n0.149605 0.448642 0.072654 Ta\n0.650106 0.494831 0.977327 Ta\n0.349894 0.494831 0.977327 Ta\n0.248231 0.453664 0.021374 Ta\n0.751336 0.953699 0.498983 Ta\n0.449973 0.999174 0.475115 Ta\n0.650940 0.989404 0.479399 Ta\n0.950698 0.791020 0.583082 Ti\n0.049302 0.791020 0.583082 Ti\n0.000000 0.903551 0.535885 O\n0.804635 0.960103 0.501117 O\n0.600382 0.952484 0.526113 O\n0.399618 0.952484 0.526113 O\n0.195365 0.960103 0.501117 O\n0.897011 0.894949 0.574554 O\n0.655033 0.762898 0.772335 O\n0.455765 0.758124 0.760924 O\n0.948413 0.857355 0.887002 O\n0.749349 0.714154 0.740375 O\n0.250651 0.714154 0.740375 O\n0.051587 0.857355 0.887002 O\n0.344967 0.762898 0.772335 O\n0.544235 0.758124 0.760924 O\n0.102989 0.894949 0.574554 O\n0.937186 0.672953 0.302711 O\n0.856461 0.800713 0.085380 O\n0.745341 0.760381 0.248157 O\n0.655388 0.744710 0.271940 O\n0.455264 0.760778 0.260262 O\n0.143539 0.800713 0.085380 O\n0.344612 0.744710 0.271940 O\n0.254659 0.760381 0.248157 O\n0.544736 0.760778 0.260262 O\n0.062814 0.672953 0.302711 O\n0.000000 0.578136 0.088035 O\n0.800350 0.536755 0.034129 O\n0.399844 0.557888 0.022964 O\n0.600156 0.557888 0.022964 O\n0.199650 0.536755 0.034129 O\n0.700509 0.459206 0.019741 O\n0.900087 0.457434 0.961174 O\n0.500000 0.450726 0.027472 O\n0.299491 0.459206 0.019741 O\n0.099913 0.457434 0.961174 O\n0.041719 0.478336 0.688146 O\n0.958281 0.478336 0.688146 O\n0.755734 0.209674 0.808561 O\n0.842853 0.254213 0.827984 O\n0.444704 0.264843 0.756114 O\n0.645496 0.271424 0.746308 O\n0.555296 0.264843 0.756114 O\n0.354504 0.271424 0.746308 O\n0.244266 0.209674 0.808561 O\n0.157147 0.254213 0.827984 O\n0.958173 0.219847 0.185094 O\n0.041827 0.219847 0.185094 O\n0.863081 0.193074 0.274277 O\n0.354010 0.239069 0.250002 O\n0.754033 0.260110 0.299954 O\n0.556229 0.253207 0.256407 O\n0.645990 0.239069 0.250002 O\n0.443771 0.253207 0.256407 O\n0.136919 0.193074 0.274277 O\n0.245967 0.260110 0.299954 O\n0.844589 0.563461 0.432510 O\n0.701535 0.036231 0.528833 O\n0.500000 0.064301 0.515916 O\n0.298465 0.036231 0.528833 O\n0.155411 0.563461 0.432510 O\n","nsites":100,"nelements":5,"elements":["Na","Ca","Ta","Ti","O"],"chemical_system":"Ca-Na-O-Ta-Ti","density":6.202530812955166,"density_atomic":0.07770875528058291,"volume":1286.8562832969094,"volume_molar":7.7496296759044245,"formula_full":"Na18 Ca2 Ta18 Ti2 O60","formula_reduced":"Na9CaTa9TiO30","formula_anonymous":"ABC9D9E30","energy":-856.58128892,"energy_per_atom":-8.5658128892,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-815.36128892,"band_gap":2.5386999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1418744,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.940000Z","spacegroup":6},{"id":"mp-766535","created_at":"2022-09-04T14:46:36.864386Z","structure_string":"Li12 V3 Fe1 P4 C4 O28\n1.0\n6.599272 0.000000 0.000000\n0.000000 8.484565 0.000000\n0.000000 0.892971 9.972059\nLi V Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905854 0.619221 Li\n0.000000 0.906957 0.119457 Li\n0.221919 0.722898 0.876482 Li\n0.778081 0.722898 0.876482 Li\n0.221186 0.723810 0.376744 Li\n0.778814 0.723810 0.376744 Li\n0.724982 0.276591 0.623658 Li\n0.275018 0.276591 0.623658 Li\n0.723450 0.276303 0.123349 Li\n0.276550 0.276303 0.123349 Li\n0.500000 0.093505 0.881045 Li\n0.500000 0.091801 0.380674 Li\n0.500000 0.670016 0.603719 V\n0.500000 0.670112 0.103303 V\n0.000000 0.330124 0.896370 V\n0.000000 0.334569 0.394732 Fe\n0.000000 0.588678 0.640293 P\n0.000000 0.588991 0.139985 P\n0.500000 0.410796 0.859662 P\n0.500000 0.411071 0.359589 P\n0.500000 0.965802 0.649935 C\n0.500000 0.965617 0.150012 C\n0.000000 0.034348 0.850131 C\n0.000000 0.034510 0.350992 C\n0.500000 0.925770 0.527522 O\n0.000000 0.887939 0.823007 O\n0.500000 0.925909 0.027448 O\n0.500000 0.852386 0.746927 O\n0.000000 0.887880 0.321831 O\n0.500000 0.852149 0.246854 O\n0.183015 0.691537 0.586528 O\n0.816985 0.691537 0.586528 O\n0.183120 0.691735 0.086542 O\n0.816880 0.691735 0.086542 O\n0.500000 0.578318 0.909340 O\n0.000000 0.571188 0.797241 O\n0.500000 0.578230 0.409730 O\n0.000000 0.570740 0.296680 O\n0.500000 0.429238 0.703081 O\n0.000000 0.421273 0.591309 O\n0.500000 0.429037 0.202916 O\n0.000000 0.421829 0.089968 O\n0.317093 0.308044 0.913505 O\n0.682907 0.308044 0.913505 O\n0.685331 0.309502 0.412635 O\n0.314669 0.309502 0.412635 O\n0.000000 0.147642 0.753346 O\n0.500000 0.112114 0.676937 O\n0.000000 0.147996 0.254215 O\n0.000000 0.074045 0.972696 O\n0.500000 0.111845 0.177214 O\n0.000000 0.070885 0.473731 O\n","nsites":52,"nelements":6,"elements":["Li","V","Fe","P","C","O"],"chemical_system":"C-Fe-Li-O-P-V","density":2.7119242348946826,"density_atomic":0.0931307057856991,"volume":558.3550512293549,"volume_molar":6.46633213953882,"formula_full":"Li12 V3 Fe1 P4 C4 O28","formula_reduced":"Li12V3FeP4(CO7)4","formula_anonymous":"AB3C4D4E12F28","energy":-381.07392067,"energy_per_atom":-7.328344628269231,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-354.48192067,"band_gap":2.3246,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.9890407,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.517000Z","spacegroup":6},{"id":"mp-1178117","created_at":"2022-09-04T14:46:37.109137Z","structure_string":"Li12 Fe3 Co1 P4 C4 O28\n1.0\n6.483041 0.000000 0.000000\n0.000000 8.497186 0.000000\n0.000000 0.911514 9.989230\nLi Fe Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905067 0.619383 Li\n0.000000 0.903023 0.117255 Li\n0.228370 0.725335 0.875697 Li\n0.771630 0.725335 0.875697 Li\n0.228045 0.725109 0.374546 Li\n0.771955 0.725109 0.374546 Li\n0.728149 0.274379 0.623318 Li\n0.271851 0.274379 0.623318 Li\n0.728464 0.274891 0.126284 Li\n0.271536 0.274891 0.126284 Li\n0.500000 0.094834 0.881351 Li\n0.500000 0.094462 0.381096 Li\n0.500000 0.666355 0.605300 Fe\n0.500000 0.665882 0.106652 Fe\n0.000000 0.333163 0.893714 Fe\n0.000000 0.333693 0.395110 Co\n0.000000 0.587511 0.638860 P\n0.000000 0.586813 0.141731 P\n0.500000 0.411666 0.859391 P\n0.500000 0.411363 0.359628 P\n0.500000 0.965828 0.650226 C\n0.500000 0.965945 0.150096 C\n0.000000 0.034050 0.850171 C\n0.000000 0.037840 0.350538 C\n0.500000 0.929255 0.527635 O\n0.000000 0.887550 0.821569 O\n0.500000 0.929122 0.027612 O\n0.500000 0.851961 0.746911 O\n0.000000 0.892245 0.320065 O\n0.500000 0.852398 0.246991 O\n0.186666 0.690610 0.585517 O\n0.813334 0.690610 0.585517 O\n0.186453 0.690630 0.088768 O\n0.813547 0.690630 0.088768 O\n0.500000 0.578058 0.909557 O\n0.000000 0.570216 0.795045 O\n0.500000 0.578503 0.408422 O\n0.000000 0.567972 0.298128 O\n0.500000 0.428804 0.703118 O\n0.000000 0.421121 0.588480 O\n0.500000 0.428121 0.203155 O\n0.000000 0.421613 0.090472 O\n0.313136 0.309076 0.912928 O\n0.686864 0.309076 0.912928 O\n0.687358 0.308834 0.412821 O\n0.312642 0.308834 0.412821 O\n0.000000 0.147273 0.753340 O\n0.500000 0.111681 0.678858 O\n0.000000 0.153683 0.255808 O\n0.000000 0.070226 0.972640 O\n0.500000 0.111884 0.178575 O\n0.000000 0.073091 0.473359 O\n","nsites":52,"nelements":6,"elements":["Li","Fe","Co","P","C","O"],"chemical_system":"C-Co-Fe-Li-O-P","density":2.8054159412213027,"density_atomic":0.09449687306421127,"volume":550.2827587180122,"volume_molar":6.372846597694205,"formula_full":"Li12 Fe3 Co1 P4 C4 O28","formula_reduced":"Li12Fe3CoP4(CO7)4","formula_anonymous":"AB3C4D4E12F28","energy":-373.55885188,"energy_per_atom":-7.183824074615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-345.91685188,"band_gap":2.1716999999999995,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.821000Z","spacegroup":6},{"id":"mp-756099","created_at":"2022-09-04T14:46:37.269243Z","structure_string":"Mn3 Sn1 P4 O16\n1.0\n4.998344 0.027572 0.000006\n0.058376 10.039112 -0.000503\n0.000009 -0.000305 6.079242\nMn Sn P O\n3 1 4 16\ndirect\n0.075738 0.711443 0.750063 Mn\n0.450856 0.220464 0.750145 Mn\n0.584742 0.784864 0.249940 Mn\n0.953663 0.281559 0.249961 Sn\n0.096638 0.603808 0.250036 P\n0.392657 0.095318 0.250028 P\n0.587741 0.893110 0.749965 P\n0.917783 0.410425 0.749964 P\n0.165859 0.451858 0.249974 O\n0.233796 0.671025 0.049807 O\n0.233733 0.671009 0.450303 O\n0.216489 0.388759 0.750021 O\n0.281448 0.869987 0.750020 O\n0.238892 0.166598 0.054484 O\n0.238921 0.166610 0.445510 O\n0.358657 0.944663 0.249994 O\n0.641000 0.041383 0.749990 O\n0.729394 0.821988 0.550058 O\n0.729436 0.821994 0.949870 O\n0.694048 0.126797 0.249945 O\n0.789334 0.620844 0.249970 O\n0.773318 0.338075 0.549051 O\n0.773296 0.338056 0.950888 O\n0.842568 0.559364 0.750011 O\n","nsites":24,"nelements":4,"elements":["Mn","Sn","P","O"],"chemical_system":"Mn-O-P-Sn","density":3.6113858855738448,"density_atomic":0.07867817905471053,"volume":305.04010499926665,"volume_molar":7.654143540628182,"formula_full":"Mn3 Sn1 P4 O16","formula_reduced":"Mn3Sn(PO4)4","formula_anonymous":"AB3C4D16","energy":-191.17322865,"energy_per_atom":-7.96555119375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.17722865,"band_gap":0.1352999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.0042878,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.828000Z","spacegroup":6},{"id":"mp-1218788","created_at":"2022-09-04T14:46:37.784527Z","structure_string":"Sr2 Mn3 B2 O10\n1.0\n0.000000 3.392951 0.000000\n0.379701 0.000000 5.797345\n10.658913 0.000000 -0.298870\nSr Mn B O\n2 3 2 10\ndirect\n0.500000 0.148507 0.318286 Sr\n0.000000 0.979756 0.005164 Sr\n0.500000 0.477336 0.991212 Mn\n0.500000 0.814426 0.709738 Mn\n0.000000 0.547125 0.506066 Mn\n0.000000 0.658498 0.227812 B\n0.000000 0.311258 0.759078 B\n0.000000 0.530775 0.689032 O\n0.000000 0.490224 0.324297 O\n0.000000 0.591123 0.102434 O\n0.000000 0.347546 0.886499 O\n0.500000 0.764894 0.886231 O\n0.500000 0.216935 0.090718 O\n0.000000 0.886138 0.251087 O\n0.000000 0.090797 0.713187 O\n0.500000 0.780283 0.526377 O\n0.500000 0.364379 0.512781 O\n","nsites":17,"nelements":4,"elements":["Sr","Mn","B","O"],"chemical_system":"B-Mn-O-Sr","density":4.12409429789389,"density_atomic":0.08093426671362414,"volume":210.04700098355607,"volume_molar":7.440780036110783,"formula_full":"Sr2 Mn3 B2 O10","formula_reduced":"Sr2Mn3(BO5)2","formula_anonymous":"A2B2C3D10","energy":-134.92545259,"energy_per_atom":-7.936791328823529,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.05145259,"band_gap":0.0082999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.9994269,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.115000Z","spacegroup":6}]}