# generated using pymatgen data_LiFePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.16317527 _cell_length_b 10.16317527 _cell_length_c 16.64096360 _cell_angle_alpha 82.71422124 _cell_angle_beta 82.71422124 _cell_angle_gamma 58.74521276 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePO4 _chemical_formula_sum 'Li16 Fe16 P16 O64' _cell_volume 1453.74598579 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.88660000 0.26367600 0.12743800 1.0 Li Li1 1 0.76500300 0.94344200 0.62805900 1.0 Li Li2 1 0.94344200 0.76500300 0.12805900 1.0 Li Li3 1 0.00833800 0.82779100 0.37972200 1.0 Li Li4 1 0.51248300 0.37913300 0.37818900 1.0 Li Li5 1 0.26589300 0.38488500 0.62699100 1.0 Li Li6 1 0.00692400 0.32697700 0.37705600 1.0 Li Li7 1 0.44375700 0.76522300 0.12664200 1.0 Li Li8 1 0.26367600 0.88660000 0.62743800 1.0 Li Li9 1 0.87915700 0.51397300 0.87914500 1.0 Li Li10 1 0.37913300 0.51248300 0.87818900 1.0 Li Li11 1 0.32697700 0.00692400 0.87705600 1.0 Li Li12 1 0.76522300 0.44375700 0.62664200 1.0 Li Li13 1 0.38488500 0.26589300 0.12699100 1.0 Li Li14 1 0.82779100 0.00833800 0.87972200 1.0 Li Li15 1 0.51397300 0.87915700 0.37914500 1.0 Fe Fe16 1 0.07739700 0.75776600 0.75046000 1.0 Fe Fe17 1 0.81791800 0.69618200 0.50278800 1.0 Fe Fe18 1 0.13776300 0.31866100 0.00004000 1.0 Fe Fe19 1 0.07287400 0.25715200 0.75015500 1.0 Fe Fe20 1 0.81934700 0.19467900 0.50198500 1.0 Fe Fe21 1 0.63855900 0.31873500 0.00090100 1.0 Fe Fe22 1 0.69618200 0.81791800 0.00278800 1.0 Fe Fe23 1 0.57029300 0.20346700 0.75271900 1.0 Fe Fe24 1 0.75776600 0.07739700 0.25046000 1.0 Fe Fe25 1 0.70276700 0.57749100 0.25022500 1.0 Fe Fe26 1 0.57749100 0.70276700 0.75022500 1.0 Fe Fe27 1 0.31873500 0.63855900 0.50090100 1.0 Fe Fe28 1 0.25715200 0.07287400 0.25015500 1.0 Fe Fe29 1 0.31866100 0.13776300 0.50004000 1.0 Fe Fe30 1 0.20346700 0.57029300 0.25271900 1.0 Fe Fe31 1 0.19467900 0.81934700 0.00198500 1.0 P P32 1 0.41087900 0.55017500 0.68991200 1.0 P P33 1 0.98466400 0.17000400 0.93967900 1.0 P P34 1 0.17020300 0.48366400 0.43965800 1.0 P P35 1 0.04853900 0.40984200 0.18920300 1.0 P P36 1 0.48366400 0.17020300 0.93965800 1.0 P P37 1 0.91119000 0.60213500 0.69215500 1.0 P P38 1 0.55017500 0.41087900 0.18991200 1.0 P P39 1 0.66839500 0.03845400 0.44109000 1.0 P P40 1 0.90788600 0.10198500 0.69221500 1.0 P P41 1 0.03845400 0.66839500 0.94109000 1.0 P P42 1 0.66899200 0.53849100 0.44033000 1.0 P P43 1 0.53849100 0.66899200 0.94033000 1.0 P P44 1 0.10198500 0.90788600 0.19221500 1.0 P P45 1 0.17000400 0.98466400 0.43967900 1.0 P P46 1 0.60213500 0.91119000 0.19215500 1.0 P P47 1 0.40984200 0.04853900 0.68920300 1.0 O O48 1 0.15305700 0.84041600 0.44674900 1.0 O O49 1 0.84041600 0.15305700 0.94674900 1.0 O O50 1 0.39011000 0.43492800 0.17740100 1.0 O O51 1 0.74566300 0.93016500 0.18271400 1.0 O O52 1 0.63770100 0.19983700 0.45716000 1.0 O O53 1 0.60325200 0.82929200 0.11868500 1.0 O O54 1 0.92344200 0.74365400 0.01541600 1.0 O O55 1 0.63307000 0.01017800 0.92817400 1.0 O O56 1 0.53685500 0.56835400 0.19643000 1.0 O O57 1 0.01017800 0.63307000 0.42817400 1.0 O O58 1 0.32698500 0.16553900 0.61688700 1.0 O O59 1 0.45367800 0.07193200 0.19881000 1.0 O O60 1 0.78399600 0.97476100 0.36569700 1.0 O O61 1 0.19983700 0.63770100 0.95716000 1.0 O O62 1 0.15162500 0.34055100 0.44655400 1.0 O O63 1 0.66689200 0.32390200 0.11823700 1.0 O O64 1 0.43492800 0.39011000 0.67740100 1.0 O O65 1 0.03558000 0.56628600 0.19869000 1.0 O O66 1 0.51430800 0.55072200 0.42655600 1.0 O O67 1 0.80595700 0.60443100 0.76955700 1.0 O O68 1 0.56628600 0.03558000 0.69869000 1.0 O O69 1 0.34055100 0.15162500 0.94655400 1.0 O O70 1 0.30068300 0.11321400 0.76700700 1.0 O O71 1 0.74884700 0.42159700 0.51317200 1.0 O O72 1 0.80030100 0.10089600 0.76752000 1.0 O O73 1 0.30639700 0.61565100 0.76903800 1.0 O O74 1 0.48162700 0.28150200 0.86537700 1.0 O O75 1 0.95702200 0.07079600 0.20049100 1.0 O O76 1 0.83264100 0.09987300 0.61685500 1.0 O O77 1 0.28150200 0.48162700 0.36537700 1.0 O O78 1 0.00981900 0.13258000 0.42626400 1.0 O O79 1 0.55072200 0.51430800 0.92655600 1.0 O O80 1 0.51404300 0.05163100 0.42580600 1.0 O O81 1 0.28534200 0.98025800 0.36762500 1.0 O O82 1 0.24831500 0.92216300 0.18446800 1.0 O O83 1 0.23517800 0.98921400 0.51847700 1.0 O O84 1 0.09987300 0.83264100 0.11685500 1.0 O O85 1 0.98921400 0.23517800 0.01847700 1.0 O O86 1 0.56835400 0.53685500 0.69643000 1.0 O O87 1 0.61565100 0.30639700 0.26903800 1.0 O O88 1 0.97476100 0.78399600 0.86569700 1.0 O O89 1 0.98025800 0.28534200 0.86762500 1.0 O O90 1 0.77997500 0.47981900 0.36263600 1.0 O O91 1 0.42159700 0.74884700 0.01317200 1.0 O O92 1 0.69943300 0.63767000 0.95773900 1.0 O O93 1 0.74365400 0.92344200 0.51541600 1.0 O O94 1 0.24064600 0.48535000 0.51704000 1.0 O O95 1 0.60443100 0.80595700 0.26955700 1.0 O O96 1 0.05163100 0.51404300 0.92580600 1.0 O O97 1 0.92216300 0.24831500 0.68446800 1.0 O O98 1 0.11321400 0.30068300 0.26700700 1.0 O O99 1 0.07079600 0.95702200 0.70049100 1.0 O O100 1 0.10089600 0.80030100 0.26752000 1.0 O O101 1 0.13258000 0.00981900 0.92626400 1.0 O O102 1 0.93016500 0.74566300 0.68271400 1.0 O O103 1 0.47981900 0.77997500 0.86263600 1.0 O O104 1 0.48535000 0.24064600 0.01704000 1.0 O O105 1 0.43649700 0.88797900 0.67552300 1.0 O O106 1 0.16553900 0.32698500 0.11688700 1.0 O O107 1 0.82929200 0.60325200 0.61868500 1.0 O O108 1 0.32390200 0.66689200 0.61823700 1.0 O O109 1 0.07193200 0.45367800 0.69881000 1.0 O O110 1 0.63767000 0.69943300 0.45773900 1.0 O O111 1 0.88797900 0.43649700 0.17552300 1.0