#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- _pd_phase_name 'Fe3O4_APBI_PBE' _cell_length_a 24.10922 _cell_length_b 8.40000 _cell_length_c 11.87939 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe Fe1 0.683237 0.627169 0.749967 Fe Fe2 0.683172 0.885500 0.499967 Fe Fe3 0.683172 0.885500 0.999967 Fe Fe4 0.683237 0.627169 0.249967 Fe Fe5 0.806247 0.380977 0.749967 Fe Fe6 0.806275 0.131569 0.499967 Fe Fe7 0.806275 0.131569 0.999967 Fe Fe8 0.806247 0.380977 0.249967 Fe Fe9 0.930812 0.632959 0.749967 Fe Fe10 0.930804 0.880352 0.499967 Fe Fe11 0.930804 0.880352 0.999967 Fe Fe12 0.930812 0.632959 0.249967 Fe Fe13 0.052638 0.384349 0.749967 Fe Fe14 0.052726 0.128961 0.499967 Fe Fe15 0.052726 0.128961 0.999967 Fe Fe16 0.052638 0.384349 0.249967 Fe Fe17 0.183171 0.385489 0.749967 Fe Fe18 0.183209 0.126834 0.999967 Fe Fe19 0.183171 0.385489 0.249967 Fe Fe20 0.183209 0.126834 0.499967 Fe Fe21 0.306300 0.880827 0.999967 Fe Fe22 0.306312 0.631507 0.749967 Fe Fe23 0.306300 0.880827 0.499967 Fe Fe24 0.306312 0.631507 0.249967 Fe Fe25 0.430769 0.132697 0.999967 Fe Fe26 0.430769 0.380048 0.749967 Fe Fe27 0.430769 0.380048 0.249967 Fe Fe28 0.430769 0.132697 0.499967 Fe Fe29 0.552630 0.884086 0.999967 Fe Fe30 0.552734 0.628758 0.749967 Fe Fe31 0.552734 0.628758 0.249967 Fe Fe32 0.552630 0.884086 0.499967 Fe Fe33 0.682039 0.256338 0.624899 Fe Fe34 0.682039 0.256338 0.875034 Fe Fe35 0.682039 0.256338 0.375034 Fe Fe36 0.682039 0.256338 0.124899 Fe Fe37 0.744294 0.006085 0.749967 Fe Fe38 0.744358 0.506698 0.499967 Fe Fe39 0.744358 0.506698 0.999967 Fe Fe40 0.744294 0.006085 0.249967 Fe Fe41 0.806432 0.756432 0.625000 Fe Fe42 0.806432 0.756432 0.874933 Fe Fe43 0.806432 0.756432 0.374933 Fe Fe44 0.806432 0.756432 0.125000 Fe Fe45 0.868962 0.005668 0.749967 Fe Fe46 0.868842 0.507509 0.499967 Fe Fe47 0.868842 0.507509 0.999967 Fe Fe48 0.868962 0.005668 0.249967 Fe Fe49 0.929600 0.256707 0.624893 Fe Fe50 0.929600 0.256707 0.875040 Fe Fe51 0.929600 0.256707 0.375040 Fe Fe52 0.929600 0.256707 0.124893 Fe Fe53 0.992967 0.006779 0.749967 Fe Fe54 0.992955 0.506557 0.499967 Fe Fe55 0.992955 0.506557 0.999967 Fe Fe56 0.992967 0.006779 0.249967 Fe Fe57 0.055664 0.756517 0.624943 Fe Fe58 0.055664 0.756517 0.874990 Fe Fe59 0.055664 0.756517 0.374990 Fe Fe60 0.055664 0.756517 0.124943 Fe Fe61 0.114588 0.030778 0.249967 Fe Fe62 0.114702 0.482137 0.999967 Fe Fe63 0.114702 0.482137 0.499967 Fe Fe64 0.114588 0.030778 0.749967 Fe Fe65 0.182057 0.756391 0.874855 Fe Fe66 0.182057 0.756391 0.625078 Fe Fe67 0.182057 0.756391 0.125078 Fe Fe68 0.182057 0.756391 0.374855 Fe Fe69 0.244302 0.505974 0.999967 Fe Fe70 0.244361 0.006639 0.749967 Fe Fe71 0.244302 0.505974 0.499967 Fe Fe72 0.244361 0.006639 0.249967 Fe Fe73 0.306366 0.256213 0.874923 Fe Fe74 0.306366 0.256213 0.125011 Fe Fe75 0.306366 0.256213 0.625011 Fe Fe76 0.306366 0.256213 0.374923 Fe Fe77 0.368858 0.505184 0.999967 Fe Fe78 0.368908 0.007289 0.749967 Fe Fe79 0.368908 0.007289 0.249967 Fe Fe80 0.368858 0.505184 0.499967 Fe Fe81 0.429617 0.756260 0.874983 Fe Fe82 0.429617 0.756260 0.124950 Fe Fe83 0.429617 0.756260 0.624950 Fe Fe84 0.429617 0.756260 0.374983 Fe Fe85 0.493011 0.506379 0.999967 Fe Fe86 0.492881 0.006323 0.749967 Fe Fe87 0.492881 0.006323 0.249967 Fe Fe88 0.493011 0.506379 0.499967 Fe Fe89 0.555633 0.256436 0.874916 Fe Fe90 0.555633 0.256436 0.125017 Fe Fe91 0.555633 0.256436 0.625017 Fe Fe92 0.555633 0.256436 0.374916 Fe Fe93 0.614698 0.530676 0.999967 Fe Fe94 0.614561 0.982203 0.749967 Fe Fe95 0.614561 0.982203 0.249967 Fe Fe96 0.614698 0.530676 0.499967 O O1 0.682383 0.015657 0.631694 O O2 0.682490 0.496994 0.618254 O O3 0.682383 0.015657 0.868239 O O4 0.682490 0.496994 0.381679 O O5 0.682490 0.496994 0.881679 O O6 0.682383 0.015657 0.368239 O O7 0.682490 0.496994 0.118254 O O8 0.682383 0.015657 0.131694 O O9 0.742027 0.252500 0.749967 O O10 0.742039 0.260001 0.499967 O O11 0.742039 0.260001 0.999967 O O12 0.742027 0.252500 0.249967 O O13 0.746298 0.759916 0.749967 O O14 0.746346 0.753133 0.499967 O O15 0.746346 0.753133 0.999967 O O16 0.746298 0.759916 0.249967 O O17 0.806411 0.002134 0.630338 O O18 0.806303 0.510625 0.619690 O O19 0.806411 0.002134 0.869595 O O20 0.806303 0.510625 0.380244 O O21 0.806303 0.510625 0.880244 O O22 0.806411 0.002134 0.369595 O O23 0.806303 0.510625 0.119690 O O24 0.806411 0.002134 0.130338 O O25 0.866224 0.760170 0.749967 O O26 0.866259 0.752952 0.499967 O O27 0.866259 0.752952 0.999967 O O28 0.866224 0.760170 0.249967 O O29 0.870538 0.252737 0.749967 O O30 0.870505 0.260202 0.499967 O O31 0.870505 0.260202 0.999967 O O32 0.870538 0.252737 0.249967 O O33 0.930478 0.010669 0.629641 O O34 0.930416 0.502641 0.620281 O O35 0.930478 0.010669 0.870292 O O36 0.930416 0.502641 0.379653 O O37 0.930416 0.502641 0.879653 O O38 0.930478 0.010669 0.370292 O O39 0.930416 0.502641 0.120281 O O40 0.930478 0.010669 0.129641 O O41 0.989690 0.251139 0.749967 O O42 0.989763 0.262166 0.499967 O O43 0.989763 0.262166 0.999967 O O44 0.989690 0.251139 0.249967 O O45 0.995459 0.761006 0.749967 O O46 0.995443 0.752304 0.499967 O O47 0.995443 0.752304 0.999967 O O48 0.995459 0.761006 0.249967 O O49 0.054725 0.999045 0.628726 O O50 0.054710 0.514006 0.621041 O O51 0.054725 0.999045 0.871207 O O52 0.054710 0.514006 0.378892 O O53 0.054710 0.514006 0.878892 O O54 0.054725 0.999045 0.371207 O O55 0.054710 0.514006 0.121041 O O56 0.054725 0.999045 0.128726 O O57 0.118722 0.733670 0.999967 O O58 0.118688 0.779172 0.749967 O O59 0.118688 0.779172 0.249967 O O60 0.118722 0.733670 0.499967 O O61 0.117302 0.250435 0.999967 O O62 0.117120 0.262527 0.749967 O O63 0.117120 0.262527 0.249967 O O64 0.117302 0.250435 0.499967 O O65 0.182444 0.515763 0.881638 O O66 0.182420 0.996964 0.868142 O O67 0.182420 0.996964 0.631791 O O68 0.182444 0.515763 0.118295 O O69 0.182444 0.515763 0.618295 O O70 0.182420 0.996964 0.131791 O O71 0.182444 0.515763 0.381638 O O72 0.182420 0.996964 0.368142 O O73 0.241983 0.752672 0.999967 O O74 0.242106 0.760034 0.749967 O O75 0.241983 0.752672 0.499967 O O76 0.242106 0.760034 0.249967 O O77 0.246227 0.259632 0.999967 O O78 0.246248 0.252820 0.749967 O O79 0.246248 0.252820 0.249967 O O80 0.246227 0.259632 0.499967 O O81 0.306401 0.010471 0.869689 O O82 0.306285 0.501939 0.880287 O O83 0.306285 0.501939 0.119646 O O84 0.306401 0.010471 0.630245 O O85 0.306401 0.010471 0.130245 O O86 0.306285 0.501939 0.619646 O O87 0.306401 0.010471 0.369689 O O88 0.306285 0.501939 0.380287 O O89 0.366151 0.259824 0.999967 O O90 0.366200 0.252695 0.749967 O O91 0.366200 0.252695 0.249967 O O92 0.366151 0.259824 0.499967 O O93 0.370529 0.752348 0.999967 O O94 0.370571 0.759975 0.749967 O O95 0.370571 0.759975 0.249967 O O96 0.370529 0.752348 0.499967 O O97 0.430451 0.510205 0.879731 O O98 0.430430 0.002308 0.870290 O O99 0.430451 0.510205 0.120203 O O100 0.430430 0.002308 0.629643 O O101 0.430430 0.002308 0.129643 O O102 0.430451 0.510205 0.620203 O O103 0.430430 0.002308 0.370290 O O104 0.430451 0.510205 0.379731 O O105 0.489724 0.750789 0.999967 O O106 0.489692 0.761694 0.749967 O O107 0.489692 0.761694 0.249967 O O108 0.489724 0.750789 0.499967 O O109 0.495440 0.260633 0.999967 O O110 0.495427 0.252136 0.749967 O O111 0.495427 0.252136 0.249967 O O112 0.495440 0.260633 0.499967 O O113 0.554759 0.498983 0.878808 O O114 0.554596 0.013843 0.871100 O O115 0.554759 0.498983 0.121126 O O116 0.554596 0.013843 0.628833 O O117 0.554596 0.013843 0.128833 O O118 0.554759 0.498983 0.621126 O O119 0.554596 0.013843 0.371100 O O120 0.554759 0.498983 0.378808 O O121 0.618735 0.279117 0.999967 O O122 0.618697 0.233503 0.749967 O O123 0.618697 0.233503 0.249967 O O124 0.618735 0.279117 0.499967 O O125 0.617166 0.762410 0.999967 O O126 0.617247 0.750415 0.749967 O O127 0.617247 0.750415 0.249967 O O128 0.617166 0.762410 0.499967