# # This is the geometry file that corresponds to the current relaxation step. # If you do not want this file to be written, set the "write_restart_geometry" flag to .false. # aims_uuid : C8E6A4E7-9533-417D-A957-1ADAC831EF3A # lattice_vector 17.54576683 0.00000000 0.00000000 lattice_vector -8.75747716 15.21794638 0.00000000 lattice_vector 0.00000000 0.00000000 30.00000000 atom_frac 0.09955047 0.09999543 0.49999741 Fe atom_frac 0.09952470 0.29997419 0.49999385 Fe atom_frac 0.09954474 0.50003599 0.50000007 Fe atom_frac 0.09956278 0.70003112 0.49999592 Fe atom_frac 0.09957226 0.89999390 0.49999750 Fe atom_frac 0.29957249 0.10000128 0.49999879 Fe atom_frac 0.29958885 0.30001327 0.49999470 Fe atom_frac 0.29960332 0.50000893 0.50000322 Fe atom_frac 0.29951876 0.69999067 0.49999959 Fe atom_frac 0.29951199 0.90000992 0.49999928 Fe atom_frac 0.49955707 0.10004833 0.49999574 Fe atom_frac 0.49956833 0.30000727 0.49999356 Fe atom_frac 0.49959063 0.50003800 0.50000000 Fe atom_frac 0.49960267 0.69999130 0.49999832 Fe atom_frac 0.49959307 0.90003284 0.49999900 Fe atom_frac 0.69958513 0.10001830 0.50000044 Fe atom_frac 0.69952072 0.29998341 0.49999215 Fe atom_frac 0.69949441 0.49999289 0.50000220 Fe atom_frac 0.69950328 0.69997038 0.50000213 Fe atom_frac 0.69954573 0.89999268 0.50000235 Fe atom_frac 0.89951349 0.10001898 0.49999995 Fe atom_frac 0.89949741 0.29993368 0.49999304 Fe atom_frac 0.89955076 0.50001739 0.49999896 Fe atom_frac 0.89954605 0.69999952 0.49999811 Fe atom_frac 0.89953188 0.89999874 0.50000014 Fe atom_frac 0.03329269 0.16760909 0.54695327 Cl atom_frac 0.03329057 0.36762481 0.54694036 Cl atom_frac 0.03330718 0.56764520 0.54695782 Cl atom_frac 0.03330413 0.76762361 0.54695946 Cl atom_frac 0.03330846 0.96761084 0.54695120 Cl atom_frac 0.23332013 0.16762929 0.54694958 Cl atom_frac 0.23330924 0.36761623 0.54694713 Cl atom_frac 0.23331559 0.56761460 0.54695158 Cl atom_frac 0.23330956 0.76763609 0.54696074 Cl atom_frac 0.23330976 0.96763751 0.54696608 Cl atom_frac 0.43331027 0.16764064 0.54696248 Cl atom_frac 0.43333127 0.36763834 0.54695288 Cl atom_frac 0.43332673 0.56762673 0.54696726 Cl atom_frac 0.43331671 0.76762264 0.54693952 Cl atom_frac 0.43330290 0.96763397 0.54694294 Cl atom_frac 0.63330786 0.16761735 0.54695612 Cl atom_frac 0.63330426 0.36761793 0.54696074 Cl atom_frac 0.63330510 0.56762449 0.54697722 Cl atom_frac 0.63331914 0.76762909 0.54697104 Cl atom_frac 0.63332188 0.96763400 0.54696171 Cl atom_frac 0.83329910 0.16762069 0.54697919 Cl atom_frac 0.83329910 0.36761877 0.54694509 Cl atom_frac 0.83328097 0.56761637 0.54695174 Cl atom_frac 0.83328901 0.76761634 0.54695256 Cl atom_frac 0.83330416 0.96762875 0.54695785 Cl atom_frac 0.16580044 0.03238294 0.45304803 Cl atom_frac 0.16580804 0.23238479 0.45304991 Cl atom_frac 0.16580436 0.43239150 0.45306382 Cl atom_frac 0.16578042 0.63239004 0.45303861 Cl atom_frac 0.16579016 0.83238737 0.45302954 Cl atom_frac 0.36580138 0.03238365 0.45304087 Cl atom_frac 0.36580706 0.23238027 0.45304218 Cl atom_frac 0.36582168 0.43238840 0.45304320 Cl atom_frac 0.36581343 0.63239589 0.45305577 Cl atom_frac 0.36580141 0.83239730 0.45306117 Cl atom_frac 0.56580657 0.03240614 0.45305023 Cl atom_frac 0.56579144 0.23239427 0.45302792 Cl atom_frac 0.56577816 0.43238146 0.45303540 Cl atom_frac 0.56579956 0.63237733 0.45302589 Cl atom_frac 0.56580041 0.83238045 0.45304591 Cl atom_frac 0.76578332 0.03236965 0.45303952 Cl atom_frac 0.76577546 0.23237908 0.45303365 Cl atom_frac 0.76578050 0.43239028 0.45305378 Cl atom_frac 0.76578504 0.63238299 0.45304962 Cl atom_frac 0.76578199 0.83236892 0.45304967 Cl atom_frac 0.96577734 0.03238634 0.45305441 Cl atom_frac 0.96578342 0.23237475 0.45303454 Cl atom_frac 0.96577392 0.43235769 0.45305659 Cl atom_frac 0.96579768 0.63239038 0.45304447 Cl atom_frac 0.96579413 0.83238956 0.45305181 Cl # # What follows is the current estimated Hessian matrix constructed by the BFGS algorithm. # This is NOT the true Hessian matrix of the system. # If you do not want this information here, switch it off using the "hessian_to_restart_geometry" keyword. #