XYZ coordinates from all studied species Ni54O54 – QM xyz coordinates Ni 27.04000000000000 27.04000000000000 29.12000000000000 Ni 27.04000000000000 27.04000000000000 33.28000000000000 Ni 27.04000000000000 29.12000000000000 31.20000000000000 Ni 27.04000000000000 31.20000000000000 29.12000000000000 Ni 27.04000000000000 31.20000000000000 33.28000000000000 Ni 27.04000000000000 33.28000000000000 31.20000000000000 Ni 27.04000000000000 35.35999999999999 29.12000000000000 Ni 27.04000000000000 35.35999999999999 33.28000000000000 Ni 27.04000000000000 37.43999999999999 31.20000000000000 Ni 29.12000000000000 27.04000000000000 31.20000000000000 Ni 29.12000000000000 29.12000000000000 29.12000000000000 Ni 29.12000000000000 29.12000000000000 33.28000000000000 Ni 29.12000000000000 31.20000000000000 31.20000000000000 Ni 29.12000000000000 33.28000000000000 29.12000000000000 Ni 29.12000000000000 33.28000000000000 33.28000000000000 Ni 29.12000000000000 35.35999999999999 31.20000000000000 Ni 29.12000000000000 37.43999999999999 29.12000000000000 Ni 29.12000000000000 37.43999999999999 33.28000000000000 Ni 31.20000000000000 27.04000000000000 29.12000000000000 Ni 31.20000000000000 27.04000000000000 33.28000000000000 Ni 31.20000000000000 29.12000000000000 31.20000000000000 Ni 31.20000000000000 31.20000000000000 29.12000000000000 Ni 31.20000000000000 31.20000000000000 33.28000000000000 Ni 31.20000000000000 33.28000000000000 31.20000000000000 Ni 31.20000000000000 35.35999999999999 29.12000000000000 Ni 31.20000000000000 35.35999999999999 33.28000000000000 Ni 31.20000000000000 37.43999999999999 31.20000000000000 Ni 33.28000000000000 27.04000000000000 31.20000000000000 Ni 33.28000000000000 29.12000000000000 29.12000000000000 Ni 33.28000000000000 29.12000000000000 33.28000000000000 Ni 33.28000000000000 31.20000000000000 31.20000000000000 Ni 33.28000000000000 33.28000000000000 29.12000000000000 Ni 33.28000000000000 33.28000000000000 33.28000000000000 Ni 33.28000000000000 35.35999999999999 31.20000000000000 Ni 33.28000000000000 37.43999999999999 29.12000000000000 Ni 33.28000000000000 37.43999999999999 33.28000000000000 Ni 35.35999999999999 27.04000000000000 29.12000000000000 Ni 35.35999999999999 27.04000000000000 33.28000000000000 Ni 35.35999999999999 29.12000000000000 31.20000000000000 Ni 35.35999999999999 31.20000000000000 29.12000000000000 Ni 35.35999999999999 31.20000000000000 33.28000000000000 Ni 35.35999999999999 33.28000000000000 31.20000000000000 Ni 35.35999999999999 35.35999999999999 29.12000000000000 Ni 35.35999999999999 35.35999999999999 33.28000000000000 Ni 35.35999999999999 37.43999999999999 31.20000000000000 Ni 37.43999999999999 27.04000000000000 31.20000000000000 Ni 37.43999999999999 29.12000000000000 29.12000000000000 Ni 37.43999999999999 29.12000000000000 33.28000000000000 Ni 37.43999999999999 31.20000000000000 31.20000000000000 Ni 37.43999999999999 33.28000000000000 29.12000000000000 Ni 37.43999999999999 33.28000000000000 33.28000000000000 Ni 37.43999999999999 35.35999999999999 31.20000000000000 Ni 37.43999999999999 37.43999999999999 29.12000000000000 Ni 37.43999999999999 37.43999999999999 33.28000000000000 O 27.04000000000000 27.04000000000000 31.20000000000000 O 27.04000000000000 29.12000000000000 29.12000000000000 O 27.04000000000000 29.12000000000000 33.28000000000000 O 27.04000000000000 31.20000000000000 31.20000000000000 O 27.04000000000000 33.28000000000000 29.12000000000000 O 27.04000000000000 33.28000000000000 33.28000000000000 O 27.04000000000000 35.35999999999999 31.20000000000000 O 27.04000000000000 37.43999999999999 29.12000000000000 O 27.04000000000000 37.43999999999999 33.28000000000000 O 29.12000000000000 27.04000000000000 29.12000000000000 O 29.12000000000000 27.04000000000000 33.28000000000000 O 29.12000000000000 29.12000000000000 31.20000000000000 O 29.12000000000000 31.20000000000000 29.12000000000000 O 29.12000000000000 31.20000000000000 33.28000000000000 O 29.12000000000000 33.28000000000000 31.20000000000000 O 29.12000000000000 35.35999999999999 29.12000000000000 O 29.12000000000000 35.35999999999999 33.28000000000000 O 29.12000000000000 37.43999999999999 31.20000000000000 O 31.20000000000000 27.04000000000000 31.20000000000000 O 31.20000000000000 29.12000000000000 29.12000000000000 O 31.20000000000000 29.12000000000000 33.28000000000000 O 31.20000000000000 31.20000000000000 31.20000000000000 O 31.20000000000000 33.28000000000000 29.12000000000000 O 31.20000000000000 33.28000000000000 33.28000000000000 O 31.20000000000000 35.35999999999999 31.20000000000000 O 31.20000000000000 37.43999999999999 29.12000000000000 O 31.20000000000000 37.43999999999999 33.28000000000000 O 33.28000000000000 27.04000000000000 29.12000000000000 O 33.28000000000000 27.04000000000000 33.28000000000000 O 33.28000000000000 29.12000000000000 31.20000000000000 O 33.28000000000000 31.20000000000000 29.12000000000000 O 33.28000000000000 31.20000000000000 33.28000000000000 O 33.28000000000000 33.28000000000000 31.20000000000000 O 33.28000000000000 35.35999999999999 29.12000000000000 O 33.28000000000000 35.35999999999999 33.28000000000000 O 33.28000000000000 37.43999999999999 31.20000000000000 O 35.35999999999999 27.04000000000000 31.20000000000000 O 35.35999999999999 29.12000000000000 29.12000000000000 O 35.35999999999999 29.12000000000000 33.28000000000000 O 35.35999999999999 31.20000000000000 31.20000000000000 O 35.35999999999999 33.28000000000000 29.12000000000000 O 35.35999999999999 33.28000000000000 33.28000000000000 O 35.35999999999999 35.35999999999999 31.20000000000000 O 35.35999999999999 37.43999999999999 29.12000000000000 O 35.35999999999999 37.43999999999999 33.28000000000000 O 37.43999999999999 27.04000000000000 29.12000000000000 O 37.43999999999999 27.04000000000000 33.28000000000000 O 37.43999999999999 29.12000000000000 31.20000000000000 O 37.43999999999999 31.20000000000000 29.12000000000000 O 37.43999999999999 31.20000000000000 33.28000000000000 O 37.43999999999999 33.28000000000000 31.20000000000000 O 37.43999999999999 35.35999999999999 29.12000000000000 O 37.43999999999999 35.35999999999999 33.28000000000000 O 37.43999999999999 37.43999999999999 31.20000000000000 Ni53FeO54 – QM xyz coordinates Ni 27.04000000000000 27.04000000000000 29.12000000000000 Ni 27.04000000000000 27.04000000000000 33.28000000000000 Ni 27.04000000000000 29.12000000000000 31.20000000000000 Ni 27.04000000000000 31.20000000000000 29.12000000000000 Ni 27.04000000000000 31.20000000000000 33.28000000000000 Ni 27.04000000000000 33.28000000000000 31.20000000000000 Ni 27.04000000000000 35.35999999999999 29.12000000000000 Ni 27.04000000000000 35.35999999999999 33.28000000000000 Ni 27.04000000000000 37.43999999999999 31.20000000000000 Ni 29.12000000000000 27.04000000000000 31.20000000000000 Ni 29.12000000000000 29.12000000000000 29.12000000000000 Ni 29.12000000000000 29.12000000000000 33.28000000000000 Ni 29.12000000000000 31.20000000000000 31.20000000000000 Ni 29.12000000000000 33.28000000000000 29.12000000000000 Ni 29.12000000000000 33.28000000000000 33.28000000000000 Ni 29.12000000000000 35.35999999999999 31.20000000000000 Ni 29.12000000000000 37.43999999999999 29.12000000000000 Ni 29.12000000000000 37.43999999999999 33.28000000000000 Ni 31.20000000000000 27.04000000000000 29.12000000000000 Ni 31.20000000000000 27.04000000000000 33.28000000000000 Ni 31.20000000000000 29.12000000000000 31.20000000000000 Ni 31.20000000000000 31.20000000000000 29.12000000000000 Ni 31.20000000000000 31.20000000000000 33.28000000000000 Ni 31.20000000000000 33.28000000000000 31.20000000000000 Ni 31.20000000000000 35.35999999999999 29.12000000000000 Ni 31.20000000000000 35.35999999999999 33.28000000000000 Ni 31.20000000000000 37.43999999999999 31.20000000000000 Ni 33.28000000000000 27.04000000000000 31.20000000000000 Ni 33.28000000000000 29.12000000000000 29.12000000000000 Ni 33.28000000000000 29.12000000000000 33.28000000000000 Fe 33.28000000000000 31.20000000000000 31.20000000000000 Ni 33.28000000000000 33.28000000000000 29.12000000000000 Ni 33.28000000000000 33.28000000000000 33.28000000000000 Ni 33.28000000000000 35.35999999999999 31.20000000000000 Ni 33.28000000000000 37.43999999999999 29.12000000000000 Ni 33.28000000000000 37.43999999999999 33.28000000000000 Ni 35.35999999999999 27.04000000000000 29.12000000000000 Ni 35.35999999999999 27.04000000000000 33.28000000000000 Ni 35.35999999999999 29.12000000000000 31.20000000000000 Ni 35.35999999999999 31.20000000000000 29.12000000000000 Ni 35.35999999999999 31.20000000000000 33.28000000000000 Ni 35.35999999999999 33.28000000000000 31.20000000000000 Ni 35.35999999999999 35.35999999999999 29.12000000000000 Ni 35.35999999999999 35.35999999999999 33.28000000000000 Ni 35.35999999999999 37.43999999999999 31.20000000000000 Ni 37.43999999999999 27.04000000000000 31.20000000000000 Ni 37.43999999999999 29.12000000000000 29.12000000000000 Ni 37.43999999999999 29.12000000000000 33.28000000000000 Ni 37.43999999999999 31.20000000000000 31.20000000000000 Ni 37.43999999999999 33.28000000000000 29.12000000000000 Ni 37.43999999999999 33.28000000000000 33.28000000000000 Ni 37.43999999999999 35.35999999999999 31.20000000000000 Ni 37.43999999999999 37.43999999999999 29.12000000000000 Ni 37.43999999999999 37.43999999999999 33.28000000000000 O 27.04000000000000 27.04000000000000 31.20000000000000 O 27.04000000000000 29.12000000000000 29.12000000000000 O 27.04000000000000 29.12000000000000 33.28000000000000 O 27.04000000000000 31.20000000000000 31.20000000000000 O 27.04000000000000 33.28000000000000 29.12000000000000 O 27.04000000000000 33.28000000000000 33.28000000000000 O 27.04000000000000 35.35999999999999 31.20000000000000 O 27.04000000000000 37.43999999999999 29.12000000000000 O 27.04000000000000 37.43999999999999 33.28000000000000 O 29.12000000000000 27.04000000000000 29.12000000000000 O 29.12000000000000 27.04000000000000 33.28000000000000 O 29.12000000000000 29.12000000000000 31.20000000000000 O 29.12000000000000 31.20000000000000 29.12000000000000 O 29.12000000000000 31.20000000000000 33.28000000000000 O 29.12000000000000 33.28000000000000 31.20000000000000 O 29.12000000000000 35.35999999999999 29.12000000000000 O 29.12000000000000 35.35999999999999 33.28000000000000 O 29.12000000000000 37.43999999999999 31.20000000000000 O 31.20000000000000 27.04000000000000 31.20000000000000 O 31.20000000000000 29.12000000000000 29.12000000000000 O 31.20000000000000 29.12000000000000 33.28000000000000 O 31.20000000000000 31.20000000000000 31.20000000000000 O 31.20000000000000 33.28000000000000 29.12000000000000 O 31.20000000000000 33.28000000000000 33.28000000000000 O 31.20000000000000 35.35999999999999 31.20000000000000 O 31.20000000000000 37.43999999999999 29.12000000000000 O 31.20000000000000 37.43999999999999 33.28000000000000 O 33.28000000000000 27.04000000000000 29.12000000000000 O 33.28000000000000 27.04000000000000 33.28000000000000 O 33.28000000000000 29.12000000000000 31.20000000000000 O 33.28000000000000 31.20000000000000 29.12000000000000 O 33.28000000000000 31.20000000000000 33.28000000000000 O 33.28000000000000 33.28000000000000 31.20000000000000 O 33.28000000000000 35.35999999999999 29.12000000000000 O 33.28000000000000 35.35999999999999 33.28000000000000 O 33.28000000000000 37.43999999999999 31.20000000000000 O 35.35999999999999 27.04000000000000 31.20000000000000 O 35.35999999999999 29.12000000000000 29.12000000000000 O 35.35999999999999 29.12000000000000 33.28000000000000 O 35.35999999999999 31.20000000000000 31.20000000000000 O 35.35999999999999 33.28000000000000 29.12000000000000 O 35.35999999999999 33.28000000000000 33.28000000000000 O 35.35999999999999 35.35999999999999 31.20000000000000 O 35.35999999999999 37.43999999999999 29.12000000000000 O 35.35999999999999 37.43999999999999 33.28000000000000 O 37.43999999999999 27.04000000000000 29.12000000000000 O 37.43999999999999 27.04000000000000 33.28000000000000 O 37.43999999999999 29.12000000000000 31.20000000000000 O 37.43999999999999 31.20000000000000 29.12000000000000 O 37.43999999999999 31.20000000000000 33.28000000000000 O 37.43999999999999 33.28000000000000 31.20000000000000 O 37.43999999999999 35.35999999999999 29.12000000000000 O 37.43999999999999 35.35999999999999 33.28000000000000 O 37.43999999999999 37.43999999999999 31.20000000000000 Ni51Fe3O54 – QM xyz coordinates Ni 27.04000000000000 27.04000000000000 29.12000000000000 Ni 27.04000000000000 27.04000000000000 33.28000000000000 Ni 27.04000000000000 29.12000000000000 31.20000000000000 Ni 27.04000000000000 31.20000000000000 29.12000000000000 Ni 27.04000000000000 31.20000000000000 33.28000000000000 Ni 27.04000000000000 33.28000000000000 31.20000000000000 Ni 27.04000000000000 35.35999999999999 29.12000000000000 Ni 27.04000000000000 35.35999999999999 33.28000000000000 Ni 27.04000000000000 37.43999999999999 31.20000000000000 Ni 29.12000000000000 27.04000000000000 31.20000000000000 Ni 29.12000000000000 29.12000000000000 29.12000000000000 Ni 29.12000000000000 29.12000000000000 33.28000000000000 Ni 29.12000000000000 31.20000000000000 31.20000000000000 Ni 29.12000000000000 33.28000000000000 29.12000000000000 Ni 29.12000000000000 33.28000000000000 33.28000000000000 Fe 29.12000000000000 35.35999999999999 31.20000000000000 Ni 29.12000000000000 37.43999999999999 29.12000000000000 Ni 29.12000000000000 37.43999999999999 33.28000000000000 Ni 31.20000000000000 27.04000000000000 29.12000000000000 Ni 31.20000000000000 27.04000000000000 33.28000000000000 Fe 31.20000000000000 29.12000000000000 31.20000000000000 Ni 31.20000000000000 31.20000000000000 29.12000000000000 Ni 31.20000000000000 31.20000000000000 33.28000000000000 Ni 31.20000000000000 33.28000000000000 31.20000000000000 Ni 31.20000000000000 35.35999999999999 29.12000000000000 Ni 31.20000000000000 35.35999999999999 33.28000000000000 Ni 31.20000000000000 37.43999999999999 31.20000000000000 Ni 33.28000000000000 27.04000000000000 31.20000000000000 Ni 33.28000000000000 29.12000000000000 29.12000000000000 Ni 33.28000000000000 29.12000000000000 33.28000000000000 Ni 33.28000000000000 31.20000000000000 31.20000000000000 Ni 33.28000000000000 33.28000000000000 29.12000000000000 Ni 33.28000000000000 33.28000000000000 33.28000000000000 Ni 33.28000000000000 35.35999999999999 31.20000000000000 Ni 33.28000000000000 37.43999999999999 29.12000000000000 Ni 33.28000000000000 37.43999999999999 33.28000000000000 Ni 35.35999999999999 27.04000000000000 29.12000000000000 Ni 35.35999999999999 27.04000000000000 33.28000000000000 Ni 35.35999999999999 29.12000000000000 31.20000000000000 Ni 35.35999999999999 31.20000000000000 29.12000000000000 Ni 35.35999999999999 31.20000000000000 33.28000000000000 Fe 35.35999999999999 33.28000000000000 31.20000000000000 Ni 35.35999999999999 35.35999999999999 29.12000000000000 Ni 35.35999999999999 35.35999999999999 33.28000000000000 Ni 35.35999999999999 37.43999999999999 31.20000000000000 Ni 37.43999999999999 27.04000000000000 31.20000000000000 Ni 37.43999999999999 29.12000000000000 29.12000000000000 Ni 37.43999999999999 29.12000000000000 33.28000000000000 Ni 37.43999999999999 31.20000000000000 31.20000000000000 Ni 37.43999999999999 33.28000000000000 29.12000000000000 Ni 37.43999999999999 33.28000000000000 33.28000000000000 Ni 37.43999999999999 35.35999999999999 31.20000000000000 Ni 37.43999999999999 37.43999999999999 29.12000000000000 Ni 37.43999999999999 37.43999999999999 33.28000000000000 O 27.04000000000000 27.04000000000000 31.20000000000000 O 27.04000000000000 29.12000000000000 29.12000000000000 O 27.04000000000000 29.12000000000000 33.28000000000000 O 27.04000000000000 31.20000000000000 31.20000000000000 O 27.04000000000000 33.28000000000000 29.12000000000000 O 27.04000000000000 33.28000000000000 33.28000000000000 O 27.04000000000000 35.35999999999999 31.20000000000000 O 27.04000000000000 37.43999999999999 29.12000000000000 O 27.04000000000000 37.43999999999999 33.28000000000000 O 29.12000000000000 27.04000000000000 29.12000000000000 O 29.12000000000000 27.04000000000000 33.28000000000000 O 29.12000000000000 29.12000000000000 31.20000000000000 O 29.12000000000000 31.20000000000000 29.12000000000000 O 29.12000000000000 31.20000000000000 33.28000000000000 O 29.12000000000000 33.28000000000000 31.20000000000000 O 29.12000000000000 35.35999999999999 29.12000000000000 O 29.12000000000000 35.35999999999999 33.28000000000000 O 29.12000000000000 37.43999999999999 31.20000000000000 O 31.20000000000000 27.04000000000000 31.20000000000000 O 31.20000000000000 29.12000000000000 29.12000000000000 O 31.20000000000000 29.12000000000000 33.28000000000000 O 31.20000000000000 31.20000000000000 31.20000000000000 O 31.20000000000000 33.28000000000000 29.12000000000000 O 31.20000000000000 33.28000000000000 33.28000000000000 O 31.20000000000000 35.35999999999999 31.20000000000000 O 31.20000000000000 37.43999999999999 29.12000000000000 O 31.20000000000000 37.43999999999999 33.28000000000000 O 33.28000000000000 27.04000000000000 29.12000000000000 O 33.28000000000000 27.04000000000000 33.28000000000000 O 33.28000000000000 29.12000000000000 31.20000000000000 O 33.28000000000000 31.20000000000000 29.12000000000000 O 33.28000000000000 31.20000000000000 33.28000000000000 O 33.28000000000000 33.28000000000000 31.20000000000000 O 33.28000000000000 35.35999999999999 29.12000000000000 O 33.28000000000000 35.35999999999999 33.28000000000000 O 33.28000000000000 37.43999999999999 31.20000000000000 O 35.35999999999999 27.04000000000000 31.20000000000000 O 35.35999999999999 29.12000000000000 29.12000000000000 O 35.35999999999999 29.12000000000000 33.28000000000000 O 35.35999999999999 31.20000000000000 31.20000000000000 O 35.35999999999999 33.28000000000000 29.12000000000000 O 35.35999999999999 33.28000000000000 33.28000000000000 O 35.35999999999999 35.35999999999999 31.20000000000000 O 35.35999999999999 37.43999999999999 29.12000000000000 O 35.35999999999999 37.43999999999999 33.28000000000000 O 37.43999999999999 27.04000000000000 29.12000000000000 O 37.43999999999999 27.04000000000000 33.28000000000000 O 37.43999999999999 29.12000000000000 31.20000000000000 O 37.43999999999999 31.20000000000000 29.12000000000000 O 37.43999999999999 31.20000000000000 33.28000000000000 O 37.43999999999999 33.28000000000000 31.20000000000000 O 37.43999999999999 35.35999999999999 29.12000000000000 O 37.43999999999999 35.35999999999999 33.28000000000000 O 37.43999999999999 37.43999999999999 31.20000000000000 Ni16O48H64 – xyz coordinates O 59.06961958606509 15.40431222190021 4.68498346006910 H 59.31772448261617 14.61314185497738 5.18474577631279 Ni 60.63601925039990 15.50360871743954 3.54126576380305 O 61.65219255287379 17.01738504587435 4.48268116688454 O 59.91188061917639 17.09008945353537 2.22793031200200 H 61.92169942008775 16.63223990164960 5.32880055650284 H 59.93631257345530 16.76569946013676 1.31507531033926 Ni 63.24037468115588 17.00166986856414 3.27107986528481 O 64.04632685801526 18.83031552586437 3.83524866975833 O 62.20498471897645 18.66869196811504 2.13890362849466 H 63.94359409573688 19.16475671384969 4.73722508181062 H 62.68032907972317 18.67771264670216 1.29414270711418 Ni 65.88689860517735 18.63139689253718 2.97809867625032 O 66.83608521265681 20.07011272209631 4.05665247178444 O 65.22682869105489 20.20468356908644 1.61322117766102 H 67.09346437175313 19.57392342707765 4.84853618913281 H 64.88889326667579 19.91206061318687 0.75062023510371 Ni 68.53210614103735 20.06895353300360 2.94416036840027 O 69.39657663865755 21.51073066577291 4.23793799782079 O 67.65437738922655 21.50518453849906 1.65268544202560 H 68.93223325914566 21.34204818904243 5.07278838170940 H 68.08035802779023 21.32423145012211 0.80026243706195 O 61.64910254167562 14.01023249533605 4.52450413499151 O 59.96381482314779 13.87473286940397 2.18033296570086 H 61.91737446792673 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12.43938506667977 0.96885321361302 Ni 71.15338647229370 12.47472507979565 2.85523955991837 O 72.06759878757744 14.00142592309744 3.87801803176350 O 70.24786307585097 13.99833451144533 1.84314519856022 H 72.08503750064475 14.03794102925804 4.84452594239348 H 70.21727514151074 13.97581085655587 0.87666935855712 Ni 73.80259702693056 13.92324949744626 2.77625072216450 O 74.73130152177502 15.44074257970927 3.82271670396085 O 72.90094792616020 15.45712675579755 1.74099594036293 H 74.64315289468327 15.54352610530940 4.78066395597131 H 72.90381057545972 15.46215089137979 0.77376058982874 Ni 76.44907173993465 15.59627551862991 2.65623535191758 O 77.04840454342366 17.19153957852877 3.99012416639334 O 75.42976349905798 16.96483302094865 1.55008606746351 H 76.96437507538211 16.81556172549457 4.87981534600270 H 75.18943215294286 16.42583633787249 0.78148382926138 O 69.62251154558354 9.49655532174868 4.14498313523064 O 67.68717787728052 9.47384561004266 1.79579135863549 H 69.20273856702208 9.27272345841007 4.99260239431768 H 68.10882325426377 9.61440401837218 0.93324178782211 O 71.92375514054757 11.02258518975650 4.28422452821683 O 70.19407076564170 10.98710057303615 1.82720989934934 H 71.71461781551099 11.44779249995538 5.13215691646166 H 69.93712782582023 11.46568672207821 1.02454668161706 O 74.42219710524749 12.36621368694581 4.15283546398646 O 72.84702666189412 12.47570421334084 1.73852684655398 H 74.26100227530905 12.72714101127740 5.03909243906833 H 72.56199395490509 12.92958305204248 0.93122781973673 O 77.19714197714889 13.81940156308032 3.84152158762434 O 75.61249813588498 13.87246607983052 1.86283826939036 H 76.49009622486733 13.81568760802969 4.50514765034315 H 75.79303127451455 13.86275407665068 0.91280167747954 O 77.99651493425276 15.58542180408393 1.48431360146306 H 77.71797732768314 16.27391193760572 0.86318893877735 H 69.62348569126445 8.66341846572169 3.64428783741650 H 71.21632605034114 10.33881679029213 4.20102572046185 H 73.67685670756943 11.74086346593732 4.03557094185660 H 76.68836696767063 13.51617473873871 3.02330812477940 H 60.75254395841922 13.29511505164743 2.29695741500974 H 62.92428193441291 11.97385750884457 2.93695574275472 H 64.50663917792039 10.33561004905119 2.18029943696376 H 66.77624716552069 9.83440770537035 1.68752097740344 H 60.70802256729117 17.67106242601201 2.27299402998894 H 62.87545581419459 19.02727021288181 2.82786744007727 H 64.46748918772357 20.62418625027905 2.05315653418575 H 66.75033637861885 21.12634835665778 1.55587949820732 H 70.28791049343504 21.11321818650791 4.36981544558974 H 72.59695319105431 20.63620621326699 4.06811580156186 H 74.10119057452037 18.97942746558153 3.15044517116558 H 76.24753255145816 17.76801779963878 3.91857920816351 Ni15FeO48H64 – xyz coordinates O 59.10822983468985 15.35490272973462 4.79976518503201 H 59.44320088402576 14.67525852729944 5.40257850937048 Ni 60.57703764387036 15.35075758927242 3.53281620877983 O 61.42589511368543 17.11380115201507 4.20383422423598 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61.68346017962956 14.04394117267165 4.63080654759131 O 59.94161427252379 13.70609061294048 2.28196320392613 H 61.94642338450607 14.62611302035872 5.35947322690452 H 59.96186001709784 14.05159493157768 1.37638587527639 Ni 63.21843205891964 14.06995246538959 3.34890237368808 O 64.15178988290971 15.60350553347271 4.26147722352235 O 62.23380876225531 15.51132651661669 2.26952186991987 H 64.20513081203009 15.64625502896250 5.22602216699585 H 62.27926047417121 15.35482359135167 1.31532788288248 Ni 65.82807781671728 15.52779778753949 3.08788037324201 O 66.74717962948114 17.09190689071220 4.06051878850658 O 64.90609722339445 17.04969320033771 2.06057494827965 H 66.78035467766591 17.13540154956177 5.02639956032939 H 64.87710465282022 16.99856923147400 1.09513383103470 Fe 68.45964433774220 17.05506215267075 2.95675400146091 O 69.35849233556152 18.53130990508279 4.02612056740360 O 67.55380356611552 18.57642582416880 1.90480432821449 H 69.40411751139477 18.47463443733383 4.99130843098272 H 67.54429374391697 18.54512507282178 0.93723560209141 Ni 71.05115032784317 18.56647624353592 2.92639723863817 O 72.01942154806621 20.27732998063940 4.04311730623144 O 70.12897916115185 19.96942701779658 1.77984452690740 H 72.31898128472352 19.85880576618094 4.86476079911012 H 69.84241843803437 19.44071347787558 1.01957187252438 O 64.08204617374921 12.28262160888626 3.99431952249826 O 62.26967943430386 12.28330320355317 2.30270462701523 H 63.99171865357400 11.98438887068727 4.91000105402928 H 62.77585289297969 12.30167273733097 1.47615122591337 Ni 65.88227040603930 12.42509653003329 3.06116125922234 O 66.75020850948631 13.97607057077753 4.06130788783813 O 64.85083569372128 13.95424410503913 2.11938635513020 H 66.79299035983610 13.95649873853747 5.02745765619309 H 64.76303390055855 14.04791675788292 1.16060956509167 Ni 68.49229430477631 14.02969641896441 2.95512827571203 O 69.40426595459580 15.55857752722046 3.95640468364661 O 67.53574745425813 15.53892580230796 1.96150482373327 H 69.44501857577913 15.55918778857135 4.92292751787048 H 67.48505742709226 15.53713739428073 0.99565479718383 Ni 71.14126158563415 15.56262063281717 2.89070313764366 O 72.05013974733467 17.12140924578706 3.98441273868784 O 70.21116557137266 17.05785884599405 1.87573622556302 H 71.96406016276929 17.06177415495914 4.94594069886812 H 70.23363207803271 17.06162241945074 0.90841955245187 Ni 73.82145112775710 17.09426622145936 2.94827953884847 O 74.89497388777633 18.37907595760759 4.35234153358005 O 72.98820239467440 18.84328618451106 2.24531885633163 H 74.47959116084976 18.49988928386669 5.22225710775442 H 73.18516963376590 19.15359039007717 1.35020324125650 O 66.88004231674994 10.99820037168288 4.12665603518840 O 65.23300759294710 10.83497425584173 1.69374925299790 H 67.14820812159704 11.49589675840397 4.91408022106761 H 64.96835695907100 11.13783728781330 0.80895676579044 Ni 68.53816344039699 11.02709572118749 2.97073981490513 O 69.42705789812220 12.52322550739230 3.99681423431993 O 67.58464441729421 12.49388757255343 1.93520345073668 H 69.44434175986429 12.55296569597641 4.96341221423222 H 67.56389767250245 12.47780904397452 0.96822065381196 Ni 71.13595468573027 12.52077317613774 2.83950074394716 O 72.04638842250245 14.03765857773502 3.88708190988573 O 70.21155035054400 14.03047477121348 1.84176446471996 H 72.05531218643654 14.08765481296675 4.85312885616467 H 70.17143351346837 14.02804859128999 0.87525818499695 Ni 73.76406634810864 14.03910269629155 2.75493070521521 O 74.73824533645650 15.47192420665821 3.86573650369557 O 72.89067085615606 15.65376215375666 1.83646481327994 H 74.71938991547822 15.45649701565608 4.83324143050783 H 72.90328992555642 15.70048803407179 0.86999495102857 Ni 76.44450296609638 15.62727544975057 2.68319712109185 O 77.23305577776092 16.92727614509938 4.23152886927338 O 75.47027390169933 17.18241044920565 1.80954838670707 H 77.19834826214699 16.38299900758520 5.03305658360859 H 75.23009544508284 16.78788121247950 0.95793943555187 O 69.62588738931933 9.53307781169594 4.11596782680806 O 67.67055569127400 9.52353108092464 1.76440199130715 H 69.21348855086082 9.31402872557037 4.96845284245634 H 68.09803316726550 9.66708987585106 0.90516804127698 O 71.93598144937775 11.05429747896872 4.22811602527581 O 70.18266978673527 11.03405295514792 1.80319120775970 H 71.75766217792447 11.46827429043988 5.08852178785631 H 69.92089908416932 11.52292245124463 1.00819832384966 O 74.43014972251025 12.43714011133048 4.07375136902983 O 72.81081482069294 12.60092562412539 1.69973313124114 H 74.23873265679876 12.78501744512360 4.95947625337552 H 72.50011144339661 13.05139002345798 0.90016895990649 O 77.19600451032221 13.70379454778060 3.60076676827755 O 75.52084245651022 14.03214912685146 1.74403961579267 H 76.53469227589424 13.53960891442880 4.29071227995828 H 75.63161435568436 14.12257344281806 0.78750389466928 O 77.93034466984298 15.71169324970497 1.43281190608240 H 77.65591971818077 16.50061272520430 0.94319131257304 H 69.62823670681631 8.69551036214361 3.62270395771565 H 71.22144823808695 10.37675635928007 4.15607405452839 H 73.70365426767350 11.79509021505495 3.93432036065026 H 76.64879238000486 13.51729722633216 2.77129650411646 H 60.75605093000224 13.14524988464761 2.32319356391061 H 62.95590919616542 12.00502430732528 3.02906700937133 H 64.46361796598433 10.34575605449535 2.03147205193688 H 66.76412748066410 9.89352808234741 1.65375584622758 H 60.28944937666908 17.41236504840421 3.08263505454861 H 63.27975224149284 19.05192721897480 1.76434686211183 H 64.47903317813025 20.91528016917251 1.76160949961107 H 66.67439942957338 20.98093641952983 1.56671846227478 H 70.45302844210134 21.06770658114524 4.06357736860608 H 72.63125826892633 19.89777674302865 3.30303805829335 H 74.85589616670534 19.25417861386122 3.92965674937357 H 76.44457696458475 17.50969305509534 4.32283293242629 Ni13Fe3O48H64 – xyz coordinates O 59.11538890605270 15.38397147292212 4.76077168813363 H 59.44174289527528 14.71261257716084 5.37740652573038 Ni 60.59912771432727 15.36361381126528 3.51088549498578 O 61.46343489149204 17.11475166035915 4.18954080840423 O 59.78419923770492 17.09068058298958 2.28452852339041 H 61.32752515369462 17.21001338675904 5.14236510835293 H 60.45906587005761 17.04004846613099 1.58997670585616 Ni 63.23600930227421 17.06871293543159 3.21039030372198 O 64.19338992368466 18.58532793608398 4.14770915816165 O 62.53885638487419 18.51500855972149 1.75356446374215 H 64.47283570831253 18.21221780029858 4.99689745644857 H 62.63751452254319 18.05767269050422 0.90291671382848 Fe 65.88414985189499 18.58192685446522 3.03076746831301 O 66.83418436686932 20.05257618427163 4.08106215618121 O 65.03060705770994 20.10986354482742 1.63969748308027 H 67.04933879180271 19.60896899661632 4.91500964884971 H 65.00023375638263 20.03809303540389 0.67017939652848 Ni 68.54215132625708 20.03269609972734 3.00389100329965 O 69.54903634742394 21.42061442012477 4.25633144549628 O 67.62263863732734 21.46455448163270 1.72331876737636 H 69.23149895727590 21.23594472348247 5.15394472221156 H 68.01269668552588 21.28892399868561 0.85216420604490 O 61.68741090719613 14.04734468792112 4.61335523724732 O 59.95362041787786 13.72881101537391 2.25265662510208 H 61.96616292990373 14.63158063180993 5.33458414191719 H 59.98904380572830 14.07531943471612 1.34794455837587 Ni 63.21817207726458 14.04654491360276 3.32694270488194 O 64.17166208886960 15.56827738064272 4.24068311004116 O 62.26251325278024 15.51286582527560 2.25416096974390 H 64.25497473567732 15.61149690263201 5.20350766315732 H 62.30516522283740 15.35919144407791 1.29934369640802 Ni 65.83946170641552 15.49711071470283 3.08561765960748 O 66.77010326833908 17.07357244888815 4.08096154621743 O 64.95798383106244 17.03903664090413 2.06190720087840 H 66.82273434543589 17.12553784182655 5.04643670045858 H 64.94407649203582 16.97193870707632 1.09633581921432 Ni 68.48725232833968 17.02412408048933 2.97300018449591 O 69.39613054379647 18.51176675183763 4.04607970082974 O 67.60290787168049 18.56888072818930 1.92775227029609 H 69.40338155738380 18.48588716659136 5.01265891309554 H 67.60424370769127 18.53914505345588 0.96077438147490 Ni 71.10263117237152 18.54230810307092 2.97655258273737 O 72.01643978356732 20.15690223554155 4.20922788274010 O 70.23638717235443 19.99408716898139 1.87915804403915 H 72.38837852425409 19.74091751670485 5.00342328910277 H 69.95565625548136 19.52079478606611 1.08116904448344 O 64.06883296296185 12.25038892534348 3.97986751182501 O 62.25460626434548 12.26370444211926 2.29835431431996 H 64.00303051791872 11.98666074849543 4.90839379178579 H 62.77456810050224 12.27794997746124 1.48020991133878 Fe 65.85107951978367 12.39670838883274 3.01554660707873 O 66.72790674860121 13.93928819807450 4.05336218126379 O 64.83781215455400 13.91172140755062 2.08635960562382 H 66.74575972558435 13.91966226882533 5.02060016656790 H 64.75186257769138 13.99812086475709 1.12644985777939 Ni 68.48256744055212 13.98571127018086 2.96678430673398 O 69.42243059877572 15.50147889385332 3.96781948548385 O 67.53941488442118 15.50989601776668 1.98272484035742 H 69.45241637740152 15.50893631688002 4.93425680054064 H 67.47535234976424 15.50632624830457 1.01772951306817 Fe 71.14142793874673 15.49384337544731 2.87535288977795 O 72.08068710453422 17.01775659027771 3.95432675706375 O 70.25969911086463 17.05272907548299 1.89619559488342 H 72.13462140505160 16.91429369672357 4.91533673139123 H 70.26445237709397 17.10463492183079 0.93022484889361 Ni 73.72484504886455 17.01752332417485 2.90340511636059 O 75.47937727695505 19.31854828842541 3.69837528026376 O 73.09063767098756 18.78963100252171 2.31089478687842 H 75.03680383546342 19.57271018317238 4.52256409247796 H 73.31137642589486 18.99361220443305 1.38935043976236 O 66.83805484116463 10.97719947423388 4.08912838389579 O 65.16889360395075 10.82514592620566 1.64731816573070 H 67.11317092647469 11.47027965524691 4.87733129345831 H 64.90478011103744 11.11507448254707 0.75783023953708 Ni 68.50154637759984 10.98752462932514 2.94173594175641 O 69.39996991412848 12.46239828827394 3.98939941975046 O 67.56739607510772 12.47592500029657 1.92277749134864 H 69.41519791761375 12.48579100895747 4.95600942409846 H 67.55529220223511 12.48582518375102 0.95551639922866 Ni 71.11239512684803 12.45003585875633 2.84142804760554 O 72.01500243983178 13.96199885617834 3.89823317752872 O 70.20911691636768 13.98703788698506 1.84954332963551 H 72.02262515885459 13.99980479422901 4.86477316912877 H 70.17868554408534 13.98612296558528 0.88255294272062 Ni 73.72593898071950 13.96158705099486 2.75882548444113 O 74.57161295299754 15.50062665554356 3.85959755300772 O 72.81550689401318 15.45631017866649 1.72184451854312 H 74.41496358473168 15.51498907930686 4.81524172795621 H 72.70489668158405 15.36308264575125 0.76535853218853 Ni 76.35570085077046 15.69025602267778 2.78312536032721 O 76.95330503745544 17.14379563742700 4.23337102665958 O 75.28656994946728 17.10810043278677 1.77415845210851 H 76.52575571051254 16.84193946387605 5.04932710330712 H 75.02382196054963 16.59708945003320 0.99256114920438 O 69.56809792413128 9.47397134477574 4.08536432630071 O 67.61379075011564 9.50815577981160 1.71715962501439 H 69.14344507380933 9.24697996218016 4.92973255924594 H 68.03579190331257 9.65560089013533 0.85592793258090 O 71.89342956608046 10.97883505432782 4.23917429778468 O 70.15143190648600 10.98622889807453 1.78440125945265 H 71.71028059405891 11.39384851610891 5.09795088420216 H 69.90306887780540 11.47797885593573 0.98693428447023 O 74.40411870135220 12.40218437490810 4.12780294554668 O 72.81767149225044 12.47423981012749 1.73591199384140 H 74.18799592704237 12.73774644669016 5.01253169456435 H 72.52998882240945 12.90176202130026 0.91531761425849 O 77.13733657200825 13.86152056568695 3.81011782491351 O 75.54526686397203 14.01382107885857 1.86177934406493 H 76.47225658104587 13.69567149955492 4.49567232745137 H 75.71516340651897 14.06325053209621 0.91079986064425 O 77.88798268447835 15.82343356101410 1.60233313539233 H 77.58032049626937 16.54597252714549 1.03600402642689 H 69.57908219547828 8.64043872002211 3.58556064752209 H 71.17327664046663 10.30841949433436 4.16046271698748 H 73.68517864275022 11.75854699041208 3.96299867249540 H 76.63046556923926 13.59428979266492 2.97661149922201 H 60.75640529935696 13.15193002180588 2.30034756776910 H 62.93300798764043 11.98430125835327 3.03447635267774 H 64.40358713486459 10.33037110447318 1.98700072737696 H 66.70861056686938 9.88219547869356 1.61324070364023 H 60.33641669040450 17.42949205514255 3.05876692763147 H 63.35203087869428 19.05567837769319 1.80157719656208 H 64.53097790273178 20.91631230585067 1.85586328731063 H 66.74854139108825 21.02545568425426 1.67998222278981 H 70.46202174339396 21.05024745973628 4.24821385317333 H 72.67671515157218 19.96199528690292 3.48600909828984 H 74.73119080622477 19.12714098831310 3.08048644720287 H 76.41916479345458 17.95196960478082 3.99045920381740 Ni13Fe3O48H44 (deprotonated at Fe oxygen atoms and oxidized) – xyz coordinates O 59.57406344864203 15.56367132147198 4.35216479378596 H 59.54981269061853 14.67381334856795 4.74166383009186 Ni 61.07998316123818 15.53429336774777 3.33253581984511 O 62.08078646955579 17.03996684319982 4.35192756255883 O 60.53042835869112 17.04591121158126 2.15358921822222 H 62.34840439514799 16.69197018722226 5.21886792777515 H 60.32159443861568 16.74822634807405 1.25379132480717 Ni 63.63452506734784 17.00639930734464 3.28409318001162 O 64.64418914731975 18.34060742364663 4.19505237090209 O 62.75430012309673 18.21700546752424 2.02749705259513 H 63.16443144850369 17.98313831264063 1.17758655911156 Fe 66.02969607564425 18.36974646426218 3.18393442727385 O 66.88064287534287 19.64271320227364 4.06492506733949 O 65.27562152583087 19.54948969294420 1.93969219326592 Ni 68.35423720637664 19.83651378581504 3.00928962585701 O 69.14447295942836 21.30922371175535 4.13179765174005 O 67.26241980349880 21.14644309912583 1.81306813854655 H 68.77993290348191 21.21199366837466 5.02802418952952 H 67.57357709448641 21.00242658394915 0.90500741343807 O 61.81529605163072 14.09661685693072 4.36412454261755 O 60.39656572365029 13.95556748549542 2.00307358013697 H 61.84236250775709 14.36430367580415 5.29712805208647 H 60.23045191143524 14.23535778305389 1.08866403331650 Ni 63.62090648045154 13.94262660624772 3.45525141618840 O 64.42461497876054 15.54429467899399 4.37396386927787 O 62.73987905934491 15.42695832595137 2.37657939470403 H 64.58649813160451 15.66958771454271 5.32215267237925 H 62.72869525281158 15.46254281634384 1.40557795535900 Ni 66.07225603891004 15.49287629995925 3.13638304139303 O 66.95827392868065 16.91544954165372 4.00142253382449 O 65.15105293020108 16.89381971576083 2.24536214112944 Ni 68.54012116438102 16.97157761556118 2.97804358370137 O 69.38284278251476 18.46863002132837 4.09413464789216 O 67.64651206286520 18.36198474011467 2.08208767398757 H 69.27619507013456 18.43263555970612 5.05631748097372 Ni 71.02800109739904 18.51459576490078 2.94216634148797 O 71.68589420264321 20.18707016378230 4.13325658973300 O 69.91129878669823 19.88017667822577 1.91383766191094 H 72.02828236546759 20.00366874079342 5.02498335550839 H 69.63480302385570 19.39342058132972 1.11800345947437 O 64.75865263237540 12.66179741726619 4.40784849050589 O 62.84244330368762 12.39342832200716 2.30957370197747 H 63.73110968189432 11.99516884633025 2.03189541175864 Fe 66.06603274252760 12.65676711755646 3.32623636969059 O 67.00641560185886 14.12571687847990 4.05743443675273 O 65.23592563848845 14.03299307529969 2.30750979055685 Ni 68.56380357170269 14.09558551696848 2.99487338133155 O 69.45087345021048 15.53835083606668 3.86541837222928 O 67.64521142069273 15.51551052824883 1.88876393366037 H 67.58667533266689 15.47451156481985 0.92312834565514 Fe 71.01348853717437 15.56219734845318 2.78077238805015 O 71.95069392433301 16.89890527152961 3.77950500543745 O 70.14880203059586 16.95982186907399 1.96192128237208 Ni 73.47145245217810 16.98781204688950 2.75028981125921 O 74.50028149271385 18.29786381913472 4.14037355041588 O 72.74009522036648 18.51194374094158 1.87251103586335 H 74.07260604305779 18.35874012631139 5.01221060833770 H 72.53717020439981 18.22019833851748 0.96765632860111 O 67.00451619084595 11.35645252960887 4.12236920560154 O 65.29841945330136 11.50777726862414 2.07788560076891 Ni 68.43982541398324 11.22794408949017 3.03025791401557 O 69.45381930616897 12.59306993409605 4.09487953676076 O 67.68124053243831 12.67767572612112 2.13252544223873 H 69.38417072180710 12.60373862689043 5.06213218179592 Ni 71.05307411346121 12.60536004889439 2.89490292210605 O 71.94801883377627 14.18289650074828 3.74972380182746 O 70.15138613698025 14.14505243379738 1.94825061877952 Ni 73.43032864150733 14.09613162849098 2.67676100815661 O 74.32191664021272 15.49211364507801 3.68849808928205 O 72.48954429745737 15.57483107266574 1.68454460179336 H 74.10725717934146 15.46007541203806 4.63695734836120 Ni 76.10167726499564 15.48396950804219 2.55232852696693 O 76.80687133535113 16.85983387690533 3.92007988421229 O 75.06823889919200 17.00962838992530 1.73789696733679 H 76.99519322449676 16.48855772465624 4.79733256504008 H 74.84606525759582 16.85753646310302 0.80440782248387 O 69.33847022420767 9.71273545332101 4.07705340412152 O 67.38628503789693 9.90954909174524 1.83790500408213 H 68.93183728239804 9.61219593140450 4.95649409502098 H 67.74076675467987 9.97766954439469 0.93589403322386 O 71.89157948597905 11.08647731331592 4.09679145326843 O 69.95881321381000 11.22164181261236 1.89702380944018 H 71.83590035268516 11.38665016834437 5.02046556561236 H 69.66580428566333 11.69743301856757 1.09986939249000 O 74.34637849359471 12.61364387774490 3.96542076324263 O 72.64476772961655 12.67276973177568 1.68295551771315 H 74.08149907053490 12.79402554611540 4.88453577189651 H 72.33504561904746 13.09846339916175 0.86469489952889 O 76.81569041582098 13.85153971708926 3.62782611441119 O 74.98610927455103 14.12261118488694 1.61123604164143 H 77.11940075895698 14.00620906221501 4.53641195041359 H 74.71747557423828 14.44663701476105 0.73445773777217 O 77.53889734276419 15.55516517170595 1.40656665158110 H 77.45692790419126 16.37954749509752 0.89455129429961 H 69.20160737015307 8.85312632754183 3.63982369551240 H 71.20357332216906 10.38732404626650 4.05251684125267 H 73.92332240481461 11.75708030371368 3.75922568083513 H 76.05190764216705 13.23868947112489 3.72639463873848 H 61.19202672317309 13.38655996038508 1.93314721295218 H 62.48643980213345 11.74623199190794 2.94210132108409 H 66.53075086887587 10.44258115597086 1.81160331066593 H 61.44047611981494 17.59498023057375 2.05449360219284 H 64.30751538343964 19.46869656947603 2.06642864505831 H 66.37022348609440 20.65584506655782 1.83816814644026 H 70.09036575784683 21.03434675880578 4.21656514875279 H 72.37728812380534 20.71813091720681 3.70116553054993 H 74.52028904723311 19.20810038429194 3.79716372062631 H 76.05191965969487 17.47955002483539 4.07411134981405 Ni13Fe3O48H30 (deprotonated at all 2/3 oxygen atoms and oxidized) – xyz coordinates O 59.85942530001174 15.31403272472121 4.28828770333556 H 60.05531232453132 14.61537975344408 4.93846673552084 Ni 61.35176795913492 15.42489921928380 3.27399580555667 O 62.29040646989767 16.83318889776695 4.29355356318434 O 60.59760574082873 16.95906931038336 2.23174571938207 H 60.32891517291588 16.67352126123996 1.34186505695285 Ni 63.73707084160892 16.89605294742890 3.18929794731842 O 64.61527700502856 18.27746606384164 4.10858594825049 O 62.90607479576331 18.13979741644496 2.04396927783301 H 63.17717978184955 17.80559293519092 1.16731106774724 Fe 66.05269993821730 18.39139990035124 3.19134642289604 O 66.92058039620358 19.57612503423948 4.08232202628571 O 65.40974450893685 19.54664517305583 1.93005183511841 Ni 68.49177341735891 19.66873487399464 3.03904369356968 O 69.19358967635513 21.07026138850165 4.17272288437253 O 67.58531604208480 20.94020106935742 1.88983785661104 H 68.73334058886488 21.01054386035724 5.03183085852787 H 67.97507895067824 20.84363221864671 1.00017949879646 O 62.19538747327669 14.05433580300290 4.16766796925699 O 60.47694389348379 13.97349501765267 2.02603048239417 H 59.55661317549050 13.96390077858827 2.34593359905073 Ni 63.70641994642718 14.04121120416208 3.16866958280151 O 64.60175346584285 15.57978900916766 4.18295128754873 O 62.92512360641866 15.49423766560251 2.25217569956525 Ni 66.12716386304881 15.51268257093013 3.14867656507005 O 66.95265292005467 16.91347929102540 4.07581974327024 O 65.31213355340994 16.88570888675854 2.18553879970381 Ni 68.52664410295975 16.91604874396449 3.07823649293163 O 69.32954224106810 18.35028777833673 3.99746481768063 O 67.71450245868886 18.29204392047053 2.11297280974681 Ni 70.95846355904006 18.41002124513995 2.98534217057406 O 71.61777206371292 19.95182649090378 4.32365374135214 O 70.04020456429015 19.67735271561359 2.06945476032149 H 71.95263846525133 19.64954466769079 5.18813926204746 O 64.64705463736838 12.74735417942188 4.11902695233417 O 63.04485109542484 12.58329790517731 1.81831247527746 H 63.73806468846070 11.88401448479344 1.88604463244092 Fe 66.07958778134073 12.64916836550418 3.13874441033331 O 66.96535096958536 14.12568745249789 4.09830910266914 O 65.32682711187475 14.12238436656340 2.19395486797658 Ni 68.53243286535383 14.13594981662653 3.09920459656565 O 69.38159631519298 15.56004822475167 4.03327116980343 O 67.71935629361667 15.52444202809380 2.14747923491786 Fe 70.98307522171127 15.59204938536699 2.96932439965106 O 71.79816344689507 16.96824013139740 3.89896652109706 O 70.07815064096242 16.87172387238996 2.04749443353842 Ni 73.39421650556048 17.01523997266963 2.81529686308057 O 74.53296836556665 18.28247317814263 4.13569728752074 O 72.55048935903160 18.43004459382890 2.02714547583583 H 74.23285844163463 18.25485613539348 5.06254303654317 O 66.96280572981267 11.33127858592217 3.97486074997373 O 65.53659419282566 11.41605547625972 2.03146034287974 Ni 68.55315780201552 11.32587262515876 3.04595703611606 O 69.36169032753754 12.78693248410460 4.06247588662791 O 67.70831260386892 12.84254243197505 2.11275661492591 Ni 70.93829433318359 12.76489005849324 3.04873228393435 O 71.78951103836471 14.22684813436734 3.93341909418819 O 70.12459773087204 14.11232193608790 2.08458975251637 Ni 73.35093344827715 14.12055094751312 2.82656964291131 O 74.23236050516795 15.55501307385393 3.67302597355338 O 72.29605065555580 15.57937600089524 1.80252866659023 Ni 75.68767091925424 15.51957127402038 2.45570208402346 O 76.74106842873235 16.90110093184080 3.43527803928252 O 74.79463445503445 16.87156193848321 1.67136018179000 H 77.24943639315852 16.57741305076920 4.19853557229561 O 69.44531987747804 9.86623493023943 4.24876343748836 O 67.78295113379858 10.02231547985742 1.73641808341466 H 68.98682123975749 9.70775214723748 5.09460657009160 H 68.24687628650348 10.15389091570595 0.89017612734526 O 71.70694534897584 11.44918247404263 4.28807820278652 O 70.10916836942700 11.41747996643762 2.15693786037612 H 71.63629826872904 11.82773585830661 5.18656721911041 O 74.34302377555944 12.73254345416909 4.12258305673326 O 72.47175893763252 12.76347118058654 2.03382438003871 H 74.19665492003047 12.96262834310652 5.05843546287011 O 76.64690257119140 14.11544156792224 3.56177478014903 O 74.76080757033277 14.19055875698085 1.68882137901736 H 76.66786410049694 14.37742368069091 4.50035314365460 O 76.93733513814891 15.45188039866423 1.14792452283659 H 76.41333943759439 15.18654512935728 0.37110698279044 H 69.48204639129617 8.99683894799519 3.80939575164276 H 71.05085812065180 10.70218850610199 4.28276801822222 H 73.95603862757906 11.84289372485424 4.01836426305470 H 76.01321820965627 13.36081176730470 3.56702592239802 H 60.42497537540730 14.16899885979686 1.07463035288982 H 62.22033516748336 12.17894214703786 2.13688753665369 H 66.88133942767617 10.43834514652155 1.60649633614731 H 61.42484562724655 17.54024734674745 2.08103511735445 H 64.43119791427787 19.45778878508476 1.93167484972559 H 66.64185348228517 20.57196828421813 1.80513657396400 H 70.13581805821474 20.80054537665922 4.35486505028187 H 72.31141959289941 20.53166869421939 3.95848825097096 H 74.56895521949535 19.22638290320083 3.89800309122684 H 76.05286424417304 17.50430034732315 3.81406561099450 Ni7O24H22 – xyz coordinates Ni 2.76802061353715 4.39664074531440 12.81788491514972 Ni 2.67403750375129 7.21013404936713 12.85440530461508 Ni 7.57086464501499 4.52584481590002 12.94876249519880 Ni 7.46958173597586 7.36758554226833 13.01475356910688 Ni 5.15599023295814 3.08502535543241 12.81683000891262 Ni 5.11544226366986 5.87020047909895 12.85563313662835 Ni 4.98600106678460 8.63421156594808 12.90598109244709 O 1.22923191555182 4.49438775427744 13.93761389439250 O 1.17815968719225 7.03062340758780 13.91938072514957 O 5.99136644397106 1.83136490938225 13.87980614294618 O 5.92791075252036 4.45185895595878 13.79659567867885 O 5.80559367290854 7.28700911696354 13.87332346514693 O 5.76267772204705 9.91648991591848 13.99836796351800 O 3.65447715472532 3.19609754167252 13.84419069674900 O 3.51620203979250 5.81250619605836 13.77454420608828 O 3.49233467604958 8.44187466393478 13.90600018752210 O 8.19268294152042 3.08638700047081 14.06954814978391 O 8.10572140236988 6.08866004603962 14.18656616269689 O 7.97469967734217 8.80684301117050 14.15191397507623 O 4.26870482884640 1.80182765785911 11.72226740287559 O 4.34433960146527 4.47490956577936 11.84822610588701 O 4.28737923628768 7.24499955384605 11.88460917944270 O 4.04428889025072 9.88908390669282 11.82688148968649 O 9.24774366129555 4.76415471435447 12.05243972289750 O 9.09207198397141 7.32627690022122 12.13834449549335 O 2.10121820611616 3.01715118680294 11.77276310802312 O 2.01666574575262 5.80019070670814 11.73633746278960 O 1.94606977396338 8.58064778660174 11.83991441756138 O 6.68055332746168 3.17468700920302 11.69559170359015 O 6.80545897097142 5.96004438699442 12.01279283293701 O 6.60444576741758 8.57556876972014 11.83933005850137 H 4.64816306552017 1.90535579389203 10.82852633696686 H 4.39888400380359 9.81491610039249 10.91999593902713 H 9.19925377269862 4.43128220401045 11.13721963822209 H 8.91228983356932 7.67431253645664 11.24450823289024 H 1.47100751693499 4.13146913182885 14.81122295900772 H 1.42762002493593 7.42898726677438 14.77434225475426 H 5.50135142521765 1.86928058419383 14.72277338216976 H 7.06407556426680 9.39196284770553 14.17723671193946 H 5.28961413409966 9.85039559541612 14.84894315015110 H 1.04080011355914 5.77900259724712 11.75375919829024 H 3.06173171443741 9.41086854677629 11.78840272208884 H 3.28377585553563 2.23624216612610 11.67212193823630 H 8.90038066873220 2.57882559705174 13.63238128478445 H 9.30612968177746 5.79721315526211 11.97847159117332 H 9.06815981639720 6.23434739718419 14.26963379338043 H 1.12684887983328 5.53901967437613 14.06455995368830 H 1.30914890092599 9.01154562535833 12.43995742754091 H 7.35332709837436 2.46684896251588 14.09331278460242 H 1.53152467818419 2.49947589187246 12.37184335514527 H 7.05968445090852 9.44074399562108 11.85413565992675 H 7.13570103972465 2.31251088762201 11.72150814672970 H 8.66987718735953 9.33867335644521 13.71973903564233 Ni6FeO24H19 – xyz coordinates Fe 2.59553651434481 4.35943313911485 12.86400188920324 Ni 2.68599660821064 7.14672083264375 12.93475235163005 Ni 7.60484189420710 4.55539026633031 13.01354771199399 Ni 7.47275762880237 7.31348383999047 12.98790848927025 Ni 5.23916000886259 3.10349355019124 13.07000145825686 Ni 5.09333566176361 5.85041124688493 13.02387644165262 Ni 5.08794493337860 8.68773507969990 13.05859827486213 O 1.15377966357436 4.46499407359511 14.03091080959537 O 1.04171612500298 7.00862457760617 13.94384697325021 O 6.10848345016359 1.89891219609727 14.18107488267673 O 5.87807380645626 4.50365846587777 14.04383030443191 O 5.87942388718702 7.26040281961042 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