Program Path: D:\Programs\Perl/lib/Crystal/CIF-Object.pl Can not open [D:\Programs\Perl\lib\Crystal\CIF-Object.ini].
key: F:\data-COE\crystal\conversion\MgO-FCC.cif CIF: F:\data-COE\crystal\conversion\MgO-FCC.cif Site (indep type) 0: Mg (Z=2) (occ=1.): Mg2 Site (indep type) 1: O (Z=-1) (occ=1.): O-1 Type 0: {Mg2} Mg (Z=2) (occ=1.): Mg2[1.0000] Type 1: {O-1} O (Z=-1) (occ=1.): O-1[1.0000] c 0: {Mg2}: Mg (Z=2) (occ=1.): Mg2[1.0000] c 1: {O-1}: O (Z=-1) (occ=1.): O-1[1.0000] CrystalName: MgO-FCC cell: 4.210900 4.210900 4.210900 90.000000 90.000000 90.000000 Vectors: ( 4.210900 0.000000 0.000000) ( 0.000000 4.210900 0.000000) ( 0.000000 0.000000 4.210900) Metrics: | 17.731679 0.000000 0.000000| | 0.000000 17.731679 0.000000| | 0.000000 0.000000 17.731679| Volume: 74.6663 A^3 Density: 3.5854 g/cm^3 Reciprocal cell (w/o 2pi): 0.237479 0.237479 0.237479 90.000000 90.000000 90.000000 Vectors: ( 0.237479 -0.000000 -0.000000) ( 0.000000 0.237479 -0.000000) ( 0.000000 0.000000 0.237479) Metrics: | 0.056396 0.000000 0.000000| | 0.000000 0.056396 0.000000| | 0.000000 0.000000 0.056396| Volume: 0.0133929 A^-3 Space Group: F m -3 m (225) Lattice System: cubic nTranslation: 4 (0, 0, 0) (0, 0.5, 0.5) (0.5, 0, 0.5) (0.5, 0.5, 0) nSymmetryOperation: 192 x,y,z 1 0 0 0 0 1 0 0 0 0 1 0 y,z,x 0 1 0 0 0 0 1 0 1 0 0 0 z,x,y 0 0 1 0 1 0 0 0 0 1 0 0 x,z,y 1 0 0 0 0 0 1 0 0 1 0 0 y,x,z 0 1 0 0 1 0 0 0 0 0 1 0 z,y,x 0 0 1 0 0 1 0 0 1 0 0 0 x,-y,-z 1 0 0 0 0 -1 0 0 0 0 -1 0 y,-z,-x 0 1 0 0 0 0 -1 0 -1 0 0 0 z,-x,-y 0 0 1 0 -1 0 0 0 0 -1 0 0 x,-z,-y 1 0 0 0 0 0 -1 0 0 -1 0 0 y,-x,-z 0 1 0 0 -1 0 0 0 0 0 -1 0 z,-y,-x 0 0 1 0 0 -1 0 0 -1 0 0 0 -x,y,-z -1 0 0 0 0 1 0 0 0 0 -1 0 -y,z,-x 0 -1 0 0 0 0 1 0 -1 0 0 0 -z,x,-y 0 0 -1 0 1 0 0 0 0 -1 0 0 -x,z,-y -1 0 0 0 0 0 1 0 0 -1 0 0 -y,x,-z 0 -1 0 0 1 0 0 0 0 0 -1 0 -z,y,-x 0 0 -1 0 0 1 0 0 -1 0 0 0 -x,-y,z -1 0 0 0 0 -1 0 0 0 0 1 0 -y,-z,x 0 -1 0 0 0 0 -1 0 1 0 0 0 -z,-x,y 0 0 -1 0 -1 0 0 0 0 1 0 0 -x,-z,y -1 0 0 0 0 0 -1 0 0 1 0 0 -y,-x,z 0 -1 0 0 -1 0 0 0 0 0 1 0 -z,-y,x 0 0 -1 0 0 -1 0 0 1 0 0 0 -x,-y,-z -1 0 0 0 0 -1 0 0 0 0 -1 0 -y,-z,-x 0 -1 0 0 0 0 -1 0 -1 0 0 0 -z,-x,-y 0 0 -1 0 -1 0 0 0 0 -1 0 0 -x,-z,-y -1 0 0 0 0 0 -1 0 0 -1 0 0 -y,-x,-z 0 -1 0 0 -1 0 0 0 0 0 -1 0 -z,-y,-x 0 0 -1 0 0 -1 0 0 -1 0 0 0 -x,y,z -1 0 0 0 0 1 0 0 0 0 1 0 -y,z,x 0 -1 0 0 0 0 1 0 1 0 0 0 -z,x,y 0 0 -1 0 1 0 0 0 0 1 0 0 -x,z,y -1 0 0 0 0 0 1 0 0 1 0 0 -y,x,z 0 -1 0 0 1 0 0 0 0 0 1 0 -z,y,x 0 0 -1 0 0 1 0 0 1 0 0 0 x,-y,z 1 0 0 0 0 -1 0 0 0 0 1 0 y,-z,x 0 1 0 0 0 0 -1 0 1 0 0 0 z,-x,y 0 0 1 0 -1 0 0 0 0 1 0 0 x,-z,y 1 0 0 0 0 0 -1 0 0 1 0 0 y,-x,z 0 1 0 0 -1 0 0 0 0 0 1 0 z,-y,x 0 0 1 0 0 -1 0 0 1 0 0 0 x,y,-z 1 0 0 0 0 1 0 0 0 0 -1 0 y,z,-x 0 1 0 0 0 0 1 0 -1 0 0 0 z,x,-y 0 0 1 0 1 0 0 0 0 -1 0 0 x,z,-y 1 0 0 0 0 0 1 0 0 -1 0 0 y,x,-z 0 1 0 0 1 0 0 0 0 0 -1 0 z,y,-x 0 0 1 0 0 1 0 0 -1 0 0 0 x,1/2+y,1/2+z 1 0 0 0 0 1 0 0.5 0 0 1 0.5 1/2+x,y,1/2+z 1 0 0 0.5 0 1 0 0 0 0 1 0.5 1/2+x,1/2+y,z 1 0 0 0.5 0 1 0 0.5 0 0 1 0 y,1/2+z,1/2+x 0 1 0 0 0 0 1 0.5 1 0 0 0.5 1/2+y,z,1/2+x 0 1 0 0.5 0 0 1 0 1 0 0 0.5 1/2+y,1/2+z,x 0 1 0 0.5 0 0 1 0.5 1 0 0 0 z,1/2+x,1/2+y 0 0 1 0 1 0 0 0.5 0 1 0 0.5 1/2+z,x,1/2+y 0 0 1 0.5 1 0 0 0 0 1 0 0.5 1/2+z,1/2+x,y 0 0 1 0.5 1 0 0 0.5 0 1 0 0 x,1/2+z,1/2+y 1 0 0 0 0 0 1 0.5 0 1 0 0.5 1/2+x,z,1/2+y 1 0 0 0.5 0 0 1 0 0 1 0 0.5 1/2+x,1/2+z,y 1 0 0 0.5 0 0 1 0.5 0 1 0 0 y,1/2+x,1/2+z 0 1 0 0 1 0 0 0.5 0 0 1 0.5 1/2+y,x,1/2+z 0 1 0 0.5 1 0 0 0 0 0 1 0.5 1/2+y,1/2+x,z 0 1 0 0.5 1 0 0 0.5 0 0 1 0 z,1/2+y,1/2+x 0 0 1 0 0 1 0 0.5 1 0 0 0.5 1/2+z,y,1/2+x 0 0 1 0.5 0 1 0 0 1 0 0 0.5 1/2+z,1/2+y,x 0 0 1 0.5 0 1 0 0.5 1 0 0 0 x,1/2-y,1/2-z 1 0 0 0 0 -1 0 0.5 0 0 -1 0.5 1/2+x,-y,1/2-z 1 0 0 0.5 0 -1 0 0 0 0 -1 0.5 1/2+x,1/2-y,-z 1 0 0 0.5 0 -1 0 0.5 0 0 -1 0 y,1/2-z,1/2-x 0 1 0 0 0 0 -1 0.5 -1 0 0 0.5 1/2+y,-z,1/2-x 0 1 0 0.5 0 0 -1 0 -1 0 0 0.5 1/2+y,1/2-z,-x 0 1 0 0.5 0 0 -1 0.5 -1 0 0 0 z,1/2-x,1/2-y 0 0 1 0 -1 0 0 0.5 0 -1 0 0.5 1/2+z,-x,1/2-y 0 0 1 0.5 -1 0 0 0 0 -1 0 0.5 1/2+z,1/2-x,-y 0 0 1 0.5 -1 0 0 0.5 0 -1 0 0 x,1/2-z,1/2-y 1 0 0 0 0 0 -1 0.5 0 -1 0 0.5 1/2+x,-z,1/2-y 1 0 0 0.5 0 0 -1 0 0 -1 0 0.5 1/2+x,1/2-z,-y 1 0 0 0.5 0 0 -1 0.5 0 -1 0 0 y,1/2-x,1/2-z 0 1 0 0 -1 0 0 0.5 0 0 -1 0.5 1/2+y,-x,1/2-z 0 1 0 0.5 -1 0 0 0 0 0 -1 0.5 1/2+y,1/2-x,-z 0 1 0 0.5 -1 0 0 0.5 0 0 -1 0 z,1/2-y,1/2-x 0 0 1 0 0 -1 0 0.5 -1 0 0 0.5 1/2+z,-y,1/2-x 0 0 1 0.5 0 -1 0 0 -1 0 0 0.5 1/2+z,1/2-y,-x 0 0 1 0.5 0 -1 0 0.5 -1 0 0 0 -x,1/2+y,1/2-z -1 0 0 0 0 1 0 0.5 0 0 -1 0.5 1/2-x,y,1/2-z -1 0 0 0.5 0 1 0 0 0 0 -1 0.5 1/2-x,1/2+y,-z -1 0 0 0.5 0 1 0 0.5 0 0 -1 0 -y,1/2+z,1/2-x 0 -1 0 0 0 0 1 0.5 -1 0 0 0.5 1/2-y,z,1/2-x 0 -1 0 0.5 0 0 1 0 -1 0 0 0.5 1/2-y,1/2+z,-x 0 -1 0 0.5 0 0 1 0.5 -1 0 0 0 -z,1/2+x,1/2-y 0 0 -1 0 1 0 0 0.5 0 -1 0 0.5 1/2-z,x,1/2-y 0 0 -1 0.5 1 0 0 0 0 -1 0 0.5 1/2-z,1/2+x,-y 0 0 -1 0.5 1 0 0 0.5 0 -1 0 0 -x,1/2+z,1/2-y -1 0 0 0 0 0 1 0.5 0 -1 0 0.5 1/2-x,z,1/2-y -1 0 0 0.5 0 0 1 0 0 -1 0 0.5 1/2-x,1/2+z,-y -1 0 0 0.5 0 0 1 0.5 0 -1 0 0 -y,1/2+x,1/2-z 0 -1 0 0 1 0 0 0.5 0 0 -1 0.5 1/2-y,x,1/2-z 0 -1 0 0.5 1 0 0 0 0 0 -1 0.5 1/2-y,1/2+x,-z 0 -1 0 0.5 1 0 0 0.5 0 0 -1 0 -z,1/2+y,1/2-x 0 0 -1 0 0 1 0 0.5 -1 0 0 0.5 1/2-z,y,1/2-x 0 0 -1 0.5 0 1 0 0 -1 0 0 0.5 1/2-z,1/2+y,-x 0 0 -1 0.5 0 1 0 0.5 -1 0 0 0 -x,1/2-y,1/2+z -1 0 0 0 0 -1 0 0.5 0 0 1 0.5 1/2-x,-y,1/2+z -1 0 0 0.5 0 -1 0 0 0 0 1 0.5 1/2-x,1/2-y,z -1 0 0 0.5 0 -1 0 0.5 0 0 1 0 -y,1/2-z,1/2+x 0 -1 0 0 0 0 -1 0.5 1 0 0 0.5 1/2-y,-z,1/2+x 0 -1 0 0.5 0 0 -1 0 1 0 0 0.5 1/2-y,1/2-z,x 0 -1 0 0.5 0 0 -1 0.5 1 0 0 0 -z,1/2-x,1/2+y 0 0 -1 0 -1 0 0 0.5 0 1 0 0.5 1/2-z,-x,1/2+y 0 0 -1 0.5 -1 0 0 0 0 1 0 0.5 1/2-z,1/2-x,y 0 0 -1 0.5 -1 0 0 0.5 0 1 0 0 -x,1/2-z,1/2+y -1 0 0 0 0 0 -1 0.5 0 1 0 0.5 1/2-x,-z,1/2+y -1 0 0 0.5 0 0 -1 0 0 1 0 0.5 1/2-x,1/2-z,y -1 0 0 0.5 0 0 -1 0.5 0 1 0 0 -y,1/2-x,1/2+z 0 -1 0 0 -1 0 0 0.5 0 0 1 0.5 1/2-y,-x,1/2+z 0 -1 0 0.5 -1 0 0 0 0 0 1 0.5 1/2-y,1/2-x,z 0 -1 0 0.5 -1 0 0 0.5 0 0 1 0 -z,1/2-y,1/2+x 0 0 -1 0 0 -1 0 0.5 1 0 0 0.5 1/2-z,-y,1/2+x 0 0 -1 0.5 0 -1 0 0 1 0 0 0.5 1/2-z,1/2-y,x 0 0 -1 0.5 0 -1 0 0.5 1 0 0 0 -x,1/2-y,1/2-z -1 0 0 0 0 -1 0 0.5 0 0 -1 0.5 1/2-x,-y,1/2-z -1 0 0 0.5 0 -1 0 0 0 0 -1 0.5 1/2-x,1/2-y,-z -1 0 0 0.5 0 -1 0 0.5 0 0 -1 0 -y,1/2-z,1/2-x 0 -1 0 0 0 0 -1 0.5 -1 0 0 0.5 1/2-y,-z,1/2-x 0 -1 0 0.5 0 0 -1 0 -1 0 0 0.5 1/2-y,1/2-z,-x 0 -1 0 0.5 0 0 -1 0.5 -1 0 0 0 -z,1/2-x,1/2-y 0 0 -1 0 -1 0 0 0.5 0 -1 0 0.5 1/2-z,-x,1/2-y 0 0 -1 0.5 -1 0 0 0 0 -1 0 0.5 1/2-z,1/2-x,-y 0 0 -1 0.5 -1 0 0 0.5 0 -1 0 0 -x,1/2-z,1/2-y -1 0 0 0 0 0 -1 0.5 0 -1 0 0.5 1/2-x,-z,1/2-y -1 0 0 0.5 0 0 -1 0 0 -1 0 0.5 1/2-x,1/2-z,-y -1 0 0 0.5 0 0 -1 0.5 0 -1 0 0 -y,1/2-x,1/2-z 0 -1 0 0 -1 0 0 0.5 0 0 -1 0.5 1/2-y,-x,1/2-z 0 -1 0 0.5 -1 0 0 0 0 0 -1 0.5 1/2-y,1/2-x,-z 0 -1 0 0.5 -1 0 0 0.5 0 0 -1 0 -z,1/2-y,1/2-x 0 0 -1 0 0 -1 0 0.5 -1 0 0 0.5 1/2-z,-y,1/2-x 0 0 -1 0.5 0 -1 0 0 -1 0 0 0.5 1/2-z,1/2-y,-x 0 0 -1 0.5 0 -1 0 0.5 -1 0 0 0 -x,1/2+y,1/2+z -1 0 0 0 0 1 0 0.5 0 0 1 0.5 1/2-x,y,1/2+z -1 0 0 0.5 0 1 0 0 0 0 1 0.5 1/2-x,1/2+y,z -1 0 0 0.5 0 1 0 0.5 0 0 1 0 -y,1/2+z,1/2+x 0 -1 0 0 0 0 1 0.5 1 0 0 0.5 1/2-y,z,1/2+x 0 -1 0 0.5 0 0 1 0 1 0 0 0.5 1/2-y,1/2+z,x 0 -1 0 0.5 0 0 1 0.5 1 0 0 0 -z,1/2+x,1/2+y 0 0 -1 0 1 0 0 0.5 0 1 0 0.5 1/2-z,x,1/2+y 0 0 -1 0.5 1 0 0 0 0 1 0 0.5 1/2-z,1/2+x,y 0 0 -1 0.5 1 0 0 0.5 0 1 0 0 -x,1/2+z,1/2+y -1 0 0 0 0 0 1 0.5 0 1 0 0.5 1/2-x,z,1/2+y -1 0 0 0.5 0 0 1 0 0 1 0 0.5 1/2-x,1/2+z,y -1 0 0 0.5 0 0 1 0.5 0 1 0 0 -y,1/2+x,1/2+z 0 -1 0 0 1 0 0 0.5 0 0 1 0.5 1/2-y,x,1/2+z 0 -1 0 0.5 1 0 0 0 0 0 1 0.5 1/2-y,1/2+x,z 0 -1 0 0.5 1 0 0 0.5 0 0 1 0 -z,1/2+y,1/2+x 0 0 -1 0 0 1 0 0.5 1 0 0 0.5 1/2-z,y,1/2+x 0 0 -1 0.5 0 1 0 0 1 0 0 0.5 1/2-z,1/2+y,x 0 0 -1 0.5 0 1 0 0.5 1 0 0 0 x,1/2-y,1/2+z 1 0 0 0 0 -1 0 0.5 0 0 1 0.5 1/2+x,-y,1/2+z 1 0 0 0.5 0 -1 0 0 0 0 1 0.5 1/2+x,1/2-y,z 1 0 0 0.5 0 -1 0 0.5 0 0 1 0 y,1/2-z,1/2+x 0 1 0 0 0 0 -1 0.5 1 0 0 0.5 1/2+y,-z,1/2+x 0 1 0 0.5 0 0 -1 0 1 0 0 0.5 1/2+y,1/2-z,x 0 1 0 0.5 0 0 -1 0.5 1 0 0 0 z,1/2-x,1/2+y 0 0 1 0 -1 0 0 0.5 0 1 0 0.5 1/2+z,-x,1/2+y 0 0 1 0.5 -1 0 0 0 0 1 0 0.5 1/2+z,1/2-x,y 0 0 1 0.5 -1 0 0 0.5 0 1 0 0 x,1/2-z,1/2+y 1 0 0 0 0 0 -1 0.5 0 1 0 0.5 1/2+x,-z,1/2+y 1 0 0 0.5 0 0 -1 0 0 1 0 0.5 1/2+x,1/2-z,y 1 0 0 0.5 0 0 -1 0.5 0 1 0 0 y,1/2-x,1/2+z 0 1 0 0 -1 0 0 0.5 0 0 1 0.5 1/2+y,-x,1/2+z 0 1 0 0.5 -1 0 0 0 0 0 1 0.5 1/2+y,1/2-x,z 0 1 0 0.5 -1 0 0 0.5 0 0 1 0 z,1/2-y,1/2+x 0 0 1 0 0 -1 0 0.5 1 0 0 0.5 1/2+z,-y,1/2+x 0 0 1 0.5 0 -1 0 0 1 0 0 0.5 1/2+z,1/2-y,x 0 0 1 0.5 0 -1 0 0.5 1 0 0 0 x,1/2+y,1/2-z 1 0 0 0 0 1 0 0.5 0 0 -1 0.5 1/2+x,y,1/2-z 1 0 0 0.5 0 1 0 0 0 0 -1 0.5 1/2+x,1/2+y,-z 1 0 0 0.5 0 1 0 0.5 0 0 -1 0 y,1/2+z,1/2-x 0 1 0 0 0 0 1 0.5 -1 0 0 0.5 1/2+y,z,1/2-x 0 1 0 0.5 0 0 1 0 -1 0 0 0.5 1/2+y,1/2+z,-x 0 1 0 0.5 0 0 1 0.5 -1 0 0 0 z,1/2+x,1/2-y 0 0 1 0 1 0 0 0.5 0 -1 0 0.5 1/2+z,x,1/2-y 0 0 1 0.5 1 0 0 0 0 -1 0 0.5 1/2+z,1/2+x,-y 0 0 1 0.5 1 0 0 0.5 0 -1 0 0 x,1/2+z,1/2-y 1 0 0 0 0 0 1 0.5 0 -1 0 0.5 1/2+x,z,1/2-y 1 0 0 0.5 0 0 1 0 0 -1 0 0.5 1/2+x,1/2+z,-y 1 0 0 0.5 0 0 1 0.5 0 -1 0 0 y,1/2+x,1/2-z 0 1 0 0 1 0 0 0.5 0 0 -1 0.5 1/2+y,x,1/2-z 0 1 0 0.5 1 0 0 0 0 0 -1 0.5 1/2+y,1/2+x,-z 0 1 0 0.5 1 0 0 0.5 0 0 -1 0 z,1/2+y,1/2-x 0 0 1 0 0 1 0 0.5 -1 0 0 0.5 1/2+z,y,1/2-x 0 0 1 0.5 0 1 0 0 -1 0 0 0.5 1/2+z,1/2+y,-x 0 0 1 0.5 0 1 0 0.5 -1 0 0 0 nAtomType: 2 #1: Mg2 : Mg [12.00000] (2) (24.305) #2: O-1 : O [-1] (-1) (15.9994) nAsymmetricAtomSite: 2 Mg1 (Mg2)[#1]: (0, 0, 0) [1.] O1 (O-1)[#-1]: (0.5, 0.5, 0.5) [1.] nTotalExpandedAtomSite: 8 1: [1]Mg1 (Mg2): (0, 0, 0) [1.][4] 2: [1]Mg1 (Mg2): (0, 0.5, 0.5) [1.][4] 3: [1]Mg1 (Mg2): (0.5, 0, 0.5) [1.][4] 4: [1]Mg1 (Mg2): (0.5, 0.5, 0) [1.][4] 5: [2]O1 (O-1): (0.5, 0.5, 0.5) [1.][4] 6: [2]O1 (O-1): (0.5, 0, 0) [1.][4] 7: [2]O1 (O-1): (0, 0.5, 0) [1.][4] 8: [2]O1 (O-1): (0, 0, 0.5) [1.][4]