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top_sym input

  1. file_in (a40) : sbf input file
  2. nop (free format) : number of symmetry operations (≤ 3)
  3. nop times
    1. name_op (a3) : symmetry operation symbol (see table)
    2. xc, yc, zc (free format) : coordinates defining the operation (see table)
symbol operation xc, yc, zc
INV inversion center of inversion coordinates
PLX x=xc plane xc, 0.0, 0.0
PLY y=yc plane 0.0, yc, 0.0
PLZ z=zc plane 0.0, 0.0, zc
PXY y=x+yc plane 0.0, yc, 0.0
PYX y=-x+yc plane 0.0, yc, 0.0
PXZ z=x+zc plane 0.0, 0.0, zc
PZX z=-x+zc plane 0.0, 0.0, zc
PYZ z=-y+zc plane 0.0, 0.0, zc
PZY z=y+zc plane 0.0, 0.0, zc
C2X C2(x) axis 0.0, yc, zc intersection with x=0.0 plane
C2Y C2(y) axis xc, 0.0, zc intersection with y=0.0 plane
C2Z C2(z) axis xc, yc, 0.0 intersection with z=0.0 plane
C4X C4(x) axis 0.0, yc, zc intersection with x=0.0 plane
C4Y C4(y) axis xc, 0.0, zc intersection with y=0.0 plane
C4Z C4(z) axis xc, yc, 0.0 intersection with z=0.0 plane
S4X S4(x) axis xc, yc, zc center of inversion coordinates
S4Y S4(y) axis xc, yc, zc center of inversion coordinates
S4Z S4(z) axis xc, yc, zc center of inversion coordinates
CTX C4(x) screw axis yc, zc intersection, xc translation with x=xc plane
CTY C4(y) screw axis xc, zc intersection, yc translation with y=yc plane
CTZ C4(z) screw axis xc, yc intersection, zc translation with z=zc plane
Symmetry operations symbols and coordinates.


Subsections
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