EMshowxtal

Program: EMshowxtal

This is a simple utility program to print the contents of a crystal structure description file. The program lists lattice parameters, symmetry information, and all the atom coordinates in the unit cell. Optionally, the symmetry matrices can also be listed.

  Enter xtal file name : SrTiO3.xtal


-->Crystal Structure Information<--
  a [nm]             :  0.39070
  b [nm]             :  0.39070
  c [nm]             :  0.39070
  alpha [deg]        : 90.00000
  beta  [deg]        : 90.00000
  gamma [deg]        : 90.00000
  Volume [nm^3]      :  0.05963898
  Space group #      : 221
  Space group symbol : P m 3 m
  Generator String   :14bOOOcOOOdOOOeOOO0
   Structure is centrosymmetric
  # generators       :   6
  # symmetry matrices:  48
  # point sym. matr. :  48


  Number of asymmetric atom positions           3
  General position / atomic number / multiplicity :   1/38/  1 (Sr)
   Equivalent positions  (x y z  occ  DWF)
         >    0.00000,  0.00000,  0.00000,  1.00000,  0.00500
  General position / atomic number / multiplicity :   2/22/  1 (Ti)
   Equivalent positions  (x y z  occ  DWF)
         >    0.50000,  0.50000,  0.50000,  1.00000,  0.00500
  General position / atomic number / multiplicity :   3/ 8/  3 ( O)
   Equivalent positions  (x y z  occ  DWF)
         >    0.50000,  0.50000,  0.00000,  1.00000,  0.00500
         >    0.00000,  0.50000,  0.50000,  1.00000,  0.00500
         >    0.50000,  0.00000,  0.50000,  1.00000,  0.00500

If the .xtal file was created with the -H option, then the output will be slightly different. The example below shows the output for a crystal structure that was entered using Hall space group #437 -P 3* which uses the rhombohedral setting; note that this space group setting was changed to the hexagonal unit cell by the EMmkxtal program before saving the .xtal file.

  Enter xtal file name [*.xtal, *.qxtal]: Rtest.xtal
Converted point group matrices to Hall setting -R 3

-->Crystal Structure Information<--
  a [nm]             :  0.50000
  b [nm]             :  0.50000
  c [nm]             :  1.22474
  alpha [deg]        : 90.00000
  beta  [deg]        : 90.00000
  gamma [deg]        :120.00000
  Volume [nm^3]      :  0.26516504
  Space group #      : 148
  Hall Space group # : 436
  Hall space group   :-R 3
   Structure is non-centrosymmetric
  # generators       :   7
  # symmetry matrices:  18
  # point sym. matr. :   6


  Number of asymmetric atom positions           1
  General position / atomic number / multiplicity :   1/13/  9 (Al)
   Equivalent positions  (x y z  occ  DWF)
         >    0.16667,  0.33333,  0.33333,  1.00000,  0.00500
         >    0.83333,  0.66667,  0.66667,  1.00000,  0.00500
         >    0.50000,  0.00000,  0.00000,  1.00000,  0.00500
         >    0.66667,  0.83333,  0.33333,  1.00000,  0.00500
         >    0.16667,  0.83333,  0.33333,  1.00000,  0.00500
         >    0.33333,  0.16667,  0.66667,  1.00000,  0.00500
         >    0.83333,  0.16667,  0.66667,  1.00000,  0.00500
         >    0.00000,  0.50000,  0.00000,  1.00000,  0.00500
         >    0.50000,  0.50000,  0.00000,  1.00000,  0.00500


 Density, avA, avZ =   1.52069  26.98154,  13.00000