[Wien] supercell

Bing Zhou umbingz at cc.umanitoba.ca
Fri Dec 3 15:59:41 CET 2004


Dear all,

I sent an inqury about supercell yesterday, I send it again in case that
some peope did not notice it.
The 17th atom (H) in my original case.struct has two possible sets of
coordinates with equal probability, therefore I plan to produce a
supercell to enclose the two kinds of positions. So I am wondering how
many cell(s) I should add in x,y,z directions, and how should I change the
H coorinates after the supercell has been produced? I attach the original
case.struct with this email, could you please take a look?

I am looking forward to hearing from you, thank you in advance!

Bing





Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Ca(NO3)2.4H2O, Leclaire & Monier, 1977, Acta Cryst., 33, 1861-1866             
P   LATTICE,NONEQUIV.ATOMS: 2114_P21/c                                         
MODE OF CALC=RELA unit=ang                                                     
 11.864839 17.300639 28.156742 90.000000106.220000 90.000000                   
ATOM  -1: X=0.32775000 Y=0.41024000 Z=0.36704000
          MULT= 4          ISPLIT= 8
      -1: X=0.67225000 Y=0.58976000 Z=0.63296000
      -1: X=0.67225000 Y=0.91024000 Z=0.13296000
      -1: X=0.32775000 Y=0.08976000 Z=0.86704000
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.07615000 Y=0.37196000 Z=0.16956000
          MULT= 4          ISPLIT= 8
      -2: X=0.92385000 Y=0.62804000 Z=0.83044000
      -2: X=0.92385000 Y=0.87196000 Z=0.33044000
      -2: X=0.07615000 Y=0.12804000 Z=0.66956000
N          NPT=  781  R0=0.00010000 RMT=    1.0000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.48048000 Y=0.73285000 Z=0.40676000
          MULT= 4          ISPLIT= 8
      -3: X=0.51952000 Y=0.26715000 Z=0.59324000
      -3: X=0.51952000 Y=0.23285000 Z=0.09324000
      -3: X=0.48048000 Y=0.76715000 Z=0.90676000
N          NPT=  781  R0=0.00010000 RMT=    1.0000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.05757000 Y=0.48374000 Z=0.21718000
          MULT= 4          ISPLIT= 8
      -4: X=0.94243000 Y=0.51626000 Z=0.78282000
      -4: X=0.94243000 Y=0.98374000 Z=0.28282000
      -4: X=0.05757000 Y=0.01626000 Z=0.71718000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.18733000 Y=0.26869000 Z=0.21202000
          MULT= 4          ISPLIT= 8
      -5: X=0.81267000 Y=0.73131000 Z=0.78798000
      -5: X=0.81267000 Y=0.76869000 Z=0.28798000
      -5: X=0.18733000 Y=0.23131000 Z=0.71202000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.97475000 Y=0.36516000 Z=0.08576000
          MULT= 4          ISPLIT= 8
      -6: X=0.02525000 Y=0.63484000 Z=0.91424000
      -6: X=0.02525000 Y=0.86516000 Z=0.41424000
      -6: X=0.97475000 Y=0.13484000 Z=0.58576000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.54009000 Y=0.62111000 Z=0.45857000
          MULT= 4          ISPLIT= 8
      -7: X=0.45991000 Y=0.37889000 Z=0.54143000
      -7: X=0.45991000 Y=0.12111000 Z=0.04143000
      -7: X=0.54009000 Y=0.87889000 Z=0.95857000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.54900000 Y=0.85477000 Z=0.43477000
          MULT= 4          ISPLIT= 8
      -8: X=0.45100000 Y=0.14523000 Z=0.56523000
      -8: X=0.45100000 Y=0.35477000 Z=0.06523000
      -8: X=0.54900000 Y=0.64523000 Z=0.93477000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.35068000 Y=0.71221000 Z=0.32758000
          MULT= 4          ISPLIT= 8
      -9: X=0.64932000 Y=0.28779000 Z=0.67242000
      -9: X=0.64932000 Y=0.21221000 Z=0.17242000
      -9: X=0.35068000 Y=0.78779000 Z=0.82758000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.59973000 Y=0.46279000 Z=0.28249000
          MULT= 4          ISPLIT= 8
     -10: X=0.40027000 Y=0.53721000 Z=0.71751000
     -10: X=0.40027000 Y=0.96279000 Z=0.21751000
     -10: X=0.59973000 Y=0.03721000 Z=0.78249000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.03795000 Y=0.53620000 Z=0.41525000
          MULT= 4          ISPLIT= 8
     -11: X=0.96205000 Y=0.46380000 Z=0.58475000
     -11: X=0.96205000 Y=0.03620000 Z=0.08475000
     -11: X=0.03795000 Y=0.96380000 Z=0.91525000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.08003000 Y=0.22224000 Z=0.39698000
          MULT= 4          ISPLIT= 8
     -12: X=0.91997000 Y=0.77776000 Z=0.60302000
     -12: X=0.91997000 Y=0.72224000 Z=0.10302000
     -12: X=0.08003000 Y=0.27776000 Z=0.89698000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.57447000 Y=0.19691000 Z=0.38527000
          MULT= 4          ISPLIT= 8
     -13: X=0.42553000 Y=0.80309000 Z=0.61473000
     -13: X=0.42553000 Y=0.69691000 Z=0.11473000
     -13: X=0.57447000 Y=0.30309000 Z=0.88527000
O          NPT=  781  R0=0.00010000 RMT=    0.9300   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.62030000 Y=0.39340000 Z=0.25120000
          MULT= 4          ISPLIT= 8
     -14: X=0.37970000 Y=0.60660000 Z=0.74880000
     -14: X=0.37970000 Y=0.89340000 Z=0.24880000
     -14: X=0.62030000 Y=0.10660000 Z=0.75120000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.58840000 Y=0.54130000 Z=0.24890000
          MULT= 4          ISPLIT= 8
     -15: X=0.41160000 Y=0.45870000 Z=0.75110000
     -15: X=0.41160000 Y=0.04130000 Z=0.25110000
     -15: X=0.58840000 Y=0.95870000 Z=0.74890000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.02520000 Y=0.61300000 Z=0.41090000
          MULT= 4          ISPLIT= 8
     -16: X=0.97480000 Y=0.38700000 Z=0.58910000
     -16: X=0.97480000 Y=0.11300000 Z=0.08910000
     -16: X=0.02520000 Y=0.88700000 Z=0.91090000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -17: X=0.07450000 Y=0.51480000 Z=0.46970000
          MULT= 4          ISPLIT= 8
     -17: X=0.92550000 Y=0.48520000 Z=0.53030000
     -17: X=0.92550000 Y=0.01480000 Z=0.03030000
     -17: X=0.07450000 Y=0.98520000 Z=0.96970000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.07650000 Y=0.14370000 Z=0.36610000
          MULT= 4          ISPLIT= 8
     -18: X=0.92350000 Y=0.85630000 Z=0.63390000
     -18: X=0.92350000 Y=0.64370000 Z=0.13390000
     -18: X=0.07650000 Y=0.35630000 Z=0.86610000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.14110000 Y=0.18550000 Z=0.45060000
          MULT= 4          ISPLIT= 8
     -19: X=0.85890000 Y=0.81450000 Z=0.54940000
     -19: X=0.85890000 Y=0.68550000 Z=0.04940000
     -19: X=0.14110000 Y=0.31450000 Z=0.95060000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.57890000 Y=0.14560000 Z=0.42200000
          MULT= 4          ISPLIT= 8
     -20: X=0.42110000 Y=0.85440000 Z=0.57800000
     -20: X=0.42110000 Y=0.64560000 Z=0.07800000
     -20: X=0.57890000 Y=0.35440000 Z=0.92200000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -21: X=0.71030000 Y=0.20930000 Z=0.38610000
          MULT= 4          ISPLIT= 8
     -21: X=0.28970000 Y=0.79070000 Z=0.61390000
     -21: X=0.28970000 Y=0.70930000 Z=0.11390000
     -21: X=0.71030000 Y=0.29070000 Z=0.88610000
H          NPT=  781  R0=0.00010000 RMT=    0.4000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0-0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.0000000
 0 1 0 0.5000000
 0 0-1 0.5000000
       3
 1 0 0 0.0000000
 0-1 0 0.5000000
 0 0 1 0.5000000
       4


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