PRIVATE The item
must be at the beginning of the file
CONV
1
TYPE
1 2
RECI
-0.01 2.67 1.79 0.01
1.00
FFT3
64 128 256
200 1
*EOS
CELL DIMension a
b c
alpha beta gamma
CELL
19.6200 26.0400 3.7600 90.0000
116.5000 90.0000
*EOS
SYMMETRY
SGSY
8 1 c 2 m m
SYOP
1 0 0 0.0000000 0 1 0 0.0000000
0 0 1 0.0000000
SYOP -1 0 0 0.0000000
0 1 0 0.0000000 0 0 1 0.0000000
SYOP 1 0 0 0.0000000
0-1 0 0.0000000 0 0 1 0.0000000
SYOP -1 0 0 0.0000000
0-1 0 0.0000000 0 0 1 0.0000000
SYOP 1 0 0 0.5000000
0 1 0 0.5000000 0 0 1 0.0000000
SYOP -1 0 0 0.5000000
0 1 0 0.5000000 0 0 1 0.0000000
SYOP 1 0 0 0.5000000
0-1 0 0.5000000 0 0 1 0.0000000
SYOP -1 0 0 0.5000000
0-1 0 0.5000000 0 0 1 0.0000000
*EOS
CONTENTS
CONT
Cu2 Cl32
C 64 N 16
*EOS
CONDITIONS V(KV)
Cs(mm) D(A)
HREM
500.000 1.060 100.000
*EOS
HKL
H K L F(calc)
Phase
CALC
1 1 0 79.095
0.000 272.440
CALC
0 2 0 96.258
0.000 89.502
CALC
2 0 0 62.285
0.000 616.244
.
.
.
.
.
.
CALC
7 7 0 72.961
180.000 85.361
*EOS
END |