/usr/share/xcrysden/examples/WIEN_struct_files/si111.struct is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 | Si 111 Trigonal (for Phonon)
F LATTICE,NONEQUIV. ATOMS 1
MODE OF CALC=RELA
10.260000 10.260000 10.260000 90.000000 90.000000 90.000000
Atom -1: X=0.12250000 Y=0.12250000 Z=0.12250000
MULT= 2 ISPLIT= 4
Atom -1: X=0.87750000 Y=0.87750000 Z=0.87750000
Si NPT= 381 R0=0.00010655 RMT= 2.0000 Z: 14.0
0.40824800-0.707107000.57735000
0.408248000.707107000.57735000
-0.816497000.000000000.57735000
12 SYMMETRY OPERATIONS:
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
2
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
3
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
4
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
5
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
6
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
7
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
8
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
10
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
11
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
12
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