/usr/share/xcrysden/examples/WIEN_struct_files/ferrocen.struct is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 | Ferrocen (Molecule) <=
P LATTICE,NONEQUIV. ATOMS 11
MODE OF CALC=RELA
15.000000 15.000000 15.000000 90.000000 90.000000 90.000000
Atom -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe NPT= 381 R0=0.00050000 RMT= 2.1000 Z: 26.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -2: X=0.08686660 Y=0.12560000 Z=0.20900000
MULT= 2 ISPLIT= 8
Atom -2: X=0.91313340 Y=0.87440000 Z=0.79100000
C 1 NPT= 381 R0=0.00050000 RMT= 1.2500 Z: 6.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -3: X=0.90739070 Y=0.12142770 Z=0.20900000
MULT= 2 ISPLIT= 8
Atom -3: X=0.09260930 Y=0.87857230 Z=0.79100000
C 2 NPT= 381 R0=0.00050000 RMT= 1.2500 Z: 6.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -4: X=0.85589760 Y=0.94944650 Z=0.20900000
MULT= 2 ISPLIT= 8
Atom -4: X=0.14410240 Y=0.05055350 Z=0.79100000
C 3 NPT= 381 R0=0.00050000 RMT= 1.2500 Z: 6.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -5: X=0.00354910 Y=0.84732850 Z=0.20900000
MULT= 2 ISPLIT= 8
Atom -5: X=0.99645090 Y=0.15267150 Z=0.79100000
C 4 NPT= 381 R0=0.00050000 RMT= 1.2500 Z: 6.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -6: X=0.14629600 Y=0.95619730 Z=0.20900000
MULT= 2 ISPLIT= 8
Atom -6: X=0.85370400 Y=0.04380270 Z=0.79100000
C 5 NPT= 381 R0=0.00050000 RMT= 1.2500 Z: 6.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -7: X=0.16444000 Y=0.23976270 Z=0.20566670
MULT= 2 ISPLIT= 8
Atom -7: X=0.83556000 Y=0.76023730 Z=0.79433330
H 1 NPT= 381 R0=0.00050000 RMT= 0.8200 Z: 1.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -8: X=0.82278690 Y=0.23048250 Z=0.20566670
MULT= 2 ISPLIT= 8
Atom -8: X=0.17721310 Y=0.76951750 Z=0.79433330
H 2 NPT= 381 R0=0.00050000 RMT= 0.8200 Z: 1.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -9: X=0.72603630 Y=0.90268330 Z=0.20566670
MULT= 2 ISPLIT= 8
Atom -9: X=0.27396370 Y=0.09731670 Z=0.79433330
H 3 NPT= 381 R0=0.00050000 RMT= 0.8200 Z: 1.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -10: X=0.00789420 Y=0.70937250 Z=0.20566670
MULT= 2 ISPLIT= 8
Atom -10: X=0.99210580 Y=0.29062750 Z=0.79433330
H 4 NPT= 381 R0=0.00050000 RMT= 0.8200 Z: 1.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -11: X=0.27884260 Y=0.91769900 Z=0.20566670
MULT= 2 ISPLIT= 8
Atom -11: X=0.72115740 Y=0.08230100 Z=0.79433330
H 5 NPT= 381 R0=0.00050000 RMT= 0.8200 Z: 1.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
2 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
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