mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
626 lines
28 KiB
Plaintext
626 lines
28 KiB
Plaintext
Title
|
|
Bravais Matrix:
|
|
1.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
ATOMIC POSITIONS:
|
|
1 3.63025000 3.63025000 3.63025000
|
|
2 0.00000000 0.00000000 0.00000000
|
|
3 3.63025000 0.00000000 0.00000000
|
|
4 0.00000000 3.63025000 0.00000000
|
|
5 0.00000000 0.00000000 3.63025000
|
|
PGLSYM: THE CRYSTAL SYSTEM IS CUBIC
|
|
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
|
|
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48
|
|
PGBSYM: SPACE GROUP IS SYMMORPHIC
|
|
PGBSYM: SPACE GROUP CONTAINS INVERSION
|
|
Symmetry operation 1
|
|
-1.00000 0.00000 0.00000
|
|
0.00000 -1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 1 in struct file
|
|
Symmetry operation 2
|
|
-1.00000 0.00000 -0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 -0.0000
|
|
this is operation 2 in struct file
|
|
Symmetry operation 3
|
|
-1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
this is operation 3 in struct file
|
|
Symmetry operation 4
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -1.00000
|
|
0.00000 1.00000 0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-0.0000 -1.0000 0.0000 -0.0000
|
|
this is operation 4 in struct file
|
|
Symmetry operation 5
|
|
-1.00000 0.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-0.0000 1.0000 -0.0000 -0.0000
|
|
this is operation 5 in struct file
|
|
Symmetry operation 6
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 1.00000
|
|
0.00000 1.00000 0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
this is operation 6 in struct file
|
|
Symmetry operation 7
|
|
-1.00000 -0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 7 in struct file
|
|
Symmetry operation 8
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
-0.0000 0.0000 1.0000 -0.0000
|
|
this is operation 8 in struct file
|
|
Symmetry operation 9
|
|
0.00000 -1.00000 0.00000
|
|
-1.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 9 in struct file
|
|
Symmetry operation 10
|
|
0.00000 -1.00000 -0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 -0.0000
|
|
this is operation 10 in struct file
|
|
Symmetry operation 11
|
|
0.00000 -1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-1.0000 0.0000 -0.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
this is operation 11 in struct file
|
|
Symmetry operation 12
|
|
-0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 -1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
-0.0000 -1.0000 0.0000 -0.0000
|
|
this is operation 12 in struct file
|
|
Symmetry operation 13
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-1.0000 0.0000 -0.0000 -0.0000
|
|
-0.0000 1.0000 -0.0000 -0.0000
|
|
this is operation 13 in struct file
|
|
Symmetry operation 14
|
|
-0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
this is operation 14 in struct file
|
|
Symmetry operation 15
|
|
-0.00000 -1.00000 0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 15 in struct file
|
|
Symmetry operation 16
|
|
-0.00000 -1.00000 -0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
-0.0000 0.0000 1.0000 -0.0000
|
|
this is operation 16 in struct file
|
|
Symmetry operation 17
|
|
0.00000 0.00000 -1.00000
|
|
-1.00000 0.00000 -0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-1.0000 -0.0000 -0.0000 -0.0000
|
|
this is operation 17 in struct file
|
|
Symmetry operation 18
|
|
0.00000 -0.00000 -1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 1.00000 0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
this is operation 18 in struct file
|
|
Symmetry operation 19
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
-1.0000 -0.0000 -0.0000 -0.0000
|
|
this is operation 19 in struct file
|
|
Symmetry operation 20
|
|
-0.00000 0.00000 -1.00000
|
|
-0.00000 -1.00000 -0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-1.0000 -0.0000 0.0000 -0.0000
|
|
this is operation 20 in struct file
|
|
Symmetry operation 21
|
|
0.00000 -0.00000 -1.00000
|
|
0.00000 1.00000 0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-0.0000 1.0000 -0.0000 0.0000
|
|
-1.0000 0.0000 -0.0000 -0.0000
|
|
this is operation 21 in struct file
|
|
Symmetry operation 22
|
|
-0.00000 -0.00000 -1.00000
|
|
-0.00000 1.00000 0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
this is operation 22 in struct file
|
|
Symmetry operation 23
|
|
-0.00000 0.00000 -1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-1.0000 0.0000 -0.0000 -0.0000
|
|
this is operation 23 in struct file
|
|
Symmetry operation 24
|
|
-0.00000 -0.00000 -1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
-0.0000 0.0000 1.0000 0.0000
|
|
-1.0000 0.0000 0.0000 -0.0000
|
|
this is operation 24 in struct file
|
|
Symmetry operation 25
|
|
0.00000 0.00000 1.00000
|
|
-1.00000 0.00000 -0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
1.0000 -0.0000 -0.0000 -0.0000
|
|
this is operation 25 in struct file
|
|
Symmetry operation 26
|
|
0.00000 -0.00000 1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 1.00000 0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
this is operation 26 in struct file
|
|
Symmetry operation 27
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
1.0000 -0.0000 -0.0000 -0.0000
|
|
this is operation 27 in struct file
|
|
Symmetry operation 28
|
|
-0.00000 0.00000 1.00000
|
|
-0.00000 -1.00000 -0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
this is operation 28 in struct file
|
|
Symmetry operation 29
|
|
0.00000 -0.00000 1.00000
|
|
0.00000 1.00000 0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
-0.0000 1.0000 -0.0000 0.0000
|
|
1.0000 0.0000 -0.0000 -0.0000
|
|
this is operation 29 in struct file
|
|
Symmetry operation 30
|
|
-0.00000 -0.00000 1.00000
|
|
-0.00000 1.00000 0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
1.0000 0.0000 0.0000 -0.0000
|
|
this is operation 30 in struct file
|
|
Symmetry operation 31
|
|
-0.00000 0.00000 1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
1.0000 0.0000 -0.0000 -0.0000
|
|
this is operation 31 in struct file
|
|
Symmetry operation 32
|
|
-0.00000 -0.00000 1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
-0.0000 0.0000 1.0000 0.0000
|
|
1.0000 0.0000 0.0000 -0.0000
|
|
this is operation 32 in struct file
|
|
Symmetry operation 33
|
|
0.00000 1.00000 0.00000
|
|
-1.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 33 in struct file
|
|
Symmetry operation 34
|
|
0.00000 1.00000 0.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
0.0000 -0.0000 1.0000 -0.0000
|
|
this is operation 34 in struct file
|
|
Symmetry operation 35
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
1.0000 0.0000 -0.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
this is operation 35 in struct file
|
|
Symmetry operation 36
|
|
-0.00000 1.00000 0.00000
|
|
-0.00000 -0.00000 -1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
this is operation 36 in struct file
|
|
Symmetry operation 37
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
-1.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
1.0000 0.0000 -0.0000 -0.0000
|
|
0.0000 1.0000 -0.0000 -0.0000
|
|
this is operation 37 in struct file
|
|
Symmetry operation 38
|
|
-0.00000 1.00000 -0.00000
|
|
-0.00000 -0.00000 1.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 -0.0000 1.0000 0.0000
|
|
1.0000 -0.0000 0.0000 -0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
this is operation 38 in struct file
|
|
Symmetry operation 39
|
|
-0.00000 1.00000 0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -0.00000 -0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 39 in struct file
|
|
Symmetry operation 40
|
|
-0.00000 1.00000 0.00000
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -0.00000 0.00000
|
|
-0.0000 1.0000 0.0000 0.0000
|
|
1.0000 0.0000 0.0000 -0.0000
|
|
0.0000 0.0000 1.0000 0.0000
|
|
this is operation 40 in struct file
|
|
Symmetry operation 41
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 41 in struct file
|
|
Symmetry operation 42
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
0.0000 -0.0000 1.0000 -0.0000
|
|
this is operation 42 in struct file
|
|
Symmetry operation 43
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
0.0000 -1.0000 -0.0000 -0.0000
|
|
this is operation 43 in struct file
|
|
Symmetry operation 44
|
|
1.00000 0.00000 0.00000
|
|
0.00000 -0.00000 -1.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 -0.0000 1.0000 0.0000
|
|
0.0000 -1.0000 0.0000 -0.0000
|
|
this is operation 44 in struct file
|
|
Symmetry operation 45
|
|
1.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 -1.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
0.0000 1.0000 -0.0000 -0.0000
|
|
this is operation 45 in struct file
|
|
Symmetry operation 46
|
|
1.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 1.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 -0.0000 1.0000 0.0000
|
|
-0.0000 1.0000 0.0000 -0.0000
|
|
this is operation 46 in struct file
|
|
Symmetry operation 47
|
|
1.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 -1.00000
|
|
0.00000 0.00000 -0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000 -1.0000 -0.0000
|
|
this is operation 47 in struct file
|
|
Symmetry operation 48
|
|
1.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000
|
|
0.00000 0.00000 1.00000
|
|
0.00000 0.00000 0.00000
|
|
1.0000 0.0000 0.0000 0.0000
|
|
0.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000 1.0000 0.0000
|
|
this is operation 48 in struct file
|
|
|
|
|
|
|
|
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
|
|
Title
|
|
1 3.6302500 3.6302500 3.6302500
|
|
2 10.8907500 3.6302500 3.6302500
|
|
3 3.6302500 10.8907500 3.6302500
|
|
4 3.6302500 3.6302500 10.8907500
|
|
Sr : 4 Atoms, Index 1 to 4
|
|
5 0.0000000 0.0000000 0.0000000
|
|
6 7.2605000 0.0000000 0.0000000
|
|
7 0.0000000 7.2605000 0.0000000
|
|
8 0.0000000 0.0000000 7.2605000
|
|
V : 4 Atoms, Index 5 to 8
|
|
9 3.6302500 0.0000000 0.0000000
|
|
10 10.8907500 0.0000000 0.0000000
|
|
11 3.6302500 7.2605000 0.0000000
|
|
12 3.6302500 0.0000000 7.2605000
|
|
13 0.0000000 3.6302500 0.0000000
|
|
14 7.2605000 3.6302500 0.0000000
|
|
15 0.0000000 10.8907500 0.0000000
|
|
16 0.0000000 3.6302500 7.2605000
|
|
17 0.0000000 0.0000000 3.6302500
|
|
18 7.2605000 0.0000000 3.6302500
|
|
19 0.0000000 7.2605000 3.6302500
|
|
20 0.0000000 0.0000000 10.8907500
|
|
O : 12 Atoms, Index 9 to 20
|
|
number of atoms: 20
|
|
|
|
ATOM: 1
|
|
Sr operation # 1 1
|
|
Sr operation # 2 -1
|
|
Sr operation # 3 2 || x
|
|
Sr operation # 4 2 || y
|
|
Sr operation # 5 2 || z
|
|
Sr operation # 6 m n z
|
|
Sr operation # 7 m n y
|
|
Sr operation # 8 m n x
|
|
Sr operation # 9 4 || x
|
|
Sr operation # 10 4 || y
|
|
Sr operation # 11 4 || z
|
|
Sr operation # 12 m n 110
|
|
Sr operation # 13 m n -110
|
|
Sr operation # 14 m n 101
|
|
Sr operation # 15 m n 011
|
|
Sr operation # 16 m n -101
|
|
Sr operation # 17 m n 0-11
|
|
Sr operation # 18 2 || 110
|
|
Sr operation # 19 2 || -110
|
|
Sr operation # 20 2 || 101
|
|
Sr operation # 21 2 || 011
|
|
Sr operation # 22 2 || -101
|
|
Sr operation # 23 2 || 0-11
|
|
Sr operation # 24 3 || 111
|
|
Sr operation # 25 3 || 11-1
|
|
Sr operation # 26 3 || -111
|
|
Sr operation # 27 3 || 1-11
|
|
Sr operation # 28 S6 || 111
|
|
Sr operation # 29 S6 || -1-11
|
|
Sr operation # 30 S6 || 1-1-1
|
|
Sr operation # 31 S6 || 1-11
|
|
Sr operation # 32 S4 || x
|
|
Sr operation # 33 S4 || y
|
|
Sr operation # 34 S4 || z
|
|
Sr operation # 35 4 || x
|
|
Sr operation # 36 4 || y
|
|
Sr operation # 37 4 || z
|
|
Sr operation # 38 3 || 111
|
|
Sr operation # 39 3 || 11-1
|
|
Sr operation # 40 3 || -111
|
|
Sr operation # 41 3 || 1-11
|
|
Sr operation # 42 S6 || 111
|
|
Sr operation # 43 S6 || -1-11
|
|
Sr operation # 44 S6 || 1-1-1
|
|
Sr operation # 45 S6 || 1-11
|
|
Sr operation # 46 S4 || x
|
|
Sr operation # 47 S4 || y
|
|
Sr operation # 48 S4 || z
|
|
pointgroup is m3m (pos. iatnr!!)
|
|
axes should be: any
|
|
z-rotation vector: 0.0000 0.0000 1.0000
|
|
y-rotation vector: 0.0000 0.0000 0.0000 0
|
|
LOCAL ROT MATRIX: NEW OLD
|
|
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
|
lm: 0 0 4 0 4 4 6 0 6 4
|
|
==============================================
|
|
|
|
ATOM: 2
|
|
V operation # 1 1
|
|
V operation # 2 -1
|
|
V operation # 3 2 || x
|
|
V operation # 4 2 || y
|
|
V operation # 5 2 || z
|
|
V operation # 6 m n z
|
|
V operation # 7 m n y
|
|
V operation # 8 m n x
|
|
V operation # 9 4 || x
|
|
V operation # 10 4 || y
|
|
V operation # 11 4 || z
|
|
V operation # 12 m n 110
|
|
V operation # 13 m n -110
|
|
V operation # 14 m n 101
|
|
V operation # 15 m n 011
|
|
V operation # 16 m n -101
|
|
V operation # 17 m n 0-11
|
|
V operation # 18 2 || 110
|
|
V operation # 19 2 || -110
|
|
V operation # 20 2 || 101
|
|
V operation # 21 2 || 011
|
|
V operation # 22 2 || -101
|
|
V operation # 23 2 || 0-11
|
|
V operation # 24 3 || 111
|
|
V operation # 25 3 || 11-1
|
|
V operation # 26 3 || -111
|
|
V operation # 27 3 || 1-11
|
|
V operation # 28 S6 || 111
|
|
V operation # 29 S6 || -1-11
|
|
V operation # 30 S6 || 1-1-1
|
|
V operation # 31 S6 || 1-11
|
|
V operation # 32 S4 || x
|
|
V operation # 33 S4 || y
|
|
V operation # 34 S4 || z
|
|
V operation # 35 4 || x
|
|
V operation # 36 4 || y
|
|
V operation # 37 4 || z
|
|
V operation # 38 3 || 111
|
|
V operation # 39 3 || 11-1
|
|
V operation # 40 3 || -111
|
|
V operation # 41 3 || 1-11
|
|
V operation # 42 S6 || 111
|
|
V operation # 43 S6 || -1-11
|
|
V operation # 44 S6 || 1-1-1
|
|
V operation # 45 S6 || 1-11
|
|
V operation # 46 S4 || x
|
|
V operation # 47 S4 || y
|
|
V operation # 48 S4 || z
|
|
pointgroup is m3m (pos. iatnr!!)
|
|
axes should be: any
|
|
z-rotation vector: 0.0000 0.0000 1.0000
|
|
y-rotation vector: 0.0000 0.0000 0.0000 0
|
|
LOCAL ROT MATRIX: NEW OLD
|
|
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
|
lm: 0 0 4 0 4 4 6 0 6 4
|
|
==============================================
|
|
|
|
ATOM: -3
|
|
O operation # 1 1
|
|
O operation # 2 -1
|
|
O operation # 3 2 || x
|
|
O operation # 4 2 || y
|
|
O operation # 5 2 || z
|
|
O operation # 6 m n z
|
|
O operation # 7 m n y
|
|
O operation # 8 m n x
|
|
O operation # 9 4 || x
|
|
O operation # 15 m n 011
|
|
O operation # 17 m n 0-11
|
|
O operation # 21 2 || 011
|
|
O operation # 23 2 || 0-11
|
|
O operation # 32 S4 || x
|
|
O operation # 35 4 || x
|
|
O operation # 46 S4 || x
|
|
pointgroup is 4/mmm (neg. iatnr!!)
|
|
axes should be: 4 || z, m n z, m n x
|
|
z-rotation vector: 1.0000 0.0000 0.0000
|
|
y-rotation vector: 0.0000 1.0000 0.0000 2
|
|
LOCAL ROT MATRIX: NEW OLD
|
|
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
|
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
|
-1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000
|
|
lm: 0 0 2 0 4 0 4 4 6 0 6 4
|
|
==============================================
|