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dft_tools/test/python/elk/elk_transport_convert/SYMCRYS.OUT
AlynJ c202286341
Elk Transport code and subsequent updates (#229) 
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2023-01-04 17:16:57 -05:00

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(translation vectors and rotation matrices are in lattice coordinates)
48 : nsymcrys
Crystal symmetry : 1
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 2
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 -1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 3
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 -1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 4
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 -1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 5
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 6
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 7
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 8
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 9
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
-1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 10
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
-1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 11
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 -1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 12
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 -1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 13
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 14
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 15
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 16
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 17
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
-1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 18
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
-1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 19
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 -1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 20
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 -1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 21
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 22
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 23
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 24
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 25
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
-1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 26
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
-1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 27
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 -1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 28
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 -1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 29
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 30
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 31
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 32
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 33
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
-1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 34
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
-1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 35
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 -1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 36
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 -1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 37
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 38
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 39
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 40
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 41
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 -1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 42
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 -1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 43
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 -1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 44
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 -1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 45
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 46
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 47
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 48
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 -1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
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