mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
ce4aed3551
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
581 lines
11 KiB
Plaintext
581 lines
11 KiB
Plaintext
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(translation vectors and rotation matrices are in lattice coordinates)
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48 : nsymcrys
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Crystal symmetry : 1
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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1 0 0
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0 1 0
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0 0 1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 2
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 -1 0
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0 0 -1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 3
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 0 -1
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0 -1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 4
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 0 -1
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0 1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 5
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 0 1
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0 -1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 6
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 0 1
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0 1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 7
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 1 0
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0 0 -1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 8
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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-1 0 0
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0 1 0
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|
0 0 1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 9
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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-1 0 0
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0 0 -1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 10
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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-1 0 0
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0 0 1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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|
|
Crystal symmetry : 11
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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0 0 -1
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|
-1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 12
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|
spatial translation :
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|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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0 -1 0
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0 0 -1
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|
1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 13
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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|
0 0 1
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|
-1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 14
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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0 0 1
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1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 15
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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1 0 0
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0 0 -1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 16
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 -1 0
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1 0 0
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0 0 1
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 17
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 0 -1
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-1 0 0
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0 -1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 18
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|
spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 0 -1
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-1 0 0
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0 1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 19
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spatial translation :
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0.000000000 0.000000000 0.000000000
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spatial rotation :
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0 0 -1
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|
0 -1 0
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|
-1 0 0
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|
global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 20
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|
spatial translation :
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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0 0 -1
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0 -1 0
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1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 21
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|
spatial translation :
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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0 0 -1
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|
0 1 0
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|
-1 0 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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Crystal symmetry : 22
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|
spatial translation :
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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0 0 -1
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|
0 1 0
|
|
1 0 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 23
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
|
|
spatial rotation :
|
|
0 0 -1
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|
1 0 0
|
|
0 -1 0
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|
global spin rotation :
|
|
1 0 0
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|
0 1 0
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0 0 1
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|
|
Crystal symmetry : 24
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
|
|
spatial rotation :
|
|
0 0 -1
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|
1 0 0
|
|
0 1 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
|
|
Crystal symmetry : 25
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 0 1
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|
-1 0 0
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|
0 -1 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
|
Crystal symmetry : 26
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
|
0 0 1
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|
-1 0 0
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|
0 1 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
|
Crystal symmetry : 27
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
|
0 0 1
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|
0 -1 0
|
|
-1 0 0
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|
global spin rotation :
|
|
1 0 0
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|
0 1 0
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0 0 1
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|
|
Crystal symmetry : 28
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 0 1
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|
0 -1 0
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|
1 0 0
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|
global spin rotation :
|
|
1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 29
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 0 1
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|
0 1 0
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|
-1 0 0
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|
global spin rotation :
|
|
1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 30
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spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
|
0 0 1
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|
0 1 0
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|
1 0 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 31
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
|
0 0 1
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|
1 0 0
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|
0 -1 0
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global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 32
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 0 1
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|
1 0 0
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|
0 1 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
|
Crystal symmetry : 33
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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spatial rotation :
|
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0 1 0
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|
-1 0 0
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|
0 0 -1
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|
global spin rotation :
|
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1 0 0
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|
0 1 0
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|
0 0 1
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|
|
Crystal symmetry : 34
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spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 1 0
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|
-1 0 0
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|
0 0 1
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|
global spin rotation :
|
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1 0 0
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|
0 1 0
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0 0 1
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|
|
|
Crystal symmetry : 35
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
|
|
spatial rotation :
|
|
0 1 0
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|
0 0 -1
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|
-1 0 0
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|
global spin rotation :
|
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1 0 0
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|
0 1 0
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0 0 1
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|
|
|
Crystal symmetry : 36
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spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 1 0
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|
0 0 -1
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|
1 0 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 37
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|
spatial translation :
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 1 0
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|
0 0 1
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|
-1 0 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 38
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spatial translation :
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 1 0
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|
0 0 1
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|
1 0 0
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|
global spin rotation :
|
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1 0 0
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0 1 0
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0 0 1
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|
|
Crystal symmetry : 39
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
|
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0 1 0
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|
1 0 0
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|
0 0 -1
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global spin rotation :
|
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1 0 0
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|
0 1 0
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0 0 1
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|
|
Crystal symmetry : 40
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
|
|
spatial rotation :
|
|
0 1 0
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|
1 0 0
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|
0 0 1
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|
global spin rotation :
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1 0 0
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0 1 0
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0 0 1
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|
Crystal symmetry : 41
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|
spatial translation :
|
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0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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1 0 0
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|
0 -1 0
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|
0 0 -1
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|
global spin rotation :
|
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1 0 0
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|
0 1 0
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0 0 1
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|
|
Crystal symmetry : 42
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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1 0 0
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|
0 -1 0
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|
0 0 1
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|
global spin rotation :
|
|
1 0 0
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|
0 1 0
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|
0 0 1
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|
|
|
Crystal symmetry : 43
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|
spatial translation :
|
|
0.000000000 0.000000000 0.000000000
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|
spatial rotation :
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1 0 0
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|
0 0 -1
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|
0 -1 0
|
|
global spin rotation :
|
|
1 0 0
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|
0 1 0
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|
0 0 1
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|
|
|
Crystal symmetry : 44
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|
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
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|
0 1 0
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|
0 0 1
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|
|
|
Crystal symmetry : 45
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|
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
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|
|
|
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
|