mirror of
https://github.com/triqs/dft_tools
synced 2024-12-27 06:43:40 +01:00
626 lines
28 KiB
Plaintext
626 lines
28 KiB
Plaintext
Title
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Bravais Matrix:
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1.00000 0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 1.00000
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ATOMIC POSITIONS:
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1 3.63025000 3.63025000 3.63025000
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2 0.00000000 0.00000000 0.00000000
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3 3.63025000 0.00000000 0.00000000
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4 0.00000000 3.63025000 0.00000000
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5 0.00000000 0.00000000 3.63025000
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PGLSYM: THE CRYSTAL SYSTEM IS CUBIC
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PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
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PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48
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PGBSYM: SPACE GROUP IS SYMMORPHIC
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PGBSYM: SPACE GROUP CONTAINS INVERSION
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Symmetry operation 1
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-1.00000 0.00000 0.00000
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0.00000 -1.00000 0.00000
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0.00000 0.00000 -1.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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0.0000 -1.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 1 in struct file
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Symmetry operation 2
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-1.00000 0.00000 -0.00000
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0.00000 -1.00000 -0.00000
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0.00000 0.00000 1.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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0.0000 -1.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 -0.0000
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this is operation 2 in struct file
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Symmetry operation 3
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-1.00000 0.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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this is operation 3 in struct file
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Symmetry operation 4
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-1.00000 -0.00000 -0.00000
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0.00000 -0.00000 -1.00000
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0.00000 1.00000 0.00000
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-0.00000 0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 0.0000
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-0.0000 -1.0000 0.0000 -0.0000
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this is operation 4 in struct file
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Symmetry operation 5
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-1.00000 0.00000 -0.00000
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0.00000 0.00000 1.00000
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0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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-0.0000 1.0000 -0.0000 -0.0000
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this is operation 5 in struct file
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Symmetry operation 6
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-1.00000 -0.00000 -0.00000
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0.00000 -0.00000 1.00000
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0.00000 1.00000 0.00000
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-0.00000 0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 0.0000
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-0.0000 1.0000 0.0000 -0.0000
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this is operation 6 in struct file
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Symmetry operation 7
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-1.00000 -0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -1.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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-0.0000 1.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 7 in struct file
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Symmetry operation 8
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-1.00000 -0.00000 -0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 1.00000
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-0.00000 -0.00000 -0.00000
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-1.0000 0.0000 0.0000 -0.0000
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-0.0000 1.0000 0.0000 -0.0000
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-0.0000 0.0000 1.0000 -0.0000
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this is operation 8 in struct file
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Symmetry operation 9
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0.00000 -1.00000 0.00000
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-1.00000 -0.00000 0.00000
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0.00000 0.00000 -1.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 9 in struct file
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Symmetry operation 10
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0.00000 -1.00000 -0.00000
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-1.00000 -0.00000 -0.00000
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0.00000 0.00000 1.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 -0.0000
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this is operation 10 in struct file
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Symmetry operation 11
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0.00000 -1.00000 0.00000
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0.00000 0.00000 -1.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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-1.0000 0.0000 -0.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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this is operation 11 in struct file
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Symmetry operation 12
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-0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 -1.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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-0.0000 -1.0000 0.0000 -0.0000
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this is operation 12 in struct file
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Symmetry operation 13
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0.00000 -1.00000 -0.00000
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0.00000 0.00000 1.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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-1.0000 0.0000 -0.0000 -0.0000
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-0.0000 1.0000 -0.0000 -0.0000
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this is operation 13 in struct file
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Symmetry operation 14
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-0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 1.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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-0.0000 1.0000 0.0000 -0.0000
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this is operation 14 in struct file
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Symmetry operation 15
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-0.00000 -1.00000 0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 -0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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-1.0000 0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 15 in struct file
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Symmetry operation 16
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-0.00000 -1.00000 -0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 1.00000
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0.00000 -0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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-1.0000 0.0000 0.0000 -0.0000
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-0.0000 0.0000 1.0000 -0.0000
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this is operation 16 in struct file
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Symmetry operation 17
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0.00000 0.00000 -1.00000
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-1.00000 0.00000 -0.00000
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0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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-1.0000 -0.0000 -0.0000 -0.0000
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this is operation 17 in struct file
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Symmetry operation 18
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0.00000 -0.00000 -1.00000
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-1.00000 -0.00000 -0.00000
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0.00000 1.00000 0.00000
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-0.00000 0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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this is operation 18 in struct file
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Symmetry operation 19
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0.00000 0.00000 -1.00000
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0.00000 -1.00000 -0.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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-1.0000 -0.0000 -0.0000 -0.0000
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this is operation 19 in struct file
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Symmetry operation 20
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-0.00000 0.00000 -1.00000
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-0.00000 -1.00000 -0.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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0.0000 -1.0000 0.0000 -0.0000
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-1.0000 -0.0000 0.0000 -0.0000
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this is operation 20 in struct file
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Symmetry operation 21
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0.00000 -0.00000 -1.00000
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0.00000 1.00000 0.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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-0.0000 1.0000 -0.0000 0.0000
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-1.0000 0.0000 -0.0000 -0.0000
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this is operation 21 in struct file
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Symmetry operation 22
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-0.00000 -0.00000 -1.00000
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-0.00000 1.00000 0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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-0.0000 1.0000 0.0000 0.0000
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-1.0000 0.0000 0.0000 -0.0000
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this is operation 22 in struct file
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Symmetry operation 23
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-0.00000 0.00000 -1.00000
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1.00000 0.00000 0.00000
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0.00000 -1.00000 -0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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0.0000 0.0000 -1.0000 -0.0000
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-1.0000 0.0000 -0.0000 -0.0000
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this is operation 23 in struct file
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Symmetry operation 24
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-0.00000 -0.00000 -1.00000
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1.00000 0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 0.0000
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-1.0000 0.0000 0.0000 -0.0000
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this is operation 24 in struct file
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Symmetry operation 25
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0.00000 0.00000 1.00000
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-1.00000 0.00000 -0.00000
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0.00000 -1.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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1.0000 -0.0000 -0.0000 -0.0000
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this is operation 25 in struct file
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Symmetry operation 26
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0.00000 -0.00000 1.00000
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-1.00000 -0.00000 -0.00000
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0.00000 1.00000 0.00000
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-0.00000 0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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-0.0000 -0.0000 1.0000 0.0000
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1.0000 -0.0000 0.0000 -0.0000
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this is operation 26 in struct file
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Symmetry operation 27
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0.00000 0.00000 1.00000
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0.00000 -1.00000 -0.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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1.0000 -0.0000 -0.0000 -0.0000
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this is operation 27 in struct file
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Symmetry operation 28
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-0.00000 0.00000 1.00000
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-0.00000 -1.00000 -0.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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0.0000 -1.0000 0.0000 -0.0000
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1.0000 -0.0000 0.0000 -0.0000
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this is operation 28 in struct file
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Symmetry operation 29
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0.00000 -0.00000 1.00000
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0.00000 1.00000 0.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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-0.0000 1.0000 -0.0000 0.0000
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1.0000 0.0000 -0.0000 -0.0000
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this is operation 29 in struct file
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Symmetry operation 30
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-0.00000 -0.00000 1.00000
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-0.00000 1.00000 0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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-0.0000 1.0000 0.0000 0.0000
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1.0000 0.0000 0.0000 -0.0000
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this is operation 30 in struct file
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Symmetry operation 31
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-0.00000 0.00000 1.00000
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1.00000 0.00000 0.00000
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0.00000 -1.00000 -0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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0.0000 0.0000 -1.0000 -0.0000
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1.0000 0.0000 -0.0000 -0.0000
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this is operation 31 in struct file
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Symmetry operation 32
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-0.00000 -0.00000 1.00000
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1.00000 0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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-0.0000 0.0000 1.0000 0.0000
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1.0000 0.0000 0.0000 -0.0000
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this is operation 32 in struct file
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Symmetry operation 33
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0.00000 1.00000 0.00000
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-1.00000 -0.00000 0.00000
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0.00000 0.00000 -1.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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1.0000 -0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 33 in struct file
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Symmetry operation 34
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0.00000 1.00000 0.00000
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-1.00000 -0.00000 -0.00000
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0.00000 0.00000 1.00000
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-0.00000 -0.00000 -0.00000
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0.0000 -1.0000 0.0000 -0.0000
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1.0000 -0.0000 0.0000 -0.0000
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0.0000 -0.0000 1.0000 -0.0000
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this is operation 34 in struct file
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Symmetry operation 35
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0.00000 1.00000 0.00000
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0.00000 0.00000 -1.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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1.0000 0.0000 -0.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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this is operation 35 in struct file
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Symmetry operation 36
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-0.00000 1.00000 0.00000
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-0.00000 -0.00000 -1.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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1.0000 -0.0000 0.0000 -0.0000
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0.0000 -1.0000 0.0000 -0.0000
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this is operation 36 in struct file
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Symmetry operation 37
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0.00000 1.00000 0.00000
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0.00000 0.00000 1.00000
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-1.00000 -0.00000 -0.00000
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-0.00000 -0.00000 -0.00000
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0.0000 0.0000 -1.0000 -0.0000
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1.0000 0.0000 -0.0000 -0.0000
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0.0000 1.0000 -0.0000 -0.0000
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this is operation 37 in struct file
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Symmetry operation 38
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-0.00000 1.00000 -0.00000
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-0.00000 -0.00000 1.00000
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -0.00000
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-0.0000 -0.0000 1.0000 0.0000
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1.0000 -0.0000 0.0000 -0.0000
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-0.0000 1.0000 0.0000 -0.0000
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this is operation 38 in struct file
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Symmetry operation 39
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-0.00000 1.00000 0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 -0.00000 -0.00000
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-0.0000 1.0000 0.0000 0.0000
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1.0000 0.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 39 in struct file
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Symmetry operation 40
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-0.00000 1.00000 0.00000
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1.00000 0.00000 0.00000
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0.00000 0.00000 1.00000
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0.00000 -0.00000 0.00000
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-0.0000 1.0000 0.0000 0.0000
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1.0000 0.0000 0.0000 -0.0000
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0.0000 0.0000 1.0000 0.0000
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this is operation 40 in struct file
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Symmetry operation 41
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1.00000 0.00000 0.00000
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0.00000 -1.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 -0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 -1.0000 0.0000 -0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 41 in struct file
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Symmetry operation 42
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1.00000 0.00000 0.00000
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0.00000 -1.00000 -0.00000
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0.00000 0.00000 1.00000
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0.00000 -0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 -1.0000 0.0000 -0.0000
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0.0000 -0.0000 1.0000 -0.0000
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this is operation 42 in struct file
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Symmetry operation 43
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1.00000 0.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 -1.00000 -0.00000
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0.00000 -0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 -1.0000 -0.0000
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0.0000 -1.0000 -0.0000 -0.0000
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this is operation 43 in struct file
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Symmetry operation 44
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1.00000 0.00000 0.00000
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0.00000 -0.00000 -1.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 -0.0000 1.0000 0.0000
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0.0000 -1.0000 0.0000 -0.0000
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this is operation 44 in struct file
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Symmetry operation 45
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1.00000 0.00000 0.00000
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0.00000 0.00000 1.00000
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0.00000 -1.00000 -0.00000
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0.00000 -0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 -1.0000 -0.0000
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0.0000 1.0000 -0.0000 -0.0000
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this is operation 45 in struct file
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Symmetry operation 46
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1.00000 0.00000 -0.00000
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0.00000 -0.00000 1.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 -0.0000 1.0000 0.0000
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-0.0000 1.0000 0.0000 -0.0000
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this is operation 46 in struct file
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Symmetry operation 47
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1.00000 0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 -1.00000
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0.00000 0.00000 -0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 0.0000 0.0000
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0.0000 0.0000 -1.0000 -0.0000
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this is operation 47 in struct file
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Symmetry operation 48
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1.00000 0.00000 0.00000
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0.00000 1.00000 0.00000
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0.00000 0.00000 1.00000
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0.00000 0.00000 0.00000
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1.0000 0.0000 0.0000 0.0000
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0.0000 1.0000 0.0000 0.0000
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0.0000 0.0000 1.0000 0.0000
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this is operation 48 in struct file
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DETERMINATION OF POINTGROUP FOR ALL POSITIONS
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Title
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1 3.6302500 3.6302500 3.6302500
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2 10.8907500 3.6302500 3.6302500
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3 3.6302500 10.8907500 3.6302500
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4 3.6302500 3.6302500 10.8907500
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Sr : 4 Atoms, Index 1 to 4
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5 0.0000000 0.0000000 0.0000000
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6 7.2605000 0.0000000 0.0000000
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7 0.0000000 7.2605000 0.0000000
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8 0.0000000 0.0000000 7.2605000
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V : 4 Atoms, Index 5 to 8
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9 3.6302500 0.0000000 0.0000000
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10 10.8907500 0.0000000 0.0000000
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11 3.6302500 7.2605000 0.0000000
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12 3.6302500 0.0000000 7.2605000
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13 0.0000000 3.6302500 0.0000000
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14 7.2605000 3.6302500 0.0000000
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15 0.0000000 10.8907500 0.0000000
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16 0.0000000 3.6302500 7.2605000
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17 0.0000000 0.0000000 3.6302500
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18 7.2605000 0.0000000 3.6302500
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19 0.0000000 7.2605000 3.6302500
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20 0.0000000 0.0000000 10.8907500
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O : 12 Atoms, Index 9 to 20
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number of atoms: 20
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ATOM: 1
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Sr operation # 1 1
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Sr operation # 2 -1
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Sr operation # 3 2 || x
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Sr operation # 4 2 || y
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Sr operation # 5 2 || z
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Sr operation # 6 m n z
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Sr operation # 7 m n y
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Sr operation # 8 m n x
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Sr operation # 9 4 || x
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Sr operation # 10 4 || y
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Sr operation # 11 4 || z
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Sr operation # 12 m n 110
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Sr operation # 13 m n -110
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Sr operation # 14 m n 101
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Sr operation # 15 m n 011
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Sr operation # 16 m n -101
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Sr operation # 17 m n 0-11
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Sr operation # 18 2 || 110
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Sr operation # 19 2 || -110
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Sr operation # 20 2 || 101
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Sr operation # 21 2 || 011
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Sr operation # 22 2 || -101
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Sr operation # 23 2 || 0-11
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Sr operation # 24 3 || 111
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Sr operation # 25 3 || 11-1
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Sr operation # 26 3 || -111
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Sr operation # 27 3 || 1-11
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Sr operation # 28 S6 || 111
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Sr operation # 29 S6 || -1-11
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Sr operation # 30 S6 || 1-1-1
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Sr operation # 31 S6 || 1-11
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Sr operation # 32 S4 || x
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Sr operation # 33 S4 || y
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Sr operation # 34 S4 || z
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Sr operation # 35 4 || x
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Sr operation # 36 4 || y
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Sr operation # 37 4 || z
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Sr operation # 38 3 || 111
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Sr operation # 39 3 || 11-1
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Sr operation # 40 3 || -111
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Sr operation # 41 3 || 1-11
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Sr operation # 42 S6 || 111
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Sr operation # 43 S6 || -1-11
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Sr operation # 44 S6 || 1-1-1
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Sr operation # 45 S6 || 1-11
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Sr operation # 46 S4 || x
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Sr operation # 47 S4 || y
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Sr operation # 48 S4 || z
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pointgroup is m3m (pos. iatnr!!)
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axes should be: any
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z-rotation vector: 0.0000 0.0000 1.0000
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y-rotation vector: 0.0000 0.0000 0.0000 0
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LOCAL ROT MATRIX: NEW OLD
|
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1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
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lm: 0 0 4 0 4 4 6 0 6 4
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==============================================
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ATOM: 2
|
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V operation # 1 1
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V operation # 2 -1
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V operation # 3 2 || x
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V operation # 4 2 || y
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V operation # 5 2 || z
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V operation # 6 m n z
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V operation # 7 m n y
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V operation # 8 m n x
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V operation # 9 4 || x
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V operation # 10 4 || y
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V operation # 11 4 || z
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V operation # 12 m n 110
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V operation # 13 m n -110
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V operation # 14 m n 101
|
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V operation # 15 m n 011
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V operation # 16 m n -101
|
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V operation # 17 m n 0-11
|
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V operation # 18 2 || 110
|
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V operation # 19 2 || -110
|
|
V operation # 20 2 || 101
|
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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
|
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V operation # 33 S4 || y
|
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V operation # 34 S4 || z
|
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V operation # 35 4 || x
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V operation # 36 4 || y
|
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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
|
|
==============================================
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