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6/m point group dataset for irreps

This commit is contained in:
Atsushi Togo 2017-09-09 16:05:06 +02:00
parent 747163090c
commit cfacfaa15d
1 changed files with 46 additions and 1 deletions
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47
phonopy/phonon/irreps.py
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@ -559,7 +559,52 @@ character_table = {
'-6': None,
# C6h (23)
'6/m': None,
'6/m':
[{'rotation_list': ('E', 'C6', 'C3', 'C2', 'i', 'S3', 'S6', 'sgh'),
'character_table': {'Ag': ( 1, 1, 1, 1, 1, 1, 1, 1 ),
'Bg': ( 1,-1, 1,-1, 1,-1, 1,-1 ),
'E1g': ( 2, 1,-1,-2, 2, 1,-1,-2 ),
'E2g': ( 2,-1,-1, 2, 2,-1,-1, 2 ),
'Au': ( 1, 1, 1, 1,-1,-1,-1,-1 ),
'Bu': ( 1,-1, 1,-1,-1, 1,-1, 1 ),
'E1u': ( 2, 1,-1,-2,-2,-1, 1, 2 ),
'E2u': ( 2,-1,-1, 2,-2, 1, 1,-2 )},
'mapping_table': {'E' : ((( 1, 0, 0 ),
( 0, 1, 0 ),
( 0, 0, 1 )),),
'C6' : ((( 1,-1, 0 ),
( 1, 0, 0 ),
( 0, 0, 1 )),
(( 0, 1, 0 ),
(-1, 1, 0 ),
( 0, 0, 1 )),),
'C3' : ((( 0,-1, 0 ),
( 1,-1, 0 ),
( 0, 0, 1 )),
((-1, 1, 0 ),
(-1, 0, 0 ),
( 0, 0, 1 )),),
'C2' : (((-1, 0, 0 ),
( 0,-1, 0 ),
( 0, 0, 1 )),),
'i' : (((-1, 0, 0 ),
( 0,-1, 0 ),
( 0, 0,-1 )),),
'S3' : (((-1, 1, 0 ),
(-1, 0, 0 ),
( 0, 0,-1 )),
(( 0,-1, 0 ),
( 1,-1, 0 ),
( 0, 0,-1 )),),
'S6' : ((( 0, 1, 0 ),
(-1, 1, 0 ),
( 0, 0,-1 )),
(( 1,-1, 0 ),
( 1, 0, 0 ),
( 0, 0,-1 )),),
'sgh' : ((( 1, 0, 0 ),
( 0, 1, 0 ),
( 0, 0,-1 )),)}}],
# D6 (24)
'622': None,