SnO2的[111]twin的构建

SnO2111TWIN
!BEGIN
---------------------------------
1.simpleDIM:
[4 4 6]
********************************
2.rotationRoundFixedAxis:
-fixedAxis:
[[0.5 0.5 0.5]
 [0.5 0.5 1. ]]
-angle:45
********************************
3.rotationRoundFixedAxis:
-fixedAxis:
[[0.5 0.5 0.5]
 [0.5 1.  0.5]]
-angle:115.36604174
********************************
4.rotationRoundFixedAxis:
-fixedAxis:
[[0.5 0.5 0.5]
 [0.5 0.5 1. ]]
-angle:23.07186614
********************************
5.move2point:
-refElement:['Sn', 108]
-point:[0.5, 0.55936, 0.81947]
********************************
6.cutLattice:
[[0.  0.5]
 [0.  1. ]
 [0.  1. ]]
********************************
7.screen:
[[0.5 0.  1. ]
 [0.5 1.  0. ]
 [0.5 0.  0. ]]
********************************
8.cutLattice:
[[0.08354 0.91686]
 [0.      1.     ]
 [0.      1.     ]]
********************************
9.getAngle:
-refElement:
[0.64014207 0.88395696 0.03773595]
[0.63934731 0.50000419 0.50000292]
*Return:
alpha:90.11859880547024
beta :179.88140119453095
gamma:39.551623820925315
********************************
10.getAngle:
-refElement:
[0.64014207 0.88395696 0.03773595]
[0.63934731 0.50000419 0.50000292]
*Return:
alpha:90.11859880547024
beta :179.88140119453095
gamma:39.551623820925315
********************************
11.rotationRoundFixedAxis:
-fixedAxis:
[[1.  0.5 0.5]
 [0.5 0.5 0.5]]
-angle:39.551623820925315
********************************
12.cutLattice:
[[0.      1.     ]
 [0.37532 0.62538]
 [0.40736 0.70784]]
********************************
13.move2point:
-refElement:['Sn', 1]
-point:[0, 0.49993, 0.68527]
********************************
14.move2point:
-refElement:['Sn', 19]
-point:[0.8333, 0, 0.53469]
********************************
15.move2point:
-refElement:['Sn', 7]
-point:[0.41566, 0.1247, 0]
********************************
16.Direct2Cartesian:YES
********************************
17.cutLattice:
[[0.      0.83291]
 [0.      0.25   ]
 [0.      0.30046]]
********************************
FINISHED!
---------------------------------

=================================

the input file:F:/workstation/SnO2[111]Twin/Structure/CONTCAR
o2 sn1                                  
   1.00000000000000     
     4.8294466954312734   -0.0000000000000000    0.0000000000000000
    -0.0000000000000000    4.8294466954312734    0.0000000000000000
     0.0000000000000000    0.0000000000000000    3.2381011186269393
   Sn   O 
     2     4
Direct
 -0.0000000000000000  0.0000000000000000 -0.0000000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.3065564695115765  0.3065564695115765 -0.0000000000000000
  0.6934435304884238  0.6934435304884238  0.0000000000000000
  0.1934435304884234  0.8065564695115762  0.5000000000000000
  0.8065564695115762  0.1934435304884234  0.5000000000000000
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00