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graphen
Date: 2015/05/10 16:21
Name: Smart   <zsmart754@yahoo.com>

Hello;

I need your guidance, if it is possible. Thanks in advance.
I don't know, how convert one layer Graphen to Graphen to two layer.please if it is possible;you guidance.
Regards,
Smart
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Re: graphen ( No.1 )
Date: 2015/05/14 03:46
Name: Riemann  <riemann.derakhshan@gmail.com>

Dear Smart,

Herewith I've attache the cif and xyz format of A-Batacked bilayer graphene for You.

The structure parameters were generated with Vesta Package. You can fnd it in below link.

http://jp-minerals.org/vesta/en/


Sincerely

Riemann

================ CIF Format =========================================
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name 'Graphene'
_cell_length_a 2.46200
_cell_length_b 2.46200
_cell_length_c 6.70700
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'-y, -x, -z+1/2'
'y, x, z+1/2'
'-x+y, y, -z+1/2'
'x-y, -y, z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C 1.0 0 0 0.25000 Biso 1.000 C
C 1.0 0.33333 0.66667 0.25000 Biso 1.000 C





=================== xyz Format ================================
10
Graphene
C 0.00000 0.00000 1.67675
C -1.23100 2.13215 1.67675
C 2.46200 0.00000 1.67675
C 1.23100 2.13215 1.67675
C 0.00000 0.00000 5.03025
C -1.23100 2.13215 5.03025
C 2.46200 0.00000 5.03025
C 1.23100 2.13215 5.03025
C 0.00000 1.42144 1.67675
C 1.23100 0.71072 5.03025




================ Vesta format ====================================
#VESTA_FORMAT_VERSION 3.0.0


CRYSTAL

TITLE
Graphene

GROUP
194 1 P 63/m m c
SYMOP
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1
0.000000 0.000000 0.000000 -1 0 0 0 -1 0 0 0 -1
0.000000 0.000000 0.000000 0 -1 0 1 -1 0 0 0 1
0.000000 0.000000 0.000000 0 1 0 -1 1 0 0 0 -1
0.000000 0.000000 0.000000 -1 1 0 -1 0 0 0 0 1
0.000000 0.000000 0.000000 1 -1 0 1 0 0 0 0 -1
0.000000 0.000000 0.500000 -1 0 0 0 -1 0 0 0 1
0.000000 0.000000 0.500000 1 0 0 0 1 0 0 0 -1
0.000000 0.000000 0.500000 0 1 0 -1 1 0 0 0 1
0.000000 0.000000 0.500000 0 -1 0 1 -1 0 0 0 -1
0.000000 0.000000 0.500000 1 -1 0 1 0 0 0 0 1
0.000000 0.000000 0.500000 -1 1 0 -1 0 0 0 0 -1
0.000000 0.000000 0.000000 0 1 0 1 0 0 0 0 -1
0.000000 0.000000 0.000000 0 -1 0 -1 0 0 0 0 1
0.000000 0.000000 0.000000 1 -1 0 0 -1 0 0 0 -1
0.000000 0.000000 0.000000 -1 1 0 0 1 0 0 0 1
0.000000 0.000000 0.000000 -1 0 0 -1 1 0 0 0 -1
0.000000 0.000000 0.000000 1 0 0 1 -1 0 0 0 1
0.000000 0.000000 0.500000 0 -1 0 -1 0 0 0 0 -1
0.000000 0.000000 0.500000 0 1 0 1 0 0 0 0 1
0.000000 0.000000 0.500000 -1 1 0 0 1 0 0 0 -1
0.000000 0.000000 0.500000 1 -1 0 0 -1 0 0 0 1
0.000000 0.000000 0.500000 1 0 0 1 -1 0 0 0 -1
0.000000 0.000000 0.500000 -1 0 0 -1 1 0 0 0 1
-1.0 -1.0 -1.0 1 0 0 0 0 0 0 0 0
TRANM
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1
LTRANSL
-1
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
LORIENT
-1 0 0 0 0
1.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 1.000000
LMATRIX
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000
CELLP
2.462000 2.462000 6.707000 90.000000 90.000000 120.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
STRUC
1 C C 1.0000 0.000000 0.000000 0.250000 2b -6m2
0.000000 0.000000 0.000000 0.00
2 C C 1.0000 0.333333 0.666667 0.250000 2c -6m2
0.000000 0.000000 0.000000 0.00
0 0 0 0 0 0 0
THERI 0
1 C 1.000000
2 C 1.000000
0 0 0
SHAPE
0 0 0 0 0.000000 0 0 0 0 0
BOUND
0 1 0 1 0 1
0 0 0 0 0
SBOND
1 C C 0.00000 1.60000 0 0 0 0 1 0.423 1.000 0 0 0
0 0 0 0
SITET
1 C 0.7700 128 73 41 128 73 41 204 0
2 C 0.7700 128 73 41 128 73 41 204 0
0 0 0 0 0 0
SPLAN
0 0 0 0
LBLAT
-1
LBLSP
-1
DLATM
-1
DLBND
-1
DLPLY
-1
ARROW
0 0 0 0 0 0 0 0 0

PLN2D
0 0 0 0
ISURF
0 0 0 0
ATOMT
1 C 0.7700 128 73 41 128 73 41 204
0 0 0 0 0 0
SCENE
-0.389297 0.920716 -0.026995 0.000000
-0.919812 -0.390137 -0.041707 0.000000
-0.048932 0.008594 0.998765 0.000000
0.000000 0.000000 0.000000 1.000000
0.000 0.000
0.000
1.000
HBOND 0 1

STYLE
DISPF 95
MODEL 0 1 0
SURFS 0 1 1
SECTS 96 1
FORMS 0 1
ATOMS 0 0
BONDS 1
POLYS 1
FORMP
1 1.0 0 0 0
ATOMP
24 24 0 50 2.0 0
BONDP
1 16 0.250 1.000 180 180 180
POLYP
204 1 1.000 180 180 180
TEX3P
1 0.00000E+00 1.00000E+00
SECTP
1 0.00000E+00 1.00000E+00 0.00000E+00
HKLPP
0 0 0.000 0 255 110
UCOLP
0 1 1.000 0 0 0
COMPS 1
LABEL 0 12 1.000
PROJT 0 0.962
BKGRC
255 255 255
DPTHQ 1 -0.5000 3.5000
LIGHT0
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
26 26 26 255
179 179 179 255
255 255 255 255
LIGHT1
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT2
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT3
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
ATOMM
204 204 204 255
25.600
BONDM
255 255 255 255
128.000
POLYM
255 255 255 255
128.000
SURFM
0 0 0 255
128.000
FORMM
255 255 255 255
128.000
HKLPM
255 255 255 255
128.000

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Re: graphen ( No.2 )
Date: 2016/06/13 11:45
Name: Jane  <fernandezjane438@gmail.com>

How to create single layer graphene in Vesta? Please help. Thanks!I also wish to align it at an angle as shown.
_____________
| / |
| Fe / Fe |
|____/_______|
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Re: graphen ( No.3 )
Date: 2016/06/13 11:47
Name: Jane  <fernandezjane438@gmail.com>

The figure got changed a bit when I hit reply. I want an inclined layer of graphene at 45degrees between two layers of iron slabs. Would really appreciate any help, thanks in advance!
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