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
![メンテ](./img/mente.gif) |
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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