Hi
I am working with a triclinic unit cell of albite (mp-721988: NaAlSi3O8 (Triclinic, P-1, 2)) and am hoping to replicate in such a fashion that I can form an orthogonal unit cell which I can then look at different free surfaces.
I have seen in previous discussions the idea of certain replications followed by removing the tilt:
atom_style full
read_data al2o3
comm_modify cutoff 10.0
replicate 1 2 1
change_box all xy final 0.0
change_box all ortho
set group all image 0 0 0
write_data o-al2o3.data
However I am thinking these cases only work for specific tilt angles. Is there a way to know how best replicate it before removing the tilt? I don’t want to just blindly do it as I am concerned about poor physics, overlap etc. Below is the albite data file:
Thanks
Liam
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Mon Apr 05 10:16:16 -0230 2021
26 atoms
4 atom types
-1.841500 5.417500 xlo xhi
-1.889768 5.521768 ylo yhi
-0.000055 6.462055 zlo zhi
-1.374985 -2.308739 -3.779208 xy xz yz
Pair Coeffs
1 AL
2 NA
3 O
4 SI
Bond Coeffs
1
Masses
1 26.981539 # AL
2 22.989771 # NA
3 15.999400 # O
4 28.085501 # SI
Atoms # full
1 1 2 0.000000 -2.262000 4.409000 4.810000 # NA UNL
2 2 2 0.000000 5.838000 -0.777000 1.652000 # NA UNL
3 1 1 0.000000 4.686000 -0.570000 5.298000 # AL UNL
4 2 1 0.000000 -1.111000 4.202000 1.164000 # AL UNL
5 2 4 0.000000 2.989000 4.092000 1.126000 # SI UNL
6 1 4 0.000000 0.586000 -0.460000 5.337000 # SI UNL
7 3 4 0.000000 2.789000 0.913000 1.255000 # SI UNL
8 4 4 0.000000 0.786000 2.719000 5.207000 # SI UNL
9 2 4 0.000000 -0.553000 4.037000 2.793000 # SI UNL
10 1 4 0.000000 4.128000 -0.405000 3.669000 # SI UNL
11 1 3 0.000000 -1.139000 -1.305000 5.587000 # O UNL
12 2 3 0.000000 4.714000 4.937000 0.876000 # O UNL
13 2 3 0.000000 -0.040000 5.853000 2.622000 # O UNL
14 1 3 0.000000 3.615000 -2.221000 3.840000 # O UNL
15 3 3 0.000000 4.851000 1.400000 0.474000 # O UNL
16 4 3 0.000000 -1.276000 2.232000 5.989000 # O UNL
17 2 3 0.000000 1.302000 3.983000 2.107000 # O UNL
18 1 3 0.000000 2.273000 -0.351000 4.356000 # O UNL
19 1 3 0.000000 -2.036000 1.944000 4.388000 # O UNL
20 2 3 0.000000 5.611000 1.688000 2.074000 # O UNL
21 3 3 0.000000 2.345000 1.818000 1.809000 # O UNL
22 4 3 0.000000 1.230000 1.814000 4.654000 # O UNL
23 1 3 0.000000 4.833000 -0.977000 4.432000 # O UNL
24 2 3 0.000000 -1.258000 4.609000 2.030000 # O UNL
25 4 3 0.000000 1.289000 1.895000 6.123000 # O UNL
26 3 3 0.000000 2.287000 1.737000 0.339000 # O UNL