Re: [lammps-users] Silica nanoparticle structure file

LAMMPS LAMMPS Mailing List Mirror
1

Hi Michael,

Below is the lammps data file for the Beta Cristobalite silica unit cell that I used in my following paper. You could find these data in any mineralogy database.

# *******************************************************
24 atoms

2 atom types

  0.0 7.16 xlo xhi
  0.0 7.16 ylo yhi
  0.0 7.16 zlo zhi

Masses

1 15.9994
2 28.0000

Atoms

1 1 2 0.00 0.0000 0.0000 0.0000
2 1 2 0.00 0.0000 3.5800 3.5800
3 1 2 0.00 3.5800 3.5800 0.0000
4 1 2 0.00 3.5800 0.0000 3.5800
5 1 2 0.00 5.3700 1.7900 5.3700
6 1 2 0.00 1.7900 1.7900 1.7900
7 1 2 0.00 1.7900 5.3700 5.3700
8 1 2 0.00 5.3700 5.3700 1.7900
9 1 1 0.00 0.8950 0.8950 0.8950
10 1 1 0.00 6.2650 2.6850 4.4750
11 1 1 0.00 2.6850 4.4750 6.2650
12 1 1 0.00 4.4750 6.2650 2.6850
13 1 1 0.00 2.6850 6.2650 4.4750
14 1 1 0.00 6.2650 4.4750 2.6850
15 1 1 0.00 4.4750 2.6850 6.2650
16 1 1 0.00 0.8950 4.4750 4.4750
17 1 1 0.00 6.2650 6.2650 0.8950
18 1 1 0.00 2.6850 0.8950 2.6850
19 1 1 0.00 2.6850 2.6850 0.8950
20 1 1 0.00 6.2650 0.8950 6.2650
21 1 1 0.00 4.4750 0.8950 4.4750
22 1 1 0.00 0.8950 6.2650 6.2650
23 1 1 0.00 0.8950 2.6850 2.6850
24 1 1 0.00 4.4750 4.4750 0.8950
# *******************************************************

I could also share amorphous silica block if that is helpful.

Thanks,
Sanjib

2

Hello Sanjib,

Could you tell which file type/ suffix I should add ? Also, do you have a unit cell with atoms at the 8 corners and 6 surfaces of the unit cells.

Thank you very much :slight_smile:

Michael