[ase-users] A short script for making a periodic table

[Michael Joseph Waters]

Hi all,

I made a short script that creates the row and column positions for each element in the periodic table. I think it's handy if you are picking a color set.


############### generates column, row positions for each element
x, y = 1, 1 # column, row , initial coordinates for Hydrogen
position_list = [(0,0,0)]
zmax = 118
for z in range(1,zmax+1):
    if z==2:  x += 16
    if z==5:  x += 10
    if z==13: x += 10
    if z==57 or z==89: y+=3
    if z==72 or z==104:
        y-=3
        x-=14
    position_list.append((x,y,0))
    x += 1
    if x > 18:
        x=1
        y+=1
################### now for viewing
from ase.data import chemical_symbols, colors
from ase import Atoms, Atom, io
import numpy as np

spacing = 2.5

atoms = Atoms()
for z in range(1,zmax+1):
    symbol = chemical_symbols[z]
    position = spacing *np.array(position_list[z])
    position[1] = -position[1]
    atoms.append(Atom(symbol, position=position))

io.write('ptable.xyz',atoms)

from ase.visualize import view
view(atoms)

I hope someone finds it useful.

Cheers,
-Mike
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