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How to calculate volume between points


We had to calculate volume of obtained voids in the structure of copper GB highlighted by pink, blue and green

The shapes of voids are irregular.


ConvexHull() method from scipy.spatial

# Read the structure file
from siman.calc_manage import  smart_structure_read
st = smart_structure_read('path_to_POSCAR')

#create lists with atomic coordinates of corner atoms of our voids
pink = [73,83,87,104,107,113]
green = [97,104,105,106,107,108,113,206,207,208]
blue = [83,85,87,112,113,114]

for void, name in zip([pink,blue,green],['pink','blue','green']):
    for at in void:

    #find the volume of space between points
    import scipy.spatial as ss
    import numpy as np
    hull = ss.ConvexHull(pts_list)
    print(f'Volume of {name} void: {hull.volume:.2f} A^3')


Volume of pink void: 8.73 A^3
Volume of blue void: 8.47 A^3
Volume of green void: 25.02 A^3
tut/void_vol.txt · Last modified: 2023/04/03 16:08 by a.boev

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