soft:siman:remove_sym
from siman.inout import smart_structure_read
from siman.geo import remove_x
st = smart_structure_read('Li3InCl6_integer.vasp')
stl = st.replic([2,1,2])
# stl_In2vac = remove_x(stl, 'Al', x = 15/16, info_mode = 1) # find ways how to remove 15/16 of In2, represented as Al here
stl_In2vac = remove_x(stl, 'Al', x = 15/16, sg = 10) # remove 15/16 of In2, represented as Al here
# stl_In2vac_In1vac = remove_x(stl_In2vac, 'In', x = 1/8, info_mode = 1) # find ways how to remove 1/8 of In1, represented as In here
stl_In2vac_In1vac = remove_x(stl_In2vac, 'In', x = 1/8, sg = 10) # remove 1/8 of In1, represented as In here
stf = stl_In2vac_In1vac.replace_atoms2('Al', 'In', 1)
stf.write_poscar('xyz/POSCAR_Li3InCl6_supercell')
soft/siman/remove_sym.txt · Last modified: 2026/01/20 22:04 by d.aksenov