计算材料学
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from pymatgen.core.surface import Slab, SlabGenerator, generate_all_slabs, Structure, Lattice, ReconstructionGenerator, get_symmetrically_distinct_miller_indices
from pymatgen.core.structure import Structure
from pymatgen.analysis.adsorption import *
from pymatgen.ext.matproj import MPRester
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.io.vasp.inputs import Poscar
from matplotlib import pyplot as plt
import os

mpr = MPRester('Bw7HdCARiXvzEWJK')
path = os.getcwd()

# 需要修改
mp_id = "mp-153" 
# struct = Structure.from_file("Y3Mg.vasp")
struct = mpr.get_structure_by_material_id(mp_id)
struct = SpacegroupAnalyzer(struct).get_conventional_standard_structure()

formula = struct.composition.reduced_formula
print("输入的结构是:{}".format(formula))

ls = get_symmetrically_distinct_miller_indices(struct, 1, return_hkil=False)

# os.mkdir(formula)
# os.chdir(formula)
for i in ls:
    slab = SlabGenerator(struct, miller_index=i, min_slab_size=25,min_vacuum_size=15.0, lll_reduce=True, center_slab=True)
    for n, slabs in enumerate(slab.get_slabs(bonds=None, ftol=0.1, tol=0.1, max_broken_bonds=0, symmetrize=True, repair=False)):
        slabs.make_supercell([[2,0,0],[0,2,0],[0,0,1]])
    #     open(formula + mp_id[3:] + '-' + str(n+1) + '.vasp', 'w').write(str(Poscar(slabs)))
        name = str(i).split(',')[0][1]+str(i).split(',')[1][1]+str(i).split(',')[2][1]
        open(formula+'_'+name +'_' + str(n+1) + '.vasp', 'w').write(str(Poscar(slabs)))
# os.chdir(path)s