Source code for dpgen.data.tools.diamond

import numpy as np




def numb_atoms():
    return 2





def gen_box():
    box = [
        [0.000000, 1.000000, 1.000000],
        [1.000000, 0.000000, 1.000000],
        [1.000000, 1.000000, 0.000000],
    ]
    return np.array(box)





def poscar_unit(latt):
    box = gen_box()
    ret = ""
    ret += "DIAMOND\n"
    ret += f"{latt:.16f}\n"
    ret += f"{box[0][0]:.16f} {box[0][1]:.16f} {box[0][2]:.16f}\n"
    ret += f"{box[1][0]:.16f} {box[1][1]:.16f} {box[1][2]:.16f}\n"
    ret += f"{box[2][0]:.16f} {box[2][1]:.16f} {box[2][2]:.16f}\n"
    ret += "X\n"
    ret += "%d\n" % numb_atoms()
    ret += "Direct\n"
    ret += f"{0.12500000000000:.16f} {0.12500000000000:.16f} {0.12500000000000:.16f}\n"
    ret += f"{0.87500000000000:.16f} {0.87500000000000:.16f} {0.87500000000000:.16f}\n"
    return ret