from QuantumATK import *

# Set up lattice
vector_a = [5.4306, 0.0, 0.0]*Angstrom
vector_b = [0.0, 5.4306, 0.0]*Angstrom
vector_c = [0.0, 0.0, 5.4306]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon]

# Define coordinates
fractional_coordinates = [[ 0.  ,  0.  ,  0.  ],
                          [ 0.25,  0.25,  0.25],
                          [ 0.5 ,  0.5 ,  0.  ],
                          [ 0.75,  0.75,  0.25],
                          [ 0.5 ,  0.  ,  0.5 ],
                          [ 0.75,  0.25,  0.75],
                          [ 0.  ,  0.5 ,  0.5 ],
                          [ 0.25,  0.75,  0.75]]

# Set up configuration
si = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# Set up lattice
lattice = Hexagonal(4.916*Angstrom, 5.4054*Angstrom)

# Define elements
elements = [Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen,
            Oxygen]

# Define coordinates
fractional_coordinates = [[ 0.4697        ,  0.            ,  0.            ],
                          [ 0.            ,  0.4697        ,  0.666666666667],
                          [ 0.5303        ,  0.5303        ,  0.333333333333],
                          [ 0.4135        ,  0.2669        ,  0.1191        ],
                          [ 0.2669        ,  0.4135        ,  0.547567      ],
                          [ 0.7331        ,  0.1466        ,  0.785767      ],
                          [ 0.5865        ,  0.8534        ,  0.214233      ],
                          [ 0.8534        ,  0.5865        ,  0.452433      ],
                          [ 0.1466        ,  0.7331        ,  0.8809        ]]

# Set up configuration
sio2 = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# Set up lattice
lattice = FaceCenteredCubic(4.07825*Angstrom)

# Define elements
elements = [Gold]

# Define coordinates
fractional_coordinates = [[ 0.,  0.,  0.]]

# Set up configuration
au = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

configurations = [si, sio2, au]