# Set up lattice
lattice = SimpleTetragonal(26.1262050405*Angstrom, 4.07825*Angstrom)

# Define elements
elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold]

# Define coordinates
fractional_coordinates = [[ 0.65609806,  0.26585291,  0.25      ],
                          [ 0.73414709,  0.34390194,  0.25      ],
                          [ 0.73414709,  0.26585291,  0.75      ],
                          [ 0.5       ,  0.26585291,  0.25      ],
                          [ 0.57804903,  0.34390194,  0.25      ],
                          [ 0.65609806,  0.42195097,  0.25      ],
                          [ 0.73414709,  0.5       ,  0.25      ],
                          [ 0.57804903,  0.26585291,  0.75      ],
                          [ 0.65609806,  0.34390194,  0.75      ],
                          [ 0.73414709,  0.42195097,  0.75      ],
                          [ 0.34390194,  0.26585291,  0.25      ],
                          [ 0.42195097,  0.34390194,  0.25      ],
                          [ 0.5       ,  0.42195097,  0.25      ],
                          [ 0.57804903,  0.5       ,  0.25      ],
                          [ 0.65609806,  0.57804903,  0.25      ],
                          [ 0.73414709,  0.65609806,  0.25      ],
                          [ 0.42195097,  0.26585291,  0.75      ],
                          [ 0.5       ,  0.34390194,  0.75      ],
                          [ 0.57804903,  0.42195097,  0.75      ],
                          [ 0.65609806,  0.5       ,  0.75      ],
                          [ 0.73414709,  0.57804903,  0.75      ],
                          [ 0.26585291,  0.34390194,  0.25      ],
                          [ 0.34390194,  0.42195097,  0.25      ],
                          [ 0.42195097,  0.5       ,  0.25      ],
                          [ 0.5       ,  0.57804903,  0.25      ],
                          [ 0.57804903,  0.65609806,  0.25      ],
                          [ 0.65609806,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.26585291,  0.75      ],
                          [ 0.34390194,  0.34390194,  0.75      ],
                          [ 0.42195097,  0.42195097,  0.75      ],
                          [ 0.5       ,  0.5       ,  0.75      ],
                          [ 0.57804903,  0.57804903,  0.75      ],
                          [ 0.65609806,  0.65609806,  0.75      ],
                          [ 0.73414709,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.5       ,  0.25      ],
                          [ 0.34390194,  0.57804903,  0.25      ],
                          [ 0.42195097,  0.65609806,  0.25      ],
                          [ 0.5       ,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.42195097,  0.75      ],
                          [ 0.34390194,  0.5       ,  0.75      ],
                          [ 0.42195097,  0.57804903,  0.75      ],
                          [ 0.5       ,  0.65609806,  0.75      ],
                          [ 0.57804903,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.65609806,  0.25      ],
                          [ 0.34390194,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.57804903,  0.75      ],
                          [ 0.34390194,  0.65609806,  0.75      ],
                          [ 0.42195097,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.73414709,  0.75      ]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )
basis_set = [
    GGABasis.Gold_DoubleZetaPolarized,
    ]



ed8c6d4aba38cf07e0de01973978c79071496ea5
<mask token>

lattice = SimpleTetragonal(26.1262050405 * Angstrom, 4.07825 * Angstrom)
elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
    Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
    Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
    Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
    Gold, Gold, Gold]
fractional_coordinates = [[0.65609806, 0.26585291, 0.25], [0.73414709, 
    0.34390194, 0.25], [0.73414709, 0.26585291, 0.75], [0.5, 0.26585291, 
    0.25], [0.57804903, 0.34390194, 0.25], [0.65609806, 0.42195097, 0.25],
    [0.73414709, 0.5, 0.25], [0.57804903, 0.26585291, 0.75], [0.65609806, 
    0.34390194, 0.75], [0.73414709, 0.42195097, 0.75], [0.34390194, 
    0.26585291, 0.25], [0.42195097, 0.34390194, 0.25], [0.5, 0.42195097, 
    0.25], [0.57804903, 0.5, 0.25], [0.65609806, 0.57804903, 0.25], [
    0.73414709, 0.65609806, 0.25], [0.42195097, 0.26585291, 0.75], [0.5, 
    0.34390194, 0.75], [0.57804903, 0.42195097, 0.75], [0.65609806, 0.5, 
    0.75], [0.73414709, 0.57804903, 0.75], [0.26585291, 0.34390194, 0.25],
    [0.34390194, 0.42195097, 0.25], [0.42195097, 0.5, 0.25], [0.5, 
    0.57804903, 0.25], [0.57804903, 0.65609806, 0.25], [0.65609806, 
    0.73414709, 0.25], [0.26585291, 0.26585291, 0.75], [0.34390194, 
    0.34390194, 0.75], [0.42195097, 0.42195097, 0.75], [0.5, 0.5, 0.75], [
    0.57804903, 0.57804903, 0.75], [0.65609806, 0.65609806, 0.75], [
    0.73414709, 0.73414709, 0.75], [0.26585291, 0.5, 0.25], [0.34390194, 
    0.57804903, 0.25], [0.42195097, 0.65609806, 0.25], [0.5, 0.73414709, 
    0.25], [0.26585291, 0.42195097, 0.75], [0.34390194, 0.5, 0.75], [
    0.42195097, 0.57804903, 0.75], [0.5, 0.65609806, 0.75], [0.57804903, 
    0.73414709, 0.75], [0.26585291, 0.65609806, 0.25], [0.34390194, 
    0.73414709, 0.25], [0.26585291, 0.57804903, 0.75], [0.34390194, 
    0.65609806, 0.75], [0.42195097, 0.73414709, 0.75], [0.26585291, 
    0.73414709, 0.75]]
bulk_configuration = BulkConfiguration(bravais_lattice=lattice, elements=
    elements, fractional_coordinates=fractional_coordinates)
basis_set = [GGABasis.Gold_DoubleZetaPolarized]

# Set up lattice
lattice = SimpleTetragonal(26.1262050405*Angstrom, 4.07825*Angstrom)

# Define elements
elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
            Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold]

# Define coordinates
fractional_coordinates = [[ 0.65609806,  0.26585291,  0.25      ],
                          [ 0.73414709,  0.34390194,  0.25      ],
                          [ 0.73414709,  0.26585291,  0.75      ],
                          [ 0.5       ,  0.26585291,  0.25      ],
                          [ 0.57804903,  0.34390194,  0.25      ],
                          [ 0.65609806,  0.42195097,  0.25      ],
                          [ 0.73414709,  0.5       ,  0.25      ],
                          [ 0.57804903,  0.26585291,  0.75      ],
                          [ 0.65609806,  0.34390194,  0.75      ],
                          [ 0.73414709,  0.42195097,  0.75      ],
                          [ 0.34390194,  0.26585291,  0.25      ],
                          [ 0.42195097,  0.34390194,  0.25      ],
                          [ 0.5       ,  0.42195097,  0.25      ],
                          [ 0.57804903,  0.5       ,  0.25      ],
                          [ 0.65609806,  0.57804903,  0.25      ],
                          [ 0.73414709,  0.65609806,  0.25      ],
                          [ 0.42195097,  0.26585291,  0.75      ],
                          [ 0.5       ,  0.34390194,  0.75      ],
                          [ 0.57804903,  0.42195097,  0.75      ],
                          [ 0.65609806,  0.5       ,  0.75      ],
                          [ 0.73414709,  0.57804903,  0.75      ],
                          [ 0.26585291,  0.34390194,  0.25      ],
                          [ 0.34390194,  0.42195097,  0.25      ],
                          [ 0.42195097,  0.5       ,  0.25      ],
                          [ 0.5       ,  0.57804903,  0.25      ],
                          [ 0.57804903,  0.65609806,  0.25      ],
                          [ 0.65609806,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.26585291,  0.75      ],
                          [ 0.34390194,  0.34390194,  0.75      ],
                          [ 0.42195097,  0.42195097,  0.75      ],
                          [ 0.5       ,  0.5       ,  0.75      ],
                          [ 0.57804903,  0.57804903,  0.75      ],
                          [ 0.65609806,  0.65609806,  0.75      ],
                          [ 0.73414709,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.5       ,  0.25      ],
                          [ 0.34390194,  0.57804903,  0.25      ],
                          [ 0.42195097,  0.65609806,  0.25      ],
                          [ 0.5       ,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.42195097,  0.75      ],
                          [ 0.34390194,  0.5       ,  0.75      ],
                          [ 0.42195097,  0.57804903,  0.75      ],
                          [ 0.5       ,  0.65609806,  0.75      ],
                          [ 0.57804903,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.65609806,  0.25      ],
                          [ 0.34390194,  0.73414709,  0.25      ],
                          [ 0.26585291,  0.57804903,  0.75      ],
                          [ 0.34390194,  0.65609806,  0.75      ],
                          [ 0.42195097,  0.73414709,  0.75      ],
                          [ 0.26585291,  0.73414709,  0.75      ]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )
basis_set = [
    GGABasis.Gold_DoubleZetaPolarized,
    ]


