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General Questions and Answers / Re: Setting different temperature for different regions
« on: September 6, 2024, 22:32 »
Thanks a lot.
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# %% Molybdenite (1)
# Set up lattice
lattice = Hexagonal(3.1604*Angstrom, 12.295*Angstrom)
# Define elements
elements = [Molybdenum, Sulfur, Molybdenum]
# Define coordinates
fractional_coordinates = [[ 0.333333333333, 0.666666666667, 0.25 ],
[ 0.666666666667, 0.333333333333, 0.121 ],
[ 0.666666666667, 0.333333333333, 0.379 ]]
# Set up configuration
molybdenite_1 = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates,
)
molybdenite_1_name = "molybdenite_1"
molybdenite_1.setVelocities(
velocities=MaxwellBoltzmannDistribution(
temperature=300*Kelvin
)
)