forked from lijiext/lammps
35 lines
1.3 KiB
Plaintext
35 lines
1.3 KiB
Plaintext
# Stillinger-Weber parameters for CdTe
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# Parameters are from:
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#
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# Wang, Stroud, and Markworth, PhysRevB, 40,5, 1989
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#
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# these entries are in LAMMPS "metal" units:
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# epsilon = eV; sigma = Angstroms
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# other quantities are unitless
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol
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# Note that in LAMMPS, two-body parameters for element i and j are
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# specified by the values on the i-j-j line. Two-body
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# values on the i-j-i or i-i-j lines are ignored by LAMMPS, and so
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# are set to zero here.
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Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333
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5.1726 0.8807 4.0 0.0 0.0
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Cd Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333
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0.0 0.0 0.0 0.0 0.0
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Cd Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333
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0.0 0.0 0.0 0.0 0.0
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Cd Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333
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7.0496 0.6022 4.0 0.0 0.0
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Te Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333
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7.0496 0.6022 4.0 0.0 0.0
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Te Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333
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0.0 0.0 0.0 0.0 0.0
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Te Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333
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0.0 0.0 0.0 0.0 0.0
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Te Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333
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8.1415 0.6671 4.0 0.0 0.0
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