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SiC-vashishta.yaml
26 lines (26 loc) · 1.43 KB
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SiC-vashishta.yaml
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version: v1
kind: Potential
spec:
pair:
- type: vashishta
parameters:
# from: https://doi.org/10.1063/1.2724570
# units: metal
# lammps reference: https://lammps.sandia.gov/doc//pair_vashishta.html
# H eta Zi Zj lambda1 D lambda4 W rc B gamma r0 C cos(theta)
- elements: ['C', 'C', 'C']
coefficients: [471.74538, 7, -1.201, -1.201, 5.0, 0.0, 3.0, 0.0, 7.35, 0.0, 0.0, 0.0, 0.0, 0.0]
- elements: ['Si', 'Si', 'Si']
coefficients: [23.67291, 7, 1.201, 1.201, 5.0, 15.575, 3.0, 0.0, 7.35, 0.0, 0.0, 0.0, 0.0, 0.0]
- elements: ['C', 'Si', 'Si']
coefficients: [447.09026, 9, -1.201, 1.201, 5.0, 7.7874, 3.0, 61.4694, 7.35, 9.003, 1.0, 2.90, 5.0, -0.333333333333]
- elements: ['Si', 'C', 'C']
coefficients: [447.09026, 9, 1.201, -1.201, 5.0, 7.7874, 3.0, 61.4694, 7.35, 9.003, 1.0, 2.90, 5.0, -0.333333333333]
- elements: ['C', 'C', 'Si']
coefficients: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- elements: ['C', 'Si', 'C']
coefficients: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- elements: ['Si', 'C', 'Si']
coefficients: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- elements: ['Si', 'Si', 'C']
coefficients: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]