forked from lijiext/lammps
42 lines
1.6 KiB
Plaintext
42 lines
1.6 KiB
Plaintext
# DATE: 2023-10-30 UNITS: metal CONTRIBUTOR: Federica Lodesani <federica.lodesani@unimore.it> CITATION: Bertani, Menziani, Pedone (2021). Physical Review Materials, 5(4), 045602
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#
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# Multiple entries can be added to this file, LAMMPS only reads the ones it needs
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#
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# These entries are in LAMMPS "metal" units:
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#
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# Format of a single entry (one or more lines):
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# element 1 (central atom), element 2, element 3,
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# k_theta, theta_0, rho, cutoff
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#
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# (ijj)-->determines cutoff for i-j distance
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# (jik)-->determines k, theta_0 for i-j-k angle term
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#
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# i j k K theta0 rho cutoff
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O P P 32.5 109.47 1.0 3.3
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O P Si 60.0 109.47 1.0 0.000
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O P O 0.000 0.000 1.0 0.000
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O Si P 60.0 109.47 1.0 0.000
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O Si Si 12.5 109.47 1.0 3.3
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O Si O 0.000 0.000 1.0 0.000
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O O P 0.000 0.000 1.0 0.000
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O O Si 0.000 0.000 1.0 0.000
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O O O 0.000 0.000 1.0 0.000
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P P P 0.000 0.000 1.0 0.000
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P P Si 0.000 0.000 1.0 0.000
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P P O 0.000 0.000 1.0 0.000
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P Si P 0.000 0.000 1.0 0.000
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P Si Si 0.000 0.000 1.0 0.000
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P Si O 0.000 0.000 1.0 0.000
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P O P 0.000 0.000 1.0 0.000
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P O Si 0.000 0.000 1.0 0.000
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P O O 0.000 0.000 1.0 0.000
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Si P P 0.000 0.000 1.0 0.000
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Si P Si 0.000 0.000 1.0 0.000
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Si P O 0.000 0.000 1.0 0.000
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Si Si P 0.000 0.000 1.0 0.000
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Si Si Si 0.000 0.000 1.0 0.000
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Si Si O 0.000 0.000 1.0 0.000
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Si O P 0.000 0.000 1.0 0.000
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Si O Si 0.000 0.000 1.0 0.000
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Si O O 0.000 0.000 1.0 0.000
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