47 lines
990 B
Plaintext
47 lines
990 B
Plaintext
# chemical element symbols
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species Ta
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# periodic boundary conditions
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pbc 1 1 1
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# inner cut-off radius
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rin 1.0
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# outer cut-off radius
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rcut 5.0
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# use only for enviroment-adaptive potentials
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number_of_environment_clusters 1
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# principal_components of local descriptors
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number_of_principal_components 2
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# polynomial degrees for radial basis functions
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bessel_polynomial_degree 4
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inverse_polynomial_degree 8
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# two-body linear POD potential
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twobody_number_radial_basis_functions 6
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# three-body linear POD potential
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threebody_number_radial_basis_functions 5
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threebody_angular_degree 4
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# four-body linear POD potential
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fourbody_number_radial_basis_functions 4
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fourbody_angular_degree 3
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# five-body linear POD potential
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fivebody_number_radial_basis_functions 2
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fivebody_angular_degree 0
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# six-body linear POD potential
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sixbody_number_radial_basis_functions 0
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sixbody_angular_degree 0
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# seven-body linear POD potential
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sevenbody_number_radial_basis_functions 0
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sevenbody_angular_degree 0
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