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54 lines
1.6 KiB
Text
54 lines
1.6 KiB
Text
# https://doi.org/10.1016/j.jnucmat.2005.01.001
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# https://doi.org/10.1557/opl.2012.520
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# https://doi.org/10.1103/PhysRevB.85.184103
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&FORCEFIELD
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ZBL_SCATTERING off
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&SHELL O
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CORE_CHARGE +1.186267
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SHELL_CHARGE -3.186267
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MASS_FRACTION 0.1
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SPRING [eV*Angstrom^-2] 70.824
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MAX_DISTANCE [Angstrom] 0.5
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&END SHELL
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&SHELL U
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CORE_CHARGE -2.84
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SHELL_CHARGE +6.84
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MASS_FRACTION 0.01
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SPRING [eV*Angstrom^-2] 171.556
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MAX_DISTANCE [Angstrom] 0.5
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&END SHELL
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&NONBONDED
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&BUCK4RANGES
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ATOMS O O
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A [eV] 20908.03
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B [Angstrom^-1] 1/0.129629
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C [eV*Angstrom^6] 229.04
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R1 [Angstrom] 1.17
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R2 [Angstrom] 1.62
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R3 [Angstrom] 2.84
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# POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
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# POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
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RCUT [Angstrom] 10.4
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&END BUCK4RANGES
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&WILLIAMS
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ATOMS O U
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A [eV] 844.41
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B [Angstrom^-1] 1/0.425243
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C [eV*Angstrom^6] 0.0
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RCUT [Angstrom] 10.4
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&END WILLIAMS
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&WILLIAMS
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ATOMS U U
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A [eV] 0.0
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B [Angstrom^-1] 0.0
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C [eV*Angstrom^6] 0.0
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RCUT [Angstrom] 10.4
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&END WILLIAMS
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&END NONBONDED
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&SPLINE
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EMAX_ACCURACY [hartree] 0.02
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EMAX_SPLINE [hartree] 1.0E4
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EPS_SPLINE [hartree] 1.0E-7
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R0_NB [Angstrom] 0.1
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&END SPLINE
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&END FORCEFIELD
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