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RelaxedMonovacancy_diamond_Si__TE_918374098712_001

Title
A single sentence description.
Conjugate gradient relaxation of monovacancy in diamond silicon
Description Relaxes a monovacancy in diamond silicon in LAMMPS using Polak-Ribiere conjugate
gradient minimization. The positions and forces in both the relaxed and unrelaxed
configurations are reported, along with the unrelaxed and relaxed formation energies.
Species
The supported atomic species.
Si
Contributor karls
Maintainer karls
Author Daniel Karls
Publication Year 2014
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_918374098712_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
RelaxedMonovacancy_diamond_Si__TE_918374098712_001
Citable Link https://openkim.org/cite/TE_918374098712_001
KIM Item TypeTest
Properties
Properties as defined in kimspec.edn.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% C++
Previous Version RelaxedMonovacancy_diamond_Si__TE_918374098712_000
RelaxedMonovacancy diamond Si TE_918374098712_001


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