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LatticeConstant2DHexagonalEnergy__TD_034540307932_001

Title
A single sentence description.
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v001
Description Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Contributor ilia
Maintainer ilia
Author Ilia Nikiforov
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TD_034540307932_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.
LatticeConstant2DHexagonalEnergy__TD_034540307932_001
DOI 10.25950/b629b52a
https://doi.org/10.25950/b629b52a
https://search.datacite.org/works/10.25950/b629b52a
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
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% Shell
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