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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
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Extended KIM ID
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DOI 10.25950/b629b52a
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
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100.00% Shell
Previous Version LatticeConstant2DHexagonalEnergy__TD_034540307932_000


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