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Elastic constants for hexagonal crystals at zero temperature v004
https://doi.org/10.25950/d794c746
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Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
KIM ID:
TD_612503193866_004
Extended KIM ID:
ElasticConstantsHexagonal__TD_612503193866_004
Junhao Li
Junhao Li
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OpenKIM
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DOI registered
September 4, 2019
via DataCite
Software published 2019 in
Open Knowledgebase of Interatomic Models (OpenKIM)
Software