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ElasticConstantsCubic__TD_011862047401_005

Title
A single sentence description.
Elastic constants for cubic crystals at zero temperature and pressure v005
Description Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) 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.
Disclaimer
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None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 2019
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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TD_011862047401_005
Extended KIM ID
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ElasticConstantsCubic__TD_011862047401_005
DOI 10.25950/49c5c255
https://doi.org/10.25950/49c5c255
https://search.datacite.org/works/10.25950/49c5c255
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.
ase
Programming Language(s)
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100.00% Python
Previous Version ElasticConstantsCubic__TD_011862047401_004

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