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EquilibriumCrystalStructure__TD_457028483760_001

Title
A single sentence description.
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001
Description Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Disclaimer
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None
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)
Award Number: NSF DMR-1834251
Funder: National Science Foundation

Short KIM ID
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TD_457028483760_001
Extended KIM ID
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EquilibriumCrystalStructure__TD_457028483760_001
DOI 10.25950/e8a7ed84
https://doi.org/10.25950/e8a7ed84
https://commons.datacite.org/doi.org/10.25950/e8a7ed84
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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99.23% Python
0.77% Shell
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