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Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000
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.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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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Extended KIM ID
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DOI 10.25950/53ef2ea4
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.2
Simulator Name
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Programming Language(s)
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99.29% Python
0.71% Shell

Tests using this Test Driver

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