Elastic constants for Zn in AFLOW crystal prototype A_hP2_194_c at zero temperature and pressure v001

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ElasticConstantsCrystal_A_hP2_194_c_Zn__TE_694721911817_001

Title A single sentence description.	Elastic constants for Zn in AFLOW crystal prototype A_hP2_194_c at zero temperature and pressure v001
Description	Given the zero-pressure, zero-temperature structure of Zn in AFLOW crystal prototype A_hP2_194_c, this Test computes the corresponding elastic constants using numerical differentiation. By default, the Hessian of the energy w.r.t. strain is used, but depending on the computed uncertainty and material symmetry violation, the Jacobian of the stress w.r.t. strain may be used instead.
Species The supported atomic species.	Zn
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer generated

Contributor	I Nikiforov
Maintainer	I Nikiforov
Published on KIM	2025
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Elastic constants for Zn in AFLOW crystal prototype A_hP2_194_c at zero temperature and pressure v001 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_694721911817_001 [2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v001. OpenKIM; 2025. doi:10.25950/922d328f [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_694721911817_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	ElasticConstantsCrystal_A_hP2_194_c_Zn__TE_694721911817_001
Citable Link	https://openkim.org/cite/TE_694721911817_001
KIM Item Type	Test
Driver	ElasticConstantsCrystal__TD_034002468289_001
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt
KIM API Version	2.4
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	ase
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

Previous Version	ElasticConstantsCrystal_A_hP2_194_c_Zn__TE_694721911817_000

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