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ElasticConstantsCrystal_AB4CD6_aP24_2_i_4i_i_6i_ClHNaO__TE_271842262973_000

Title
A single sentence description.
Elastic constants for ClHNaO in AFLOW crystal prototype AB4CD6_aP24_2_i_4i_i_6i at zero temperature and pressure v000
Description Given the zero-pressure, zero-temperature structure of ClHNaO in AFLOW crystal prototype AB4CD6_aP24_2_i_4i_i_6i, 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.
Cl, H, Na, O
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 2024
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Elastic constants for ClHNaO in AFLOW crystal prototype AB4CD6_aP24_2_i_4i_i_6i at zero temperature and pressure v000 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_271842262973_000

[2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v000. OpenKIM; 2024. doi:10.25950/888f9943

[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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_271842262973_000
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_AB4CD6_aP24_2_i_4i_i_6i_ClHNaO__TE_271842262973_000
Citable Link https://openkim.org/cite/TE_271842262973_000
KIM Item TypeTest
DriverElasticConstantsCrystal__TD_034002468289_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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


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