Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v002

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

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EquilibriumCrystalStructure_A_cF4_225_a_Mo__TE_128274310268_002

Title A single sentence description.	Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v002
Description	Computes the equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a. The initial guess for these parameters is: 4.028, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Mo1_ICSD_41513/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9f23f0013ccaa1e1
Species The supported atomic species.	Mo
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
Developer	I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi
Published on KIM	2024
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_128274310268_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] 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 [5] 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_128274310268_002
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.	EquilibriumCrystalStructure_A_cF4_225_a_Mo__TE_128274310268_002
Citable Link	https://openkim.org/cite/TE_128274310268_002
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt
KIM API Version	2.3
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

Previous Version	EquilibriumCrystalStructure_A_cF4_225_a_Mo__TE_128274310268_001

Models

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No Driver

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