Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b v000

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

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EquilibriumCrystalStructure_AB_cP2_221_a_b_CoCr__TE_512548295568_000

There is a newer version of this item. See EquilibriumCrystalStructure_AB_cP2_221_a_b_CoCr__TE_512548295568_003

Title A single sentence description.	Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b v000
Description	Computes the equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b 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: 3.1963, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Co1Cr1_ICSD_187979/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:70189be7ddab0598
Species The supported atomic species.	Co, Cr
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	2023
How to Cite	There is a newer version of this item. See EquilibriumCrystalStructure_AB_cP2_221_a_b_CoCr__TE_512548295568_003 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 CoCr in AFLOW crystal prototype AB_cP2_221_a_b v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_512548295568_000 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/53ef2ea4 [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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_512548295568_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.	EquilibriumCrystalStructure_AB_cP2_221_a_b_CoCr__TE_512548295568_000
Citable Link	https://openkim.org/cite/TE_512548295568_000
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_000
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

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