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EquilibriumCrystalStructure_AB2_mC6_12_a_i_NiO__TE_666196481948_000

Title
A single sentence description.
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_mC6_12_a_i v000
Description Computes the equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_mC6_12_a_i 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, b/a, c/a, beta, x2, z2. The initial guess for these parameters is:
4.8573, 0.57746073, 1.1863999, 124.705, 0.53120423, 0.79949168, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Ni1O2_ICSD_88720/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:79df0ac535ba8cee
Species
The supported atomic species.
Ni, 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
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_666196481948_000
Extended KIM ID
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EquilibriumCrystalStructure_AB2_mC6_12_a_i_NiO__TE_666196481948_000
Citable Link https://openkim.org/cite/TE_666196481948_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_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


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