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EquilibriumCrystalStructure_A2B_oP12_29_2a_a_FeN__TE_003434178768_001

Title
A single sentence description.
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_29_2a_a v001
Description Computes the equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_29_2a_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, b/a, c/a, x1, y1, z1, x2, y2, z2, x3, y3, z3. The initial guess for these parameters is:
5.7186, 0.85416011, 0.9109922, 0.62745939, 0.99469621, 0.99680394, 0.60486893, 0.51290295, 0.33505277, 0.38746236, 0.24410437, 0.16814329, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Fe2N1_ICSD_150889/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d7ca6a82bc946599
Species
The supported atomic species.
Fe, N
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_003434178768_001
Extended KIM ID
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EquilibriumCrystalStructure_A2B_oP12_29_2a_a_FeN__TE_003434178768_001
Citable Link https://openkim.org/cite/TE_003434178768_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
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
Previous Version EquilibriumCrystalStructure_A2B_oP12_29_2a_a_FeN__TE_003434178768_000


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