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EquilibriumCrystalStructure_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b v001
Description Computes the equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b 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, c/a, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21. The initial guess for these parameters is:
3.7346, 6.8826113, 0.42762471, 0.28539025, 0.14275575, 0.99865992, 0.85425445, 0.71049542, 0.56838314, 0.71015382, 0.56852204, 0.8539473, 0.99814282, 0.14221591, 0.28571418, 0.4277781, 0.78210762, 0.6392198, 0.49796739, 0.35670564, 0.21411737, 0.070511556, 0.92625171, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Cu3Pd1_ICSD_103086/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e5b91e64beb900e2
Species
The supported atomic species.
Cu, Pd
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_096501027357_001
Extended KIM ID
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EquilibriumCrystalStructure_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_001
Citable Link https://openkim.org/cite/TE_096501027357_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)
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100.00% Python
Previous Version EquilibriumCrystalStructure_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_000


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