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EquilibriumCrystalStructure_AB_hP44_156_8a8b6c_8a8b6c_SZn__TE_634518579372_001

Title
A single sentence description.
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP44_156_8a8b6c_8a8b6c v001
Description Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP44_156_8a8b6c_8a8b6c 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, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36, z37, z38, z39, z40, z41, z42, z43, z44. The initial guess for these parameters is:
3.798, 17.974934, 0.034119957, 0.89771234, 0.76137375, 0.670447, 0.53412006, 0.39770273, 0.30677808, 0.17047217, 0.49999975, 0.63638137, 0.36361092, 0.27271389, 0.72729963, 0.13638524, 0.99999792, 0.86362767, 0.98858631, 0.079536128, 0.85227579, 0.35226865, 0.71593725, 0.57953672, 0.48858605, 0.21590975, 0.54546545, 0.45452037, 0.68182394, 0.31816653, 0.18182114, 0.81819136, 0.04546433, 0.95451849, 0.26137492, 0.12500058, 0.8068112, 0.44317526, 0.62500107, 0.94317595, 0.59090483, 0.40909261, 0.22729337, 0.77272269, 0.090904257, 0.90909255, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42787/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:431c8e50d855353a
Species
The supported atomic species.
S, Zn
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_634518579372_001
Extended KIM ID
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EquilibriumCrystalStructure_AB_hP44_156_8a8b6c_8a8b6c_SZn__TE_634518579372_001
Citable Link https://openkim.org/cite/TE_634518579372_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
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ase
Programming Language(s)
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100.00% Python
Previous Version EquilibriumCrystalStructure_AB_hP44_156_8a8b6c_8a8b6c_SZn__TE_634518579372_000


LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 31108710
SW__MD_335816936951_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 view 325403


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