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EquilibriumCrystalStructure_AB3_oC48_63_ad_cfgh_AlH__TE_669442227099_001

Title
A single sentence description.
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh v001
Description Computes the equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh 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, y2, y4, z4, x5, y5, x6, y6, z6. The initial guess for these parameters is:
6.4616, 1.6953386, 1.0060976, 0.051318834, 0.71556475, 0.56448639, 0.29992095, 0.20798316, 0.69310352, 0.60116324, 0.94070871, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Al1H3_ICSD_182534/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f78b9e4012a43fdb
Species
The supported atomic species.
Al, H
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_669442227099_001
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_AB3_oC48_63_ad_cfgh_AlH__TE_669442227099_001
Citable Link https://openkim.org/cite/TE_669442227099_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_AB3_oC48_63_ad_cfgh_AlH__TE_669442227099_000


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 562240
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 2333549
MEAM_LAMMPS__MD_249792265679_002
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)
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 view 208567
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 view 269893
No Driver
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)
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 view 1081706





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