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EquilibriumCrystalStructure_AB2_oP12_62_c_2c_MnPd__TE_828930955335_001

Title
A single sentence description.
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001
Description Computes the equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB2_oP12_62_c_2c 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, z1, x2, z2, x3, z3. The initial guess for these parameters is:
5.5145, 0.75636957, 1.4841599, 0.83486098, 0.90227726, 0.84324685, 0.57310485, 0.92746801, 0.23477875, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Mn1Pd2_ICSD_247774/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5d4d5c2f6e49867a
Species
The supported atomic species.
Mn, 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_828930955335_001
Extended KIM ID
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EquilibriumCrystalStructure_AB2_oP12_62_c_2c_MnPd__TE_828930955335_001
Citable Link https://openkim.org/cite/TE_828930955335_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_AB2_oP12_62_c_2c_MnPd__TE_828930955335_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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 60001
EAM_IMD__MD_113599595631_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)
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 64271
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 58749


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