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EquilibriumCrystalStructure_AB4_mP30_14_ae_6e_FeP__TE_454464262542_001

Title
A single sentence description.
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB4_mP30_14_ae_6e v001
Description Computes the equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB4_mP30_14_ae_6e 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, beta, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is:
7.645, 1.7990713, 0.92327011, 143.2042, 0.13988098, 0.83071461, 0.75921487, 0.20011901, 0.053247469, 0.44972114, 0.34931003, 0.89277599, 0.2032624, 0.26449398, 0.11401909, 0.066897432, 0.36996682, 0.55512994, 0.29832254, 0.92445868, 0.72575535, 0.78924156, 0.49474961, 0.71815058, 0.02681216, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Fe1P4_ICSD_2413/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1102c02155607953
Species
The supported atomic species.
Fe, P
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_454464262542_001
Extended KIM ID
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EquilibriumCrystalStructure_AB4_mP30_14_ae_6e_FeP__TE_454464262542_001
Citable Link https://openkim.org/cite/TE_454464262542_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_AB4_mP30_14_ae_6e_FeP__TE_454464262542_000


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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_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 274899
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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 834930
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_KoJimLee_2012_FeP__MO_179420363944_002 view 194064


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