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EquilibriumCrystalStructure_A3B_mP8_11_3e_e_HW__TE_200756398713_000

Title
A single sentence description.
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A3B_mP8_11_3e_e v000
Description Computes the equilibrium crystal structure and energy for HW in AFLOW crystal prototype A3B_mP8_11_3e_e 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, x1, z1, x2, z2, x3, z3, x4, z4. The 2 initial guesses for these parameters are:
1) 5.1266, 0.61128233, 0.64317481, 105.1208, 0.89923079, 0.58352472, 0.14026994, 0.090523082, 0.65468773, 0.0047290463, 0.30566811, 0.64915262, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/H3W1_ICSD_247599/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a64492536e32c15e
2) 6.7247, 0.4555891, 0.45784942, 101.6439, 0.81492628, 0.44594847, 0.18677562, 0.10108061, 0.63176888, 0.92587841, 0.36260902, 0.673009, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/H3W1_ICSD_247596/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:dd171902379fe21a
Species
The supported atomic species.
H, W
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_200756398713_000
Extended KIM ID
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EquilibriumCrystalStructure_A3B_mP8_11_3e_e_HW__TE_200756398713_000
Citable Link https://openkim.org/cite/TE_200756398713_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 view 210555
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 view 99609





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