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EquilibriumCrystalStructure_A15B19_hP68_176_h2i_efh2i_MoS__TE_925684083409_000

Title
A single sentence description.
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v000
Description Computes the equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i 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, x3, y3, x4, y4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is:
9.324, 2.0694766, 0.84035134, 0.53359375, 0.83927208, 0.34471646, 0.69100373, 0.040146573, 0.17531478, 0.016759951, 0.063468869, 0.31743306, 0.82691195, 0.87017789, 0.31512841, 0.027874835, 0.95310185, 0.01542253, 0.63576987, 0.85662265, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Mo15S19_ICSD_413406/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fc66e1f674ce12f7
Species
The supported atomic species.
Mo, S
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_925684083409_000
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_A15B19_hP68_176_h2i_efh2i_MoS__TE_925684083409_000
Citable Link https://openkim.org/cite/TE_925684083409_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


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 2445532
SW_MX2__MD_242389978788_001
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_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 view 22863730





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