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EquilibriumCrystalStructure_A3B2C4_tP36_76_3a_2a_4a_CHO__TE_365702407604_000

Title
A single sentence description.
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a v000
Description Computes the equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a 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, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The initial guess for these parameters is:
6.2717, 1.7709712, 0.82092583, 0.41854229, 0.073928004, 0.91934015, 0.31945899, 0.1867982, 0.11036204, 0.61241729, 0.13169148, 0.091391045, 0.76534671, 0.17836499, 0.265049, 0.59876925, 0.086361935, 0.66486674, 0.36134092, 0.018595557, 0.94207152, 0.58930949, 0.044932206, 0.86251691, 0.1622807, 0.24128077, 0.089186294, 0.44112091, 0.21674685, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C3H2O4_ICSD_109620/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ff30d00e7761aec8
Species
The supported atomic species.
C, H, O
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_365702407604_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_A3B2C4_tP36_76_3a_2a_4a_CHO__TE_365702407604_000
Citable Link https://openkim.org/cite/TE_365702407604_000
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


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 1476754
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_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 27077694
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 32015789
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 34861663





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