Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_001

Title
A single sentence description.
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b v001
Description Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b 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:
11.514628, 1.2062069, 0.69222332, 0.90719908, 0.50339295, 0.70262604, 0.037987377, 0.37202327, 0.67928086, 0.28977969, 0.34035701, 0.61389078, 0.21365904, 0.53303942, 0.81216722, 0.90195935, 0.56811626, 0.59834466, 0.93572694, 0.59562991, 0.66669015, 0.7857935, 0.44754403, 0.6574486, 0.19047165, 0.41604927, 0.75498184, 0.003310305, 0.22958873, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/C2H5N1O1_ICSD_56913/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:a78106c57a74a21a
Species
The supported atomic species.
C, H, N, 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 2024
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002

[2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_288919937723_001

[3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_288919937723_001
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_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_001
Citable Link https://openkim.org/cite/TE_288919937723_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
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_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_000


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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 view 1964189
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 8055187





This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.


EquilibriumCrystalStructure__TD_457028483760_002.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_002.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content