Title
A single sentence description.
|
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002 |
---|---|
Description |
Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c 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, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36, z37, z38, z39, z40, z41, z42, z43, z44, z45, z46, z47, z48, z49, z50, z51, z52, z53, z54. The initial guess for these parameters is: 3.0942, 22.083123, 0.027737996, 0.10185281, 0.25006394, 0.95367302, 0.36117442, 0.80561884, 0.4722888, 0.69450991, 0.58340023, 0.22221393, 0.33332381, 0.07407983, 0.44443225, 0.99998277, 0.55554715, 0.66665413, 0.77776987, 0.92589232, 0.65737804, 0.5092664, 0.73148577, 0.43515581, 0.8796954, 0.13885487, 0.99080585, 0.28704109, 0.21292166, 0.96295221, 0.70370561, 0.2592665, 0.40737461, 0.85184069, 0.48148442, 0.62959668, 0.11108069, 0.18517325, 0.76848619, 0.064877279, 0.17598852, 0.32404073, 0.39815432, 0.54626724, 0.62037798, 0.84255183, 0.91667359, 0.5925992, 0.51848559, 0.74070728, 0.037026739, 0.81479934, 0.370376, 0.88889355, 0.1481435, 0.29626557, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Si1_ICSD_44510/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:6dd50267e0ad71f8 |
Species
The supported atomic species.
| C, Si |
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 CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_484176936941_002 [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_484176936941_002 |
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_AB_hP54_156_9a9b9c_9a9b9c_CSi__TE_484176936941_002 |
Citable Link | https://openkim.org/cite/TE_484176936941_002 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
KIM API Version | 2.3 |
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_AB_hP54_156_9a9b9c_9a9b9c_CSi__TE_484176936941_001 |
EquilibriumCrystalStructure_AB_hP54_156_9a9b9c_9a9b9c_CSi__TE_484176936941_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hP54_156_9a9b9c_9a9b9c_CSi__TE_484176936941_002.zip | Zip | Windows archive |
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 |