Title
A single sentence description.
|
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002 |
---|---|
Description |
Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c 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. The initial guess for these parameters is: 3.0948, 17.16993, 0.035795695, 0.75001146, 0.17865604, 0.89293731, 0.32151123, 0.60722224, 0.46436731, 0, 0.71427542, 0.57142009, 0.85713501, 0.14284678, 0.42856204, 0.28570317, 0.7023923, 0.94047795, 0.84518945, 0.51190629, 0.41662026, 0.22619687, 0.13090658, 0.66665864, 0.80948712, 0.476198, 0.095200242, 0.9047721, 0.19048242, 0.38091508, 0.083336502, 0.98804706, 0.79762317, 0.6547704, 0.55947403, 0.36905128, 0.27376468, 0.33333903, 0.2380573, 0.047625475, 0.52377299, 0.61905942, 0.76189207, 0.95234763, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1Si1_ICSD_43827/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1cf77fe9d7170820 |
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_hP42_156_7a7b7c_7a7b7c v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_061275975109_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_061275975109_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_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_002 |
Citable Link | https://openkim.org/cite/TE_061275975109_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_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_001 |
EquilibriumCrystalStructure_AB_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_hP42_156_7a7b7c_7a7b7c_CSi__TE_061275975109_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 |