| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 3.0939, c/a: 14.727528, z1: 0.097173129, z2: 0.20828436, z3: 0.31939456, z4: 0.43050707, z5: 0.54161674, z6: 0.65272563, z7: 0.76389665, z8: 0.98607212, z9: 0.94439838, z10: 0.722225, z11: 0.61108751, z12: 0.49997312, z13: 0.38885955, z14: 0.27774817, z15: 0.16663876, z16: 0.055529197, z17: 0.87509158, z18: 0.041760924, z19: 0.26398337, z20: 0.48620572, z21: 0.70842417, z22: 0.22220372, z23: 0.44442599, z24: 0.99998379, z25: 0.66665165, z26: 0.83331663, z27: 0.59731516, z28: 0.81940175, z29: 0.37509487, z30: 0.15287279, z31: 0.93056624, z32: 0.11109456, z33: 0.33331393, z34: 0.55554072, z35: 0.77773395, z36: 0.88888856, obtained from OpenKIM Reference Data item RD_951349617011_000 |
| 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 | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_411315457839_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_411315457839_003 |
| 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_hP36_156_8a5b5c_8a5b5c_CSi__TE_411315457839_003 |
| Citable Link | https://openkim.org/cite/TE_411315457839_003 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| 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_hP36_156_8a5b5c_8a5b5c_CSi__TE_411315457839_002 |
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