| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB2_aP18_2_3i_6i v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB2_aP18_2_3i_6i 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): 6.2561, b/a: 1.0245361, c/a: 1.0867793, alpha: 92.3375, beta: 109.5216, gamma: 94.2659, x1: 0.74461298, y1: 0.71178934, z1: 0.89117856, x2: 0.54846341, y2: 0.82564509, z2: 0.76692795, x3: 0.34535893, y3: 0.74325473, z3: 0.63506149, x4: 0.69254461, y4: 0.50082444, z4: 0.87084965, x5: 0.92948666, y5: 0.75302856, z5: 0.82933108, x6: 0.81214357, y6: 0.77497891, z6: 0.098446409, x7: 0.59062948, y7: 0.03756215, z7: 0.79484963, x8: 0.28038973, y8: 0.54042785, z8: 0.59141671, x9: 0.18507193, y9: 0.86094119, z9: 0.53193952, obtained from OpenKIM Reference Data item RD_242822955936_000 |
| Species
The supported atomic species.
| C, F |
| 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 CF in AFLOW crystal prototype AB2_aP18_2_3i_6i v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_715848908817_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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_715848908817_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_AB2_aP18_2_3i_6i_CF__TE_715848908817_003 |
| Citable Link | https://openkim.org/cite/TE_715848908817_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_AB2_aP18_2_3i_6i_CF__TE_715848908817_002 |
| EquilibriumCrystalStructure_AB2_aP18_2_3i_6i_CF__TE_715848908817_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_AB2_aP18_2_3i_6i_CF__TE_715848908817_003.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 appear below.
| EquilibriumCrystalStructure__TD_457028483760_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_003.zip | Zip | Windows archive |