| 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 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_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_000 |
| 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 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| EquilibriumCrystalStructure_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B5CD_hR54_161_2b_5b_b_b_CHNO__TE_288919937723_001.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 |