| Title
A single sentence description.
|
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef 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, b/a, c/a, beta, x1, z1, x2, z2, x3, z3, x4, z4, x5, y5, z5. The initial guess for these parameters is: 5.8376, 1.0021584, 0.94585103, 104.9201, 0.9324253, 0.085002991, 0.24040646, 0.48550579, 0.75463634, 0.13178901, 0.35004723, 0.70827687, 0.8213786, 0.93760542, 0.63517086, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/N2O4_ICSD_164631/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:6d8b54b590c1bb25 |
| Species
The supported atomic species.
| 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 | 2023 |
| How to Cite |
There is a newer version of this item. See EquilibriumCrystalStructure_AB2_mP12_11_2e_2ef_NO__TE_220836853719_003 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 NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef v001 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_220836853719_001 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001. OpenKIM; 2023. doi:10.25950/e8a7ed84 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_220836853719_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_AB2_mP12_11_2e_2ef_NO__TE_220836853719_001 |
| Citable Link | https://openkim.org/cite/TE_220836853719_001 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_001 |
| 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_mP12_11_2e_2ef_NO__TE_220836853719_000 |
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