| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e 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, x2, x3, y3, x4, y4, x5, y5, x6, y6, x7, y7, x8, y8, x9, y9, x10, y10, x11, y11, z11, x12, y12, z12. The initial guess for these parameters is: 6.113, 2.796761, 0.99839686, 0.49599275, 0.49886011, 0.062141966, 0.99712315, 0.18791364, 0.24131236, 0.37684601, 0.75239725, 0.37520515, 0.24269278, 0.99655591, 0.74866895, 0.99602118, 0.27572632, 0.25654359, 0.71882836, 0.2564833, 0.50082246, 0.87152146, 0.013988744, 0.0023126427, 0.87563415, 0.028153808, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Fe3O4_ICSD_164813/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e4a4020cdb0e0003 |
| Species
The supported atomic species.
| Fe, 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 |
There is a newer version of this item. See EquilibriumCrystalStructure_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_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 FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_059326389064_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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_059326389064_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_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_002 |
| Citable Link | https://openkim.org/cite/TE_059326389064_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_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_001 |
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