| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v003 |
|---|---|
| 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 following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 6.113, b/a: 2.796761, c/a: 0.99839686, x2: 0.49599275, x3: 0.49886011, y3: 0.062141966, x4: 0.99712315, y4: 0.18791364, x5: 0.24131236, y5: 0.37684601, x6: 0.75239725, y6: 0.37520515, x7: 0.24269278, y7: 0.99655591, x8: 0.74866895, y8: 0.99602118, x9: 0.27572632, y9: 0.25654359, x10: 0.71882836, y10: 0.2564833, x11: 0.50082246, y11: 0.87152146, z11: 0.013988744, x12: 0.0023126427, y12: 0.87563415, z12: 0.028153808, obtained from OpenKIM Reference Data item RD_316841291595_000 |
| 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 | 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 FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_059326389064_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_059326389064_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_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_003 |
| Citable Link | https://openkim.org/cite/TE_059326389064_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_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_002 |
| EquilibriumCrystalStructure_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A3B4_oP56_57_ac4d_4d2e_FeO__TE_059326389064_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 |