| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a 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): 5.2225, b/a: 1.7160555, c/a: 1.8387362, x1: 0.31329433, y1: 0.34467309, z1: 0.14531544, x2: 0.32582744, y2: 0.029303822, z2: 0.35890346, x3: 0.31664296, y3: 0.66068595, z3: 0.37153969, x4: 0.17858437, y4: 0.8505704, z4: 0.060612529, x5: 0.97429808, y5: 0.01392579, z5: 0.99531722, x6: 0.013327093, y6: 0.32360957, z6: 0.99112222, x7: 0.023258967, y7: 0.66890397, z7: 0.0020672327, x8: 0.15946543, y8: 0.49655363, z8: 0.26692549, x9: 0.16075042, y9: 0.8393471, z9: 0.26129745, x10: 0.15547153, y10: 0.1681559, z10: 0.23439927, obtained from OpenKIM Reference Data item RD_231334900421_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 A2B3_oP40_33_4a_6a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_049130948746_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_049130948746_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_A2B3_oP40_33_4a_6a_FeO__TE_049130948746_003 |
| Citable Link | https://openkim.org/cite/TE_049130948746_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_A2B3_oP40_33_4a_6a_FeO__TE_049130948746_002 |
| EquilibriumCrystalStructure_A2B3_oP40_33_4a_6a_FeO__TE_049130948746_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B3_oP40_33_4a_6a_FeO__TE_049130948746_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 |