Title
A single sentence description.
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Unconstrained equilibrium crystal structure and energy of AB2_cP12_205_a_c:Mg:O expressed in core-shell atom types and bonding v000 |
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Description | Computes the equilibrium crystal structure and energy of AB2_cP12_205_a_c:Mg:O expressed in core-shell atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry obtained from the following URL(s): http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/Mg1O2_ICSD_35479/CONTCAR.relax.vasp |
Species
The supported atomic species.
| Mg, O |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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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 |
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. Unconstrained equilibrium crystal structure and energy of AB2_cP12_205_a_c:Mg:O expressed in core-shell atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_068755949348_000 [3] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899 [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_068755949348_000 |
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_Unconstrained_TypeLabels_core_shell_AB2_cP12_205_a_c_MgO__TE_068755949348_000 |
Citable Link | https://openkim.org/cite/TE_068755949348_000 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 |
Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
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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.
| LAMMPS |
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
Model | Error Categories | Link to Error page |
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Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 | other | view |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 appear below.
EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.zip | Zip | Windows archive |