Title
A single sentence description.
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Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oC32_36_a_2a2b_a v001 |
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Description |
Computes the equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oC32_36_a_2a2b_a 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, y1, z1, y2, z2, y3, z3, y4, z4, x5, y5, z5, x6, y6, z6. The 3 initial guesses for these parameters are: 1) 5.9975, 1.2304293, 1.090371, 0.85101266, 0.70369762, 0.86233073, 0.036965882, 0.73174712, 0.57509536, 0.76352983, 0.92591235, 0.36219755, 0.1843579, 0.95128736, 0.83112846, 0.9446616, 0.68802203, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/B1H6N1_ICSD_165975/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:6de76e78534a1fed 2) 6.4412, 1.0472272, 0.91909893, 0.15782677, 0.29620694, 0.26337237, 0.46394589, 0.21136896, 0.9308752, 0.2959247, 0.076207908, 0.84404595, 0.054063745, 0.28869512, 0.37149701, 0.88547934, 0.067536907, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/B1H6N1_ICSD_290586/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:ac99545aa8b130fc 3) 6.2619, 1.080359, 1.0011338, 0.15359558, 0.28826404, 0.18289626, 0.94094948, 0.26822415, 0.43822572, 0.27656736, 0.070414758, 0.36746405, 0.86524927, 0.054922771, 0.83972113, 0.049897853, 0.28960023, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/B1H6N1_ICSD_165976/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4543c2d25d07ec67 |
Species
The supported atomic species.
| B, H, N |
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 | 2024 |
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. Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oC32_36_a_2a2b_a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_126390875943_001 [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 Click here to download the above citation in BibTeX format. |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| TE_126390875943_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_AB6C_oC32_36_a_2a2b_a_BHN__TE_126390875943_001 |
Citable Link | https://openkim.org/cite/TE_126390875943_001 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
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.
| 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_AB6C_oC32_36_a_2a2b_a_BHN__TE_126390875943_000 |
EquilibriumCrystalStructure_AB6C_oC32_36_a_2a2b_a_BHN__TE_126390875943_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB6C_oC32_36_a_2a2b_a_BHN__TE_126390875943_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.
EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |