Title
A single sentence description.
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Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_mP16_4_a_6a_a v001 |
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Description |
Computes the equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_mP16_4_a_6a_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, beta, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is: 4.7, 1.290234, 0.99008511, 93.0347, 0.16365835, 0.1261316, 0.84608936, 0.50625595, 0.36813089, 0.77780739, 0.27002657, 0.35622501, 0.50090849, 0.19119871, 0.48434559, 0.79952352, 0.90870162, 0.1241962, 0.77922898, 0.20310064, 0.13122061, 0.10825549, 0.28331818, 0.96819913, 0.74395131, 0.29334006, 0.34825097, 0.72139154, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/B1H6N1_ICSD_181423/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1b43346f32bb031d |
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_mP16_4_a_6a_a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_661342968576_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_661342968576_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_mP16_4_a_6a_a_BHN__TE_661342968576_001 |
Citable Link | https://openkim.org/cite/TE_661342968576_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_mP16_4_a_6a_a_BHN__TE_661342968576_000 |
EquilibriumCrystalStructure_AB6C_mP16_4_a_6a_a_BHN__TE_661342968576_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB6C_mP16_4_a_6a_a_BHN__TE_661342968576_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 |