Title
A single sentence description.
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Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oP16_31_a_2a2b_a v001 |
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Description |
Computes the equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oP16_31_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 4 initial guesses for these parameters are: 1) 5.2282, 0.96249187, 1.0421177, 0.82537223, 0.0035589209, 0.57923706, 0.33836425, 0.067097036, 0.97175359, 0.77726372, 0.29325269, 0.8411144, 0.86136555, 0.37473669, 0.80742316, 0.72586519, 0.91629858, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/B1H6N1_ICSD_181932/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0e5a599c605104d8 2) 5.6561, 0.81763052, 0.90436873, 0.85244678, 0.0065713688, 0.52247244, 0.31589736, 0.11783573, 0.0092184157, 0.74399625, 0.30315226, 0.85344566, 0.8169988, 0.40264991, 0.82266434, 0.7598265, 0.89943039, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/B1H6N1_ICSD_182300/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c4bf23a2cd45644c 3) 5.4039, 0.90932475, 0.95144248, 0.82095887, 0.99531916, 0.56331613, 0.34740753, 0.068901032, 0.96536255, 0.76655011, 0.30167565, 0.84644677, 0.85111053, 0.389289, 0.81423057, 0.72029159, 0.90032855, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/B1H6N1_ICSD_187303/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9feef734fa5a03d9 4) 5.5724, 0.86122676, 0.93026344, 0.83111702, 0.0073879996, 0.55243661, 0.34592823, 0.085745371, 0.98352483, 0.76210457, 0.30919025, 0.85089918, 0.84428987, 0.3991179, 0.82011673, 0.72963395, 0.91141644, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/B1H6N1_ICSD_159678/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4d8e6b20ec3098c2 |
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_oP16_31_a_2a2b_a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_793938713686_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_793938713686_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_oP16_31_a_2a2b_a_BHN__TE_793938713686_001 |
Citable Link | https://openkim.org/cite/TE_793938713686_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_oP16_31_a_2a2b_a_BHN__TE_793938713686_000 |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |