Title
A single sentence description.
|
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB_oP32_53_2i_abegh v002 |
---|---|
Description |
Computes the equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB_oP32_53_2i_abegh 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, x3, y4, y5, z5, x6, y6, z6, x7, y7, z7. The 3 initial guesses for these parameters are: 1) 8.9942, 0.42477374, 0.96531098, 0.86806826, 0.45184389, 0.11761711, 0.62639135, 0.70819501, 0.29333249, 0.33788329, 0.66494069, 0.60870673, 0.20597574, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/H4N4_ICSD_2236/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:1084e50f7f4ea020 2) 9.7071, 0.40766037, 1.0167918, 0.87776534, 0.093025559, 0.11100877, 0.61177555, 0.70809198, 0.22747052, 0.3296366, 0.66950361, 0.95135091, 0.20782446, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/H4N4_ICSD_412428/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bed49eca72aa0e43 3) 9.0713, 0.43012578, 0.93858653, 0.86922564, 0.43623501, 0.14458606, 0.62258857, 0.7086024, 0.2804313, 0.33974928, 0.6657556, 0.59030142, 0.20543721, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/H4N4_ICSD_290468/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:9ef36ed8d90196be |
Species
The supported atomic species.
| H, N |
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 | 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 HN in AFLOW crystal prototype AB_oP32_53_2i_abegh v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_075606519561_002 [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_075606519561_002 |
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_AB_oP32_53_2i_abegh_HN__TE_075606519561_002 |
Citable Link | https://openkim.org/cite/TE_075606519561_002 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
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_AB_oP32_53_2i_abegh_HN__TE_075606519561_001 |
EquilibriumCrystalStructure_AB_oP32_53_2i_abegh_HN__TE_075606519561_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB_oP32_53_2i_abegh_HN__TE_075606519561_002.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 |