Title
A single sentence description.
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Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB5C3_oP36_19_a_5a_3a v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB5C3_oP36_19_a_5a_3a 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, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The initial guess for these parameters is: 6.522, 1.0139528, 1.1873352, 0.26693512, 0.48422393, 0.17988127, 0.72835888, 0.64855293, 0.91486828, 0.11198488, 0.64498324, 0.34218341, 0.89001173, 0.57521991, 0.080278964, 0.82346667, 0.40366016, 0.92704658, 0.64164779, 0.48122832, 0.065427497, 0.13046304, 0.61891515, 0.21215886, 0.39241716, 0.36282205, 0.13450804, 0.77147555, 0.5297088, 0.99675561, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1H5N3_ICSD_415703/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fd7211e497d1d477 |
Species
The supported atomic species.
| C, 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 CHN in AFLOW crystal prototype AB5C3_oP36_19_a_5a_3a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_163746595328_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_163746595328_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_AB5C3_oP36_19_a_5a_3a_CHN__TE_163746595328_001 |
Citable Link | https://openkim.org/cite/TE_163746595328_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_AB5C3_oP36_19_a_5a_3a_CHN__TE_163746595328_000 |
EquilibriumCrystalStructure_AB5C3_oP36_19_a_5a_3a_CHN__TE_163746595328_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB5C3_oP36_19_a_5a_3a_CHN__TE_163746595328_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 |