Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a 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, alpha, beta, gamma, 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, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14, x15, y15, z15, x16, y16, z16, x17, y17, z17, x18, y18, z18. The initial guess for these parameters is: 6.7248, 0.70348561, 0.93198311, 104.1179, 89.9974, 89.8579, 0.2901858, 0.59683011, 0.95957778, 0.70946532, 0.60025081, 0.45995205, 0.020737512, 0.94412231, 0.53659195, 0.35502336, 0.43456829, 0.042171065, 0.64356348, 0.43906278, 0.54239631, 0.97955147, 0.94489816, 0.036471961, 0.22068755, 0.89988115, 0.36589478, 0.77942043, 0.90268972, 0.86636164, 0.22617584, 0.79298139, 0.6132653, 0.77403363, 0.79604828, 0.1137954, 0.22634439, 0.15747126, 0.61484786, 0.77425246, 0.16049177, 0.1152469, 0.82453987, 0.95237839, 0.032161065, 0.17577459, 0.94989034, 0.53182394, 0.72551532, 0.52297014, 0.2515819, 0.27456853, 0.51972712, 0.7511992, 0.76243619, 0.84476654, 0.58089972, 0.23772427, 0.84217144, 0.08036118, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/C1H5N1O2_ICSD_151222/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:287696c811838462 |
Species
The supported atomic species.
| C, H, N, O |
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 CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_363379580538_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_363379580538_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_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_001 |
Citable Link | https://openkim.org/cite/TE_363379580538_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.
| |
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_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_000 |
EquilibriumCrystalStructure_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_001.zip | Zip | Windows archive |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |