Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB3C5D4_oP52_19_a_3a_5a_4a v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB3C5D4_oP52_19_a_3a_5a_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, 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. The initial guess for these parameters is: 5.274, 1.8472696, 2.1609025, 0.51748051, 0.45450127, 0.41433373, 0.49110745, 0.65742219, 0.44186075, 0.74044886, 0.60356929, 0.34581704, 0.5784034, 0.24537367, 0.37506486, 0.17961819, 0.49030208, 0.54233154, 0.33166403, 0.40325657, 0.48304659, 0.59057556, 0.58262262, 0.3994517, 0.63269213, 0.34653622, 0.35558291, 0.84533336, 0.35381497, 0.28470207, 0.19218306, 0.61859283, 0.5350021, 0.0154493, 0.43247762, 0.60595435, 0.95218938, 0.46586001, 0.27051962, 0.9101741, 0.24351277, 0.24089544, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1H3N5O4_ICSD_281338/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:045d35473f296bdb |
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 AB3C5D4_oP52_19_a_3a_5a_4a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_352466489099_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_352466489099_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_AB3C5D4_oP52_19_a_3a_5a_4a_CHNO__TE_352466489099_001 |
Citable Link | https://openkim.org/cite/TE_352466489099_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_AB3C5D4_oP52_19_a_3a_5a_4a_CHNO__TE_352466489099_000 |
EquilibriumCrystalStructure_AB3C5D4_oP52_19_a_3a_5a_4a_CHNO__TE_352466489099_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB3C5D4_oP52_19_a_3a_5a_4a_CHNO__TE_352466489099_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 |