Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_mP18_7_a_5a_a_2a v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_mP18_7_a_5a_a_2a 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, beta, 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: 9.6674, 0.48440118, 0.9528622, 154.3699, 0.50757975, 0.63150244, 0.82005796, 0.14828176, 0.089698557, 0.14553151, 0.12748044, 0.72978927, 0.097874504, 0.86048638, 0.89046401, 0.96236551, 0.83957193, 0.96138101, 0.75968506, 0.51393966, 0.45879966, 0.74309427, 0.99300966, 0.91526278, 0.99127386, 0.35582606, 0.58223669, 0.793376, 0.65112437, 0.86316392, 0.92554132, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/C1H5N1O2_ICSD_151222/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:7a39e1a183f9a755 |
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_mP18_7_a_5a_a_2a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_307285905143_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_307285905143_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_mP18_7_a_5a_a_2a_CHNO__TE_307285905143_001 |
Citable Link | https://openkim.org/cite/TE_307285905143_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_AB5CD2_mP18_7_a_5a_a_2a_CHNO__TE_307285905143_000 |
EquilibriumCrystalStructure_AB5CD2_mP18_7_a_5a_a_2a_CHNO__TE_307285905143_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB5CD2_mP18_7_a_5a_a_2a_CHNO__TE_307285905143_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 |