| Title
A single sentence description.
|
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oF128_70_4h v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oF128_70_4h 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. The 4 initial guesses for these parameters are: 1) 34.1558, 0.95993067, 0.076247665, 0.2212178, 0.49993077, 0.25081987, 0.84636838, 0.4301017, 0.37385657, 0.75117391, 0.095226175, 0.62185584, 0.90365716, 0.071684784, 0.37596804, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCF/S8_ICSD_43251/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:131ca8900221aad9 2) 25.0129, 0.49370125, 0.38439765, 0.54949586, 0.70629971, 0.10332613, 0.92503906, 0.78913871, 0.5354127, 0.99559664, 0.73680854, 0.44552468, 0.8699365, 0.66513164, 0.53185615, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCF/S8_ICSD_38147/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:16bed904776afc56 3) 25.4018, 0.50089364, 0.39427127, 0.0486802, 0.70393681, 0.60344926, 0.92619683, 0.78476999, 0.53454426, 0.99610122, 0.73442503, 0.45067305, 0.8730938, 0.6621998, 0.53407615, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCF/S8_ICSD_27840/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:96c1056a41ab9e0e 4) 31.043, 0.50279612, 0.057210965, 0.84361895, 0.31255776, 0.90037401, 0.21905628, 0.31240393, 0.45268347, 0.21883364, 0.68743658, 0.069979233, 0.093444906, 0.31210375, 0.73032021, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCF/S8_ICSD_391460/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e346a17500727d92 |
| Species
The supported atomic species.
| S |
| 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 S in AFLOW crystal prototype A_oF128_70_4h v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_350783377241_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_350783377241_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_A_oF128_70_4h_S__TE_350783377241_002 |
| Citable Link | https://openkim.org/cite/TE_350783377241_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_A_oF128_70_4h_S__TE_350783377241_001 |
| EquilibriumCrystalStructure_A_oF128_70_4h_S__TE_350783377241_002.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A_oF128_70_4h_S__TE_350783377241_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 |