| Title
A single sentence description.
|
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A7B_oC32_41_a3b_a v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for FI in AFLOW crystal prototype A7B_oC32_41_a3b_a 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, z1, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5. The 2 initial guesses for these parameters are: 1) 9.117, 1.0183503, 0.7047384, 0.70502634, 0.0018732689, 0.91842676, 0.090485193, 0.24200469, 0.88554142, 0.65986473, 0.41050665, 0.83757218, 0.38090861, 0.50178885, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/F7I1_ICSD_31691/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:72108e4251e7031c 2) 9.6689, 0.81608042, 0.70404079, 0.23339007, 0.51145521, 0.65172109, 0.63898117, 0.44648991, 0.61695349, 0.99828218, 0.23739759, 0.095570975, 0.20345725, 0.47970986, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/F7I1_ICSD_18191/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:fcfc5bea936249ee |
| Species
The supported atomic species.
| F, I |
| 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 | 2023 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_176878524891_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_A7B_oC32_41_a3b_a_FI__TE_176878524891_001 |
| Citable Link | https://openkim.org/cite/TE_176878524891_001 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_001 |
| 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_A7B_oC32_41_a3b_a_FI__TE_176878524891_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 | other | view |
| EquilibriumCrystalStructure_A7B_oC32_41_a3b_a_FI__TE_176878524891_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A7B_oC32_41_a3b_a_FI__TE_176878524891_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_001 appear below.
| EquilibriumCrystalStructure__TD_457028483760_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_001.zip | Zip | Windows archive |