Title
A single sentence description.
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Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB2C_mC32_15_f_2ef_f v000 |
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Description |
Computes the equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB2C_mC32_15_f_2ef_f 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, y1, y2, x3, y3, z3, x4, y4, z4, x5, y5, z5. The initial guess for these parameters is: 6.1416, 1.9495408, 1.63757, 125.177, 0.61031649, 0.082826721, 0.060140089, 0.84086488, 0.066489507, 0.43548157, 0.89384365, 0.4197604, 0.36358412, 0.050534335, 0.3611475, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Cs1F2Li1_ICSD_245965/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:df09bbe5ddfa5956 |
Species
The supported atomic species.
| Cs, F, Li |
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 | 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_614913934020_000 |
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_AB2C_mC32_15_f_2ef_f_CsFLi__TE_614913934020_000 |
Citable Link | https://openkim.org/cite/TE_614913934020_000 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_001 |
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 |
Model | Error Categories | Link to Error page |
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LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
Model | Error Categories | Link to Error page |
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Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 | other | view |
EquilibriumCrystalStructure_AB2C_mC32_15_f_2ef_f_CsFLi__TE_614913934020_000.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB2C_mC32_15_f_2ef_f_CsFLi__TE_614913934020_000.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 |