| Title
A single sentence description.
|
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oP24_60_cd_c_d v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oP24_60_cd_c_d 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, y1, y2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is: 12.6923, 0.58935733, 0.543747, 0.31161091, 0.79806773, 0.24864304, 0.60498361, 0.060993629, 0.31552303, 0.85192564, 0.2392052, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/Cl3Cs1Li2_ICSD_423635/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:33f99ca2c299ebbc |
| Species
The supported atomic species.
| Cl, Cs, Li |
| 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 | |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_609019531518_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_A3BC2_oP24_60_cd_c_d_ClCsLi__TE_609019531518_001 |
| Citable Link | https://openkim.org/cite/TE_609019531518_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.
| |
| 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_A3BC2_oP24_60_cd_c_d_ClCsLi__TE_609019531518_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 |
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