| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b 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, c/a, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21. The initial guess for these parameters is: 3.7346, 6.8826113, 0.42762471, 0.28539025, 0.14275575, 0.99865992, 0.85425445, 0.71049542, 0.56838314, 0.71015382, 0.56852204, 0.8539473, 0.99814282, 0.14221591, 0.28571418, 0.4277781, 0.78210762, 0.6392198, 0.49796739, 0.35670564, 0.21411737, 0.070511556, 0.92625171, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/Cu3Pd1_ICSD_103086/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e5b91e64beb900e2 |
| Species
The supported atomic species.
| Cu, Pd |
| 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_096501027357_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_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_001 |
| Citable Link | https://openkim.org/cite/TE_096501027357_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_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 | other | view |
| EquilibriumCrystalStructure_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A3B_tP28_99_4a3b7c_3a4b_CuPd__TE_096501027357_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 |