| Title
A single sentence description.
|
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_mP4_11_e_e v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_mP4_11_e_e 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, x1, z1, x2, z2. The initial guess for these parameters is: 4.8384, 0.96186756, 0.61791088, 90.8169, 0.31275132, 0.0056892672, 0.8029389, 0.53430659, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Pd1Ti1_ICSD_167649/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:397517441ee5cbd9 |
| Species
The supported atomic species.
| Pd, Ti |
| 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_269718626153_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_AB_mP4_11_e_e_PdTi__TE_269718626153_002 |
| Citable Link | https://openkim.org/cite/TE_269718626153_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_AB_mP4_11_e_e_PdTi__TE_269718626153_001 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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_PdTi__MO_086900950763_002 | other | view |
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