| Title
A single sentence description.
|
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e 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, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13. The initial guess for these parameters is: 12.5637, 0.64082237, 0.70845372, 134.8682, 0.73038232, 0.23425548, 0.51082416, 0.77374832, 0.082652172, 0.29309022, 0.24960055, 0.32459876, 0.75260547, 0.99054962, 0.70416014, 0.12203011, 0.49865211, 0.18752991, 0.09966747, 0.62791936, 0.93029778, 0.3672401, 0.15413141, 0.46058713, 0.40133319, 0.15974185, 0.62817267, 0.30513617, 0.65746554, 0.1088131, 0.31543533, 0.59506706, 0.86094786, 0.50404453, 0.10371885, 0.3726311, 0.50817076, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/O2Si1_ICSD_170541/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:44dba286ac05f3a7 |
| Species
The supported atomic species.
| O, Si |
| 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_858116537539_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_A2B_mP48_14_ad7e_4e_OSi__TE_858116537539_001 |
| Citable Link | https://openkim.org/cite/TE_858116537539_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_A2B_mP48_14_ad7e_4e_OSi__TE_858116537539_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 | other | view |
| EquilibriumCrystalStructure_A2B_mP48_14_ad7e_4e_OSi__TE_858116537539_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_mP48_14_ad7e_4e_OSi__TE_858116537539_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 |