| Title
A single sentence description.
|
Equilibrium crystal structure and energy for ClO in AFLOW crystal prototype A2B7_mC36_15_f_e3f v000 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for ClO in AFLOW crystal prototype A2B7_mC36_15_f_e3f 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, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5. The initial guess for these parameters is: 14.3291, 0.34194053, 0.96720659, 141.7943, 0.32822893, 0.089012897, 0.14347336, 0.22878043, 0.97448156, 0.97336591, 0.095823666, 0.21033056, 0.0018323616, 0.37257814, 0.13086497, 0.37316602, 0.20591167, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Cl2O7_ICSD_63680/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8038f60624a3af22 |
| Species
The supported atomic species.
| Cl, O |
| 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_762684659304_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_A2B7_mC36_15_f_e3f_ClO__TE_762684659304_000 |
| Citable Link | https://openkim.org/cite/TE_762684659304_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.
| |
| 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 |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 | other | view |
| EquilibriumCrystalStructure_A2B7_mC36_15_f_e3f_ClO__TE_762684659304_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B7_mC36_15_f_e3f_ClO__TE_762684659304_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 |