| Title
A single sentence description.
|
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a 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, alpha, beta, gamma, x1, y1, z1, x2, y2, z2, 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, x14, y14, z14, x15, y15, z15, x16, y16, z16, x17, y17, z17, x18, y18, z18, x19, y19, z19, x20, y20, z20, x21, y21, z21, x22, y22, z22, x23, y23, z23, x24, y24, z24. The initial guess for these parameters is: 2.8215, 4.2236399, 4.1878433, 89.1933, 83.3937, 84.6739, 0.2043295, 0.088942776, 0.57447236, 0.97819114, 0.35395728, 0.75737962, 0.04680046, 0.64753587, 0.21450843, 0.8027175, 0.22863735, 0.34421514, 0.33291893, 0.77471343, 0.62485469, 0.74138487, 0.75751151, 0.81546994, 0.3720041, 0.22221791, 0.1514872, 0.57197545, 0.1639884, 0.75055041, 0.47209035, 0.83577502, 0.23041548, 0.41954618, 0.2834376, 0.93638494, 0.59335149, 0.72603733, 0.038095454, 0.7236541, 0.94796845, 0.70319933, 0.391345, 0.047253492, 0.28581551, 0.23710695, 0.59096889, 0.90380192, 0.81236058, 0.39948492, 0.087101354, 0.87519661, 0.90170124, 0.40848631, 0.40494091, 0.92096678, 0.33754481, 0.67479818, 0.07296891, 0.647619, 0.34895939, 0.18381507, 0.28503095, 0.78757421, 0.81148042, 0.68868476, 0.54107124, 0.71048161, 0.17594135, 0.48227273, 0.29256365, 0.79812131, 0.70340176, 0.66291467, 0.91489766, 0.34989836, 0.32990743, 0.065612077, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/O2Si1_ICSD_170536/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:821f514748e5fbe6 |
| 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 | 2024 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_031426928568_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_031426928568_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_A2B_aP24_1_16a_8a_OSi__TE_031426928568_002 |
| Citable Link | https://openkim.org/cite/TE_031426928568_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_A2B_aP24_1_16a_8a_OSi__TE_031426928568_001 |
| 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_aP24_1_16a_8a_OSi__TE_031426928568_002.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_aP24_1_16a_8a_OSi__TE_031426928568_002.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.
| EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |