| Title
A single sentence description.
|
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guesses for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are used: 1) a (angstrom): 8.1191, b/a: 0.48961092, c/a: 1.026296, x1: 0.83845746, y1: 0.47836404, z1: 0.96628547, x2: 0.79578162, y2: 0.76492415, z2: 0.093553911, x3: 0.46884529, y3: 0.31664231, z3: 0.77254463, x4: 0.32596556, y4: 0.39780952, z4: 0.65311513, x5: 0.47422216, y5: 0.58779072, z5: 0.28548628, x6: 0.41136067, y6: 0.86541171, z6: 0.41356467, x7: 0.74759139, y7: 0.62405845, z7: 0.0067511032, x8: 0.38746532, y8: 0.49611754, z8: 0.74525964, x9: 0.51092873, y9: 0.76730654, z9: 0.36110249, obtained from OpenKIM Reference Data item RD_991598512007_000 2) a (angstrom): 8.2589, b/a: 0.9950962, c/a: 0.48077831, x1: 0.097305262, y1: 0.70813356, z1: 0.26530607, x2: 0.051989085, y2: 0.83803108, z2: 0.98263773, x3: 0.71892355, y3: 0.5253079, z3: 0.42594557, x4: 0.57438272, y4: 0.4072474, z4: 0.35812944, x5: 0.65035836, y5: 0.16965877, z5: 0.89276677, x6: 0.77331858, y6: 0.030999137, z6: 0.81230787, x7: 0.0065604222, y7: 0.74885543, z7: 0.1238067, x8: 0.63829749, y8: 0.49584252, z8: 0.24923831, x9: 0.74486096, y9: 0.11131757, z9: 0.99185725, obtained from OpenKIM Reference Data item RD_486468920977_000 |
| Species
The supported atomic species.
| H, 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 | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_357941691185_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [3] 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 [4] 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_357941691185_003 |
| 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_oP36_19_6a_3a_HO__TE_357941691185_003 |
| Citable Link | https://openkim.org/cite/TE_357941691185_003 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| 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_oP36_19_6a_3a_HO__TE_357941691185_002 |
| EquilibriumCrystalStructure_A2B_oP36_19_6a_3a_HO__TE_357941691185_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_oP36_19_6a_3a_HO__TE_357941691185_003.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 appear below.
| EquilibriumCrystalStructure__TD_457028483760_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_003.zip | Zip | Windows archive |