| Title
A single sentence description.
|
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a 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): 4.8148, b/a: 1.0090554, c/a: 1.2337792, alpha: 90.6769, beta: 93.4213, gamma: 104.9604, x1: 0.83444658, y1: 0.74316558, z1: 0.34789913, x2: 0.31031066, y2: 0.56129773, z2: 0.4409883, x3: 0.2622917, y3: 0.99750129, z3: 0.65820089, x4: 0.99658833, y4: 0.21559092, z4: 0.17096706, x5: 0.70388831, y5: 0.8997527, z5: 0.88210274, x6: 0.49799755, y6: 0.35970518, z6: 0.017010708, x7: 0.18151059, y7: 0.74077863, z7: 0.040367867, x8: 0.83099114, y8: 0.40874711, z8: 0.68029927, x9: 0.92167637, y9: 0.88407129, z9: 0.10373225, x10: 0.054298238, y10: 0.67769524, z10: 0.55407388, x11: 0.27578218, y11: 0.47620465, z11: 0.16974965, x12: 0.57041835, y12: 0.17076969, z12: 0.80067824, obtained from OpenKIM Reference Data item RD_579328888462_000 2) a (angstrom): 5.8657, b/a: 1.2285831, c/a: 0.88604941, alpha: 90.2824, beta: 90.3358, gamma: 89.1585, x1: 0.41459729, y1: 0.0082198577, z1: 0.029490745, x2: 0.58625089, y2: 0.9918205, z2: 0.50884854, x3: 0.012148495, y3: 0.77078629, z3: 0.28170374, x4: 0.98828716, y4: 0.22919128, z4: 0.78031836, x5: 0.20125141, y5: 0.28788392, z5: 0.28417671, x6: 0.79932241, y6: 0.71162227, z6: 0.78413436, x7: 0.20658201, y7: 0.70532472, z7: 0.78417706, x8: 0.79242869, y8: 0.29549605, z8: 0.27851723, x9: 0.99595039, y9: 0.34010478, z9: 0.50398068, x10: 0.0044277995, y10: 0.65861506, z10: 0.0050105426, x11: 0.0019353736, y11: 0.66366922, z11: 0.56105863, x12: 0.99681808, y12: 0.33726605, z12: 0.060483403, obtained from OpenKIM Reference Data item RD_157250604754_000 3) a (angstrom): 5.1347, b/a: 0.82078797, c/a: 1.4132666, alpha: 85.4688, beta: 90.8162, gamma: 94.3029, x1: 0.26152311, y1: 0.036363248, z1: 0.47375313, x2: 0.31276043, y2: 0.7767732, z2: 0.35014332, x3: 0.91432073, y3: 0.44746606, z3: 0.523864, x4: 0.48075394, y4: 0.4523015, z4: 0.75993705, x5: 0.72084256, y5: 0.97188126, z5: 0.73971897, x6: 0.69888876, y6: 0.71358261, z6: 0.064416172, x7: 0.076492034, y7: 0.34730142, z7: 0.1688373, x8: 0.21668388, y8: 0.85548518, z8: 0.93675313, x9: 0.9768157, y9: 0.5784031, z9: 0.99226111, x10: 0.50670267, y10: 0.76834979, z10: 0.87917566, x11: 0.15030203, y11: 0.39754504, z11: 0.38406876, x12: 0.78917417, y12: 0.35432758, z12: 0.72707139, obtained from OpenKIM Reference Data item RD_862215996688_000 |
| 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 | 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 OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_813636514567_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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_813636514567_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_aP12_1_8a_4a_OSi__TE_813636514567_003 |
| Citable Link | https://openkim.org/cite/TE_813636514567_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_aP12_1_8a_4a_OSi__TE_813636514567_002 |
| 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 |
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