| Title
A single sentence description.
|
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 8.2683, b/a: 0.48035267, c/a: 0.9918121, alpha: 90.0073, beta: 90.0016, gamma: 89.9963, x1: 0.053779792, y1: 0.14236908, z1: 0.087941897, x2: 0.55435801, y2: 0.10930152, z2: 0.91228797, x3: 0.59879635, y3: 0.39200954, z3: 0.04271239, x4: 0.92512891, y4: 0.26465335, z4: 0.84309819, x5: 0.78005029, y5: 0.19543291, z5: 0.72543246, x6: 0.21981212, y6: 0.55381958, z6: 0.22573931, x7: 0.074946076, y7: 0.48396064, z7: 0.34361897, x8: 0.44565947, y8: 0.64165224, z8: 0.4116287, x9: 0.40099259, y9: 0.35918711, z9: 0.54204555, x10: 0.85012776, y10: 0.73262617, z10: 0.08108566, x11: 0.72781052, y11: 0.81542126, z11: 0.2205671, x12: 0.22848146, y12: 0.43523769, z12: 0.77976089, x13: 0.90131231, y13: 0.88914274, z13: 0.4582326, x14: 0.35085497, y14: 0.51854994, z14: 0.91909136, x15: 0.098439389, y15: 0.85936728, z15: 0.95778114, x16: 0.72031585, y16: 0.69594988, z16: 0.7735814, x17: 0.57508909, y17: 0.76619829, z17: 0.65629544, x18: 0.64892026, y18: 0.23213451, z18: 0.41898149, x19: 0.77176492, y19: 0.31485221, z19: 0.28008761, x20: 0.42493568, y20: 0.98513942, z20: 0.15658083, x21: 0.27963161, y21: 0.054112211, z21: 0.27391705, x22: 0.14960492, y22: 0.016850772, z22: 0.58116413, x23: 0.27243202, y23: 0.93475836, z23: 0.72020306, x24: 0.94601905, y24: 0.60603637, z24: 0.58830306, x25: 0.50842284, y25: 0.25036264, z25: 0.001444375, x26: 0.86070926, y26: 0.37280138, z26: 0.75451575, x27: 0.13944476, y27: 0.37627521, z27: 0.25476269, x28: 0.49143721, y28: 0.50072833, z28: 0.500814, x29: 0.75575535, y29: 0.63502666, z29: 0.13993499, x30: 0.25640824, y30: 0.61583091, z30: 0.86022023, x31: 0.9917667, y31: 0.74746044, z31: 0.49920156, x32: 0.24426397, y32: 0.11480498, z32: 0.63966207, x33: 0.36022692, y33: 0.87665422, z33: 0.24485441, x34: 0.74369314, y34: 0.13451893, z34: 0.36045335, x35: 0.63992681, y35: 0.8737381, z35: 0.74480851, x36: 0.0079813658, y36: 0.0012351561, z36: 0.99878983, obtained from OpenKIM Reference Data item RD_086420135880_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_aP36_1_24a_12a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_039698254090_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_039698254090_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_aP36_1_24a_12a_HO__TE_039698254090_003 |
| Citable Link | https://openkim.org/cite/TE_039698254090_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_aP36_1_24a_12a_HO__TE_039698254090_002 |
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