| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v002 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a 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): 6.7248, b/a: 0.70348561, c/a: 0.93198311, alpha: 104.1179, beta: 89.9974, gamma: 89.8579, x1: 0.2901858, y1: 0.59683011, z1: 0.95957778, x2: 0.70946532, y2: 0.60025081, z2: 0.45995205, x3: 0.020737512, y3: 0.94412231, z3: 0.53659195, x4: 0.35502336, y4: 0.43456829, z4: 0.042171065, x5: 0.64356348, y5: 0.43906278, z5: 0.54239631, x6: 0.97955147, y6: 0.94489816, z6: 0.036471961, x7: 0.22068755, y7: 0.89988115, z7: 0.36589478, x8: 0.77942043, y8: 0.90268972, z8: 0.86636164, x9: 0.22617584, y9: 0.79298139, z9: 0.6132653, x10: 0.77403363, y10: 0.79604828, z10: 0.1137954, x11: 0.22634439, y11: 0.15747126, z11: 0.61484786, x12: 0.77425246, y12: 0.16049177, z12: 0.1152469, x13: 0.82453987, y13: 0.95237839, z13: 0.032161065, x14: 0.17577459, y14: 0.94989034, z14: 0.53182394, x15: 0.72551532, y15: 0.52297014, z15: 0.2515819, x16: 0.27456853, y16: 0.51972712, z16: 0.7511992, x17: 0.76243619, y17: 0.84476654, z17: 0.58089972, x18: 0.23772427, y18: 0.84217144, z18: 0.08036118, obtained from OpenKIM Reference Data item RD_444816459074_000 |
| Species
The supported atomic species.
| C, H, N, 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 CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v002 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_363379580538_002 [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_363379580538_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_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_002 |
| Citable Link | https://openkim.org/cite/TE_363379580538_002 |
| 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_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_001 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | view | 2896004 |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 | view | 1761736 | |
| Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 | view | 1717017 |
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