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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v001
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 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. The initial guess for these parameters is:
6.7248, 0.70348561, 0.93198311, 104.1179, 89.9974, 89.8579, 0.2901858, 0.59683011, 0.95957778, 0.70946532, 0.60025081, 0.45995205, 0.020737512, 0.94412231, 0.53659195, 0.35502336, 0.43456829, 0.042171065, 0.64356348, 0.43906278, 0.54239631, 0.97955147, 0.94489816, 0.036471961, 0.22068755, 0.89988115, 0.36589478, 0.77942043, 0.90268972, 0.86636164, 0.22617584, 0.79298139, 0.6132653, 0.77403363, 0.79604828, 0.1137954, 0.22634439, 0.15747126, 0.61484786, 0.77425246, 0.16049177, 0.1152469, 0.82453987, 0.95237839, 0.032161065, 0.17577459, 0.94989034, 0.53182394, 0.72551532, 0.52297014, 0.2515819, 0.27456853, 0.51972712, 0.7511992, 0.76243619, 0.84476654, 0.58089972, 0.23772427, 0.84217144, 0.08036118, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/C1H5N1O2_ICSD_151222/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:287696c811838462
The supported atomic species.
C, H, N, O
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 CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_363379580538_001

[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
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Citable Link https://openkim.org/cite/TE_363379580538_001
KIM Item TypeTest
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KIM API Version2.3
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100.00% Python
Previous Version EquilibriumCrystalStructure_AB5CD2_aP18_1_2a_10a_2a_4a_CHNO__TE_363379580538_000

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 1395050

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