Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C6D4_aP68_2_2i_12i_12i_8i v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C6D4_aP68_2_2i_12i_12i_8i 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, x19, y19, z19, x20, y20, z20, x21, y21, z21, x22, y22, z22, x23, y23, z23, x24, y24, z24, x25, y25, z25, x26, y26, z26, x27, y27, z27, x28, y28, z28, x29, y29, z29, x30, y30, z30, x31, y31, z31, x32, y32, z32, x33, y33, z33, x34, y34, z34. The initial guess for these parameters is: 9.8659, 1.0170284, 0.86466516, 112.5868, 114.0006, 81.9761, 0.16197458, 0.56989485, 0.02030116, 0.46741604, 0.8916705, 0.1468244, 0.18376126, 0.76254324, 0.23755896, 0.061699301, 0.73040189, 0.92200253, 0.06790307, 0.56457333, 0.75420794, 0.24429926, 0.60769778, 0.29561751, 0.23251173, 0.38245551, 0.071891558, 0.15524134, 0.36035572, 0.83968213, 0.31194986, 0.03610284, 0.066744132, 0.28597545, 0.86072497, 0.90449449, 0.64091787, 0.96082036, 0.39871491, 0.49986012, 0.085419203, 0.36297445, 0.58456634, 0.71803289, 0.19575704, 0.45624767, 0.6803158, 0.97196696, 0.31372825, 0.46844672, 0.43850557, 0.099311451, 0.62765803, 0.88970501, 0.19887254, 0.65329106, 0.19760895, 0.19098275, 0.4286462, 0.97405271, 0.34701246, 0.93250035, 0.030014009, 0.54256095, 0.98679441, 0.31407806, 0.51518771, 0.75573042, 0.096476466, 0.34482021, 0.32445443, 0.39273899, 0.34678542, 0.54948164, 0.62272439, 0.044295107, 0.00014683769, 0.25557047, 0.052063891, 0.22428093, 0.48294521, 0.98639982, 0.13540661, 0.30179682, 0.025751288, 0.35527282, 0.5080877, 0.12212553, 0.1799451, 0.61236595, 0.9622411, 0.91271205, 0.10487685, 0.17234309, 0.9685906, 0.34653559, 0.33843176, 0.68195001, 0.65248796, 0.37621927, 0.49904852, 0.74552219, 0.30142514, 0.2596397, 0.22073605, 0.41294124, 0.26220327, 0.50336177, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/C1H6N6O4_ICSD_281711/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:e1e182cb0a239018 |
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.
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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 AB6C6D4_aP68_2_2i_12i_12i_8i v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_669087067518_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 |
Short KIM ID
The unique KIM identifier code.
| TE_669087067518_001 |
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_AB6C6D4_aP68_2_2i_12i_12i_8i_CHNO__TE_669087067518_001 |
Citable Link | https://openkim.org/cite/TE_669087067518_001 |
KIM Item Type | Test |
Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
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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_AB6C6D4_aP68_2_2i_12i_12i_8i_CHNO__TE_669087067518_000 |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |