Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_oC192_20_ab2c_12c_6c_ab2c v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_oC192_20_ab2c_12c_6c_ab2c 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, x1, x2, y3, y4, 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. The initial guess for these parameters is: 10.9983, 1.0024822, 1.4757463, 0.43769216, 0.55293409, 0.93640557, 0.052926121, 0.67550648, 0.86768521, 0.82516119, 0.63212452, 0.67533738, 0.075087546, 0.17555725, 0.06065847, 0.17299177, 0.11918795, 0.99347024, 0.088270722, 0.56022009, 0.82405737, 0.92327126, 0.25316415, 0.18069406, 0.9894404, 0.68105148, 0.74648205, 0.73970455, 0.27384559, 0.021638157, 0.084747781, 0.52204531, 0.72699561, 0.83538981, 0.5047003, 0.80315372, 0.10040511, 0.80327978, 0.99520741, 0.85025734, 0.50072974, 0.67077152, 0.16563054, 0.67037281, 0.99850103, 0.91557593, 0.5073911, 0.11933206, 0.33823825, 0.7246374, 0.8236842, 0.75968049, 0.67608001, 0.72434936, 0.009551113, 0.71835697, 0.9648405, 0.86620436, 0.53507918, 0.71842835, 0.11621154, 0.55809727, 0.821128, 0.85855651, 0.17876236, 0.058128231, 0.10881464, 0.37717819, 0.040045655, 0.93522061, 0.45931341, 0.37703548, 0.18539849, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C3H12N6O3_ICSD_2152/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f09c992d27bf3781 |
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 AB4C2D_oC192_20_ab2c_12c_6c_ab2c v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_968090106964_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_968090106964_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_AB4C2D_oC192_20_ab2c_12c_6c_ab2c_CHNO__TE_968090106964_001 |
Citable Link | https://openkim.org/cite/TE_968090106964_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_AB4C2D_oC192_20_ab2c_12c_6c_ab2c_CHNO__TE_968090106964_000 |
EquilibriumCrystalStructure_AB4C2D_oC192_20_ab2c_12c_6c_ab2c_CHNO__TE_968090106964_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB4C2D_oC192_20_ab2c_12c_6c_ab2c_CHNO__TE_968090106964_001.zip | Zip | Windows archive |
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EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |