Title
A single sentence description.
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Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB9C9_aP38_2_i_9i_9i v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB9C9_aP38_2_i_9i_9i 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. The initial guess for these parameters is: 8.7873, 0.56333572, 1.0784997, 80.1212, 111.4538, 82.4749, 0.060186757, 0.75271246, 0.38907212, 0.383824, 0.15388708, 0.071319069, 0.62230921, 0.60323601, 0.15501901, 0.63067528, 0.44234229, 0.33787966, 0.43628217, 0.57564919, 0.17663087, 0.67754545, 0.87227111, 0.34320651, 0.48457377, 0.88492292, 0.33721166, 0.16940125, 0.68922574, 0.97192822, 0.17357637, 0.43617767, 0.11554702, 0.19388716, 0.21736449, 0.9300051, 0.96037543, 0.59619614, 0.43755568, 0.2253728, 0.74517366, 0.46380895, 0.26008243, 0.93490247, 0.36885047, 0.12131467, 0.053486864, 0.23995112, 0.99388522, 0.94398584, 0.25015123, 0.29182808, 0.30866118, 0.98264514, 0.24315203, 0.51531691, 0.057891567, 0.55650912, 0.87409101, 0.27225064, 0.56202091, 0.60125571, 0.23538819, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/C2H18N18_ICSD_280661/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:67ab0ad0b59c95cc |
Species
The supported atomic species.
| C, H, N |
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 CHN in AFLOW crystal prototype AB9C9_aP38_2_i_9i_9i v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_757463323414_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_757463323414_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_AB9C9_aP38_2_i_9i_9i_CHN__TE_757463323414_001 |
Citable Link | https://openkim.org/cite/TE_757463323414_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_AB9C9_aP38_2_i_9i_9i_CHN__TE_757463323414_000 |
EquilibriumCrystalStructure_AB9C9_aP38_2_i_9i_9i_CHN__TE_757463323414_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB9C9_aP38_2_i_9i_9i_CHN__TE_757463323414_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.
EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |