Title
A single sentence description.
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i v001 |
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Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i 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. The initial guess for these parameters is: 4.6692, 2.0595391, 2.3540007, 85.9186, 99.9989, 77.5227, 0.12328596, 0.68833214, 0.94405784, 0.24233505, 0.67481761, 0.74329213, 0.28751347, 0.47809483, 0.67755961, 0.32298576, 0.61764881, 0.57358663, 0.21601656, 0.88754503, 0.76943875, 0.18410823, 0.85040683, 0.61525635, 0.80872337, 0.85306044, 0.987039, 0.80784154, 0.85095895, 0.82864111, 0.093406664, 0.66664621, 0.12800664, 0.39756078, 0.54668391, 0.086657763, 0.54004699, 0.091041342, 0.70597518, 0.22102149, 0.63531942, 0.063913038, 0.88981751, 0.80356954, 0.91688319, 0.25865443, 0.61805537, 0.86031968, 0.19858642, 0.81541748, 0.70671696, 0.28467702, 0.58343822, 0.65766836, 0.33073756, 0.15690925, 0.76914264, 0.58763805, 0.17212251, 0.60503015, 0.43834845, 0.29412414, 0.56019633, 0.80033954, 0.10546599, 0.56057226, 0.19971516, 0.28638766, 0.75332662, 0.28533174, 0.070391748, 0.85205765, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/C2H8N8O4_ICSD_84594/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:123596f7e893239e |
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 AB4C4D2_aP44_2_2i_8i_8i_4i v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_869588863154_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_869588863154_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_AB4C4D2_aP44_2_2i_8i_8i_4i_CHNO__TE_869588863154_001 |
Citable Link | https://openkim.org/cite/TE_869588863154_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_AB4C4D2_aP44_2_2i_8i_8i_4i_CHNO__TE_869588863154_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 |