Title
A single sentence description.
|
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB9C7D3_oP80_57_d_3d3e_7d_de v001 |
---|---|
Description |
Computes the equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB9C7D3_oP80_57_d_3d3e_7d_de 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, y1, x2, y2, x3, y3, x4, y4, x5, y5, x6, y6, x7, y7, x8, y8, x9, y9, x10, y10, x11, y11, x12, y12, x13, y13, z13, x14, y14, z14, x15, y15, z15, x16, y16, z16. The initial guess for these parameters is: 8.4818, 1.5093848, 0.78513995, 0.71870363, 0.76042775, 0.54795457, 0.87360655, 0.95153967, 0.80147384, 0.65667968, 0.60568032, 0.66745651, 0.85936868, 0.87394316, 0.74009646, 0.61491126, 0.68116696, 0.77728108, 0.94123048, 0.92473547, 0.63577978, 0.45291702, 0.70323894, 0.23974483, 0.90329255, 0.36630359, 0.9575832, 0.23877099, 0.013304285, 0.62478471, 0.0072582501, 0.37652641, 0.62503292, 0.59925324, 0.32862225, 0.62531834, 0.8213452, 0.12377793, 0.91508629, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/C1H9N7O3_ICSD_8100/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c201a633c5349dd6 |
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.
|
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 AB9C7D3_oP80_57_d_3d3e_7d_de v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_995218505073_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_995218505073_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_AB9C7D3_oP80_57_d_3d3e_7d_de_CHNO__TE_995218505073_001 |
Citable Link | https://openkim.org/cite/TE_995218505073_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.
| |
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_AB9C7D3_oP80_57_d_3d3e_7d_de_CHNO__TE_995218505073_000 |
EquilibriumCrystalStructure_AB9C7D3_oP80_57_d_3d3e_7d_de_CHNO__TE_995218505073_001.txz | Tar+XZ | Linux and OS X archive |
EquilibriumCrystalStructure_AB9C7D3_oP80_57_d_3d3e_7d_de_CHNO__TE_995218505073_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 |