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Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS Modified Tersoff potential for Si developed by Purja Pun and Mishin (2017) v000
Citations

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Description An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and energies, surface energies and reconstructions, thermal expansion, melting temperature, and other properties. The proposed potential is compared with three other potentials from the literature. The potentials demonstrate reasonable agreement with first-principles binding energies of small Si clusters as well as single-layer and bilayer silicenes. The four potentials are used to evaluate the thermal stability of free-standing silicenes in the form of nanoribbons, nanoflakes, and nanotubes. While single-layer silicene is found to be mechanically stable at zero Kelvin, it is predicted to become unstable and collapse at room temperature. By contrast, the bilayer silicene demonstrates a larger bending rigidity and remains stable at and even above room temperature. The results suggest that bilayer silicene might exist in a free-standing form at ambient conditions.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 12-Dec-2018
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Developer Ganga P. Purja Pun
Yuri Mishin
Published on KIM 2019
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Pun GPP, Mishin Y. Optimized interatomic potential for silicon and its application to thermal stability of silicene. Physical Review B [Internet]. 2017Jun;95(22):224103. Available from: https://link.aps.org/doi/10.1103/PhysRevB.95.224103 doi:10.1103/PhysRevB.95.224103 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Pun GPP, Mishin Y. LAMMPS Modified Tersoff potential for Si developed by Purja Pun and Mishin (2017) v000. OpenKIM; 2019. doi:10.25950/63c34eb9

[3] 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

[4] 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.
SM_184524061456_000
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.
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000
DOI 10.25950/63c34eb9
https://doi.org/10.25950/63c34eb9
https://commons.datacite.org/doi.org/10.25950/63c34eb9
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type tersoff
Simulator Potential tersoff/mod/c
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
N/A vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Si


Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


Cubic Crystal Basic Properties Table

Species: Si





Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Si v004 view 1969
Cohesive energy versus lattice constant curve for diamond Si v004 view 1988
Cohesive energy versus lattice constant curve for fcc Si v004 view 1750
Cohesive energy versus lattice constant curve for sc Si v004 view 1770


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Si at zero temperature v006 view 2111
Elastic constants for diamond Si at zero temperature v001 view 14939
Elastic constants for fcc Si at zero temperature v006 view 9021
Elastic constants for sc Si at zero temperature v006 view 2463


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Si at zero temperature view 2952


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3379034
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 72884
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 119339
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 239782
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 73179
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 471098
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 265623
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 48442
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 58381
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 144370
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 59706
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 161891
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 232862
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 94750
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 65291960
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 68835
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 414263
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 118971
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 56688
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 54037
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 391146


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Si v007 view 6462
Equilibrium zero-temperature lattice constant for diamond Si v007 view 8701
Equilibrium zero-temperature lattice constant for fcc Si v007 view 6526
Equilibrium zero-temperature lattice constant for sc Si v007 view 5662


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si view 11551


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 968514


Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1887
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2175


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si view 1881666


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si view 5622103


CohesiveEnergyVsLatticeConstant__TD_554653289799_002
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Silicon other view

ElasticConstantsCubic__TD_011862047401_004
Test Error Categories Link to Error page
Elastic constants for fcc Si at zero temperature other view

EquilibriumCrystalStructure__TD_457028483760_000

LammpsExample2__TD_887699523131_002
Test Error Categories Link to Error page
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon mismatch view

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp Si v005 other view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for diamond Si mismatch view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for diamond Si mismatch view

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