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Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000

Interatomic potential for Oxygen (O), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS Vashishta potential for the Si-O system developed by Vashishta et al. (1990) v000
Citations

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description In the LAMMPS file, this note is provided: These parameters, some inferred indirectly, give a good match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.

The abstract of the paper is:
An interaction potential consisting of two-body and three-body covalent interactions is proposed for SiO2. The interaction potential is used in molecular-dynamics studies of structural and dynamical correlations of crystalline, molten, and vitreous states under various conditions of densities and temperatures. The two-body contribution to the interaction potential consists of steric repulsion due to atomic sizes, Coulomb interactions resulting from charge transfer, and charge-dipole interaction to include the effects of large electronic polarizability of anions. The three-body covalent contributions include O-Si-O and Si-O-Si interactions which are angle dependent and functions of Si-O distance. In lattice-structure calculations with the total potential function, α-cristobalite and α-quartz are found to have the lowest and almost degenerate energies, in agreement with experiments. The energies for β-cristobalite, β-quartz, and keatite are found to be higher than those for α-cristobalite and α-quartz. Molecular-dynamics calculations with this potential function correctly describe the short- and intermediate-range order in molten and vitreous states.
Species
The supported atomic species.
O, 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 22-Sep-2017
Contributor Ronald E. Miller
Maintainer Ronald E. Miller
Developer José P. Rino
Priya Vashishta
Rajiv K. Kalia
Ingvar Ebbsjö
Published on KIM 2019
How to Cite

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

[1] Vashishta P, Kalia RK, Rino JP, Ebbsjö I. Interaction potential for SiO2: A molecular-dynamics study of structural correlations. Physical Review B [Internet]. 1990Jun;41(17):12197–209. Available from: https://doi.org/10.1103/physrevb.41.12197 doi:10.1103/physrevb.41.12197 — (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] Rino JP, Vashishta P, Kalia RK, Ebbsjö I. LAMMPS Vashishta potential for the Si-O system developed by Vashishta et al. (1990) v000. OpenKIM; 2019. doi:10.25950/c958fbaf

[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_887826436433_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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
DOI 10.25950/c958fbaf
https://doi.org/10.25950/c958fbaf
https://commons.datacite.org/doi.org/10.25950/c958fbaf
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type vashishta
Simulator Potential vashishta
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
F 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.

(No matching species)

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
Species: O


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.

(No matching species)

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
Species: O


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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: O

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 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 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 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 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 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 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 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 2623
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 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 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 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 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 2783
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 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 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 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 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 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 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 2527
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 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 2815
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 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 2815
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 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 2495
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 2687
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 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 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 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 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 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 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 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 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 2271
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 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 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 1983
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 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 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 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 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 2527
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 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 2271
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 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 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 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 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 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 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 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 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 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 2847
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 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 2719
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 2591
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 2303
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 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 2303
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 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 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 1887
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 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 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 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 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 2655
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 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 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 2303
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 2655
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 2239
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 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 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 2175
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 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 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 2687
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 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 2271
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 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 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 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 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 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 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 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 2399
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 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 2623
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 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 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 2047
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 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 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 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 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 2303
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 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 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 2911
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 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 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 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 2239
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 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 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 2431
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 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 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 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 2687
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 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 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 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 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 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 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 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 2175
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 2527
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 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 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 2111
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 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 2527
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 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 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 2559
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 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 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 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 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 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 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 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 2207
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 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 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 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 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 2495
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 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 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 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 2175
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 2303
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 2175
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 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 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 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 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 2175
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 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 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 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 2111
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 2911
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 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 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 2559
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 2783
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 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 2783
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 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 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 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 2303
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 2079
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 2079
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 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 2783
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 2175
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 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 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 2303
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 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 2463
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 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 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 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 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 2079
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 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 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 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 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 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 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 2751
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 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 2367
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 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 2367
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 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 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 2495
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 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 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 2399
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 2303
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 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 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 2847
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 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 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 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 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 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 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 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 2687
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 2175
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 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 2495
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 2527
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 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 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 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 2655
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 2687
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 2527
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 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 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 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 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 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 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 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 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 2655
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 2687
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 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 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 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 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 2111
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 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 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 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 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 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 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 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 2399
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 2815
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 2271
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 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 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 2783
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 2303
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 2495
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 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 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 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 2207
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 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 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 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 2463
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 2655
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 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 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 2559
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 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 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 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 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 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 2655
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 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 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 2847
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 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 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 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 2207
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 2111
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 2239
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 2623
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 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 2815
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 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 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 2047
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 2399
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 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 2079
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 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 2655
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 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 2623
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 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 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 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 2399
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 2495
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 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 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 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 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 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 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 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 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

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 Oxygen view 322
Cohesive energy versus lattice constant curve for bcc Silicon view 484
Cohesive energy versus lattice constant curve for fcc Oxygen view 419
Cohesive energy versus lattice constant curve for fcc Silicon view 451
Cohesive energy versus lattice constant curve for sc Oxygen view 258
Cohesive energy versus lattice constant curve for sc Silicon view 451


Elastic constants for cubic crystals at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 O at zero temperature view 1838
Elastic constants for bcc Si at zero temperature view 2031
Elastic constants for fcc O at zero temperature view 2418
Elastic constants for fcc Si at zero temperature view 1548
Elastic constants for sc O at zero temperature view 1483
Elastic constants for sc Si at zero temperature view 1709


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v000 view 242359
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 view 479638
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 view 318073


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 OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 view 162922
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v001 view 136086
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 view 338065
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 view 889338
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 128173
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 view 5962390
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 view 186775
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 view 12849352
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 view 861360
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 view 987908
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v001 view 679987
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 view 410066
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 view 328127
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 view 1976121
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 view 4643687
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 99461
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 view 1694302
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 view 116468
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 view 182652
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 369575
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 view 1145240
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v001 view 74737
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 view 66111
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 view 73105
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 view 79224
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 view 112860
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 view 114406
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 view 591982
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 view 492300
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 view 120197
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 view 584580
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 view 97982
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 view 106602
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 view 457836
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 view 114385
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 view 118603
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 view 112252
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 view 310752
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 view 327243
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 view 1385499
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 view 433404
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 view 5325044
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 view 2825997
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 view 101891
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v001 view 121668
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 view 221930
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 view 239290
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 view 413158
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 view 654633
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 view 14778874
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v001 view 800991
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v001 view 989901
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 view 677118
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v001 view 81498
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 view 88124
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 view 105779
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v001 view 73621
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 view 215414
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 view 1117117
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 view 820721
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 view 1752021
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 view 589406
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 view 786060
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 view 311820
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 view 445184
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 view 196110
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 view 223475
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 view 623714
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 view 167634
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 view 710073
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 view 2677945
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 view 2792109
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 view 2321768
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 view 830881
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 view 116320
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v001 view 113944
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v001 view 77091
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 view 231610
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 view 164038
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 view 90111
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 view 111002
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 view 178898
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 view 226236
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v001 view 1281365
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v001 view 68190
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v001 view 221450
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 view 94671
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 view 416839
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 view 183385
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 view 329967
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 view 228076
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 view 239561
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 view 995496
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 view 1804807
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 view 67363
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 view 87242
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 view 84888
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 view 131707
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 view 238530
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 view 294533
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 view 199512
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v001 view 61717
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 view 511957
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 view 129612
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 view 309098
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 view 167349
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 view 346605
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 76050
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 view 384005
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 61573609
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 117940
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 310090
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 456521
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 9272649
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 3336187
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 51534
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 81351
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 3061950
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 93498
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 63903
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 9196378
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 6534261
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 288666
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 26482251
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 view 308249
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 189867
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 view 156591
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 264960
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 15726664
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 305525
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 1000576
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 82455
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 109768
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 20030518


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9

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 O view 1419
Equilibrium zero-temperature lattice constant for bcc Si view 967
Equilibrium zero-temperature lattice constant for fcc O view 871
Equilibrium zero-temperature lattice constant for fcc Si view 1451
Equilibrium zero-temperature lattice constant for sc O view 1161
Equilibrium zero-temperature lattice constant for sc Si view 871


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 2335
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 2239
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 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
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 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1983
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 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 2463
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 2239
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 2431
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 2559
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 2303
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 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 2271
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 2591
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 2367
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 2463
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 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 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 2271
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 2431
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 2623
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 2431
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 2527
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 2719
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 2527
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 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 2431
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 2655
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 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
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 2335
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 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 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 2591
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 2527
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 2623
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 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 2271
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 2879
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 2719
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 2463
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 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 2527
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 2559
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 3135
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 2783
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 2495
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 2207
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 2623
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 2335
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 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2143
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 2719
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 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2175
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 2591
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 2207
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 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2847
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 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
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 2655
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 2655
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 2623
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 2719
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 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
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 2687
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 2015
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 2207
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 2527
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 2591
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 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2143
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 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
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 2623
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 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2111
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 2239
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 2879
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 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2143
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 2207
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 2463
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 2559
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 2623
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 2623
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 2399
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 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2527
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 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2399
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 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 2367
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 2623
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 2687
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 2687
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 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 2655
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 2367
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 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
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 2591
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 2879
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 2559
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 2655
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 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2271


EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 other view

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

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

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