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SW_LeeHwang_2012GGA_Si__MO_040570764911_001

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
Stillinger-Weber potential for Si optimized for thermal conductivity due to Lee and Hwang (1985); GGA parameterization v001
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
A force-matching method is employed to optimize the parameters of the Stillinger–Weber (SW) interatomic potential for calculation of the lattice thermal conductivity of silicon. The parameter fitting is based on first-principles density functional calculations of the restoring forces for atomic displacements. The thermal conductivities of bulk crystalline Si at 300–500 K estimated using nonequilibrium molecular dynamics with the modified parameter set show excellent agreement with existing experimental data. The force-matching-based parameterization is shown to provide improved estimation of thermal conductivity, as compared to the original SW parameter set, through analysis of phonon density of states and phonon dispersion relations. Two parameterizations are provided in the paper. one fit to DFT/LDA and the other to DFT/GGA. This model is the GGA parameterization.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Implementer Ellad B. Tadmor
Developer Yongjin Lee
G.S. Hwang
Published on KIM 2021
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Lee Y, Hwang GS. Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon. Phys Rev B. 2012;85(12):125204. doi:10.1103/PhysRevB.85.125204 — (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] Tadmor EB, Lee Y, Hwang GS. Stillinger-Weber potential for Si optimized for thermal conductivity due to Lee and Hwang (1985); GGA parameterization v001. OpenKIM; 2021. doi:10.25950/d84bb56f

[3] Wen M, Afshar Y, Stillinger FH, Weber TA. Stillinger-Weber (SW) Model Driver v005. OpenKIM; 2021. doi:10.25950/934dca3e

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
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.

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Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_040570764911_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
SW_LeeHwang_2012GGA_Si__MO_040570764911_001
DOI 10.25950/d84bb56f
https://doi.org/10.25950/d84bb56f
https://commons.datacite.org/doi.org/10.25950/d84bb56f
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver SW__MD_335816936951_005
DriverSW__MD_335816936951_005
KIM API Version2.0
Potential Type sw
Previous Version SW_LeeHwang_2012GGA_Si__MO_040570764911_000

(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
P 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
P 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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; see full description.
Results Files


BCC Lattice Constant

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

Species: Si


Cohesive Energy Graph

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

Species: Si


Diamond Lattice Constant

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

Species: Si


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: Si


FCC Lattice Constant

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

Species: Si


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: Si


Cubic Crystal Basic Properties Table

Species: Si





Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1316
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1316
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 658
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1316
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1378
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1316
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1316
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 846
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1347
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1284
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 971
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1096
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1065
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 814
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1159
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 908


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Si v004 view 2218
Cohesive energy versus lattice constant curve for diamond Si v004 view 2307
Cohesive energy versus lattice constant curve for fcc Si v004 view 2208
Cohesive energy versus lattice constant curve for sc Si v004 view 2503


Elastic constants for cubic crystals at zero temperature and pressure v006

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

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Si at zero temperature v006 view 3164
Elastic constants for diamond Si at zero temperature v001 view 4292
Elastic constants for fcc Si at zero temperature v006 view 2882
Elastic constants for sc Si at zero temperature v006 view 2757


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 1767751
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 81351
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 120183
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 186959
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 102995
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 407031
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 271071
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 76344
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 61988
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 109003
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 51464
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 103292
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 269525
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 1196480
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 94529
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 330482
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 141130
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 54684
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 82529
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 149470


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Si v007 view 1566
Equilibrium zero-temperature lattice constant for diamond Si v007 view 2287
Equilibrium zero-temperature lattice constant for fcc Si v007 view 2287
Equilibrium zero-temperature lattice constant for sc Si v007 view 2036


Linear thermal expansion coefficient of cubic crystal structures v002

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

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 698879


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 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1190
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1190
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1284
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1316
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1190
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 846
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 814
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 846
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 846
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 846
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1284
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1190
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1222
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 814
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1316
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1378
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1190
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 908
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 814
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1347
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 971
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 814
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1065
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1002
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1159
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 846
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1096
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 877
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1034
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1002


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si view 85694


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si view 3986697





This Model requires a Model Driver. Archives for the Model Driver SW__MD_335816936951_005 appear below.


SW__MD_335816936951_005.txz Tar+XZ Linux and OS X archive
SW__MD_335816936951_005.zip Zip Windows archive
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