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Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
Tersoff T3 potential for silicon developed by Tersoff (1988) v004
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.
Tersoff's T3 silicon potential (PRB 38, 1988). An alternative parametrization is given for a previous empirical interatomic potential for silicon. The new potential is designed to more accurately reproduce the elastic properties of silicon, which were poorly described in the earlier potential. The properties of liquid Si are also improved, but energies of surfaces are less accurate. Detailed tests of the new potential are described.
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 Tobias Brink
Maintainer Tobias Brink
Implementer Tobias Brink
Developer Jerry Tersoff
Published on KIM 2021
How to Cite

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

[1] Tersoff J. Empirical interatomic potential for silicon with improved elastic properties. Physical Review B [Internet]. 1988Nov;38(14):9902–5. Available from: https://link.aps.org/doi/10.1103/PhysRevB.38.9902 doi:10.1103/PhysRevB.38.9902 — (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] Brink T, Tersoff J. Tersoff T3 potential for silicon developed by Tersoff (1988) v004. OpenKIM; 2021. doi:10.25950/d6e8a23e

[3] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[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_186459956893_004
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.
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004
DOI 10.25950/d6e8a23e
https://doi.org/10.25950/d6e8a23e
https://commons.datacite.org/doi.org/10.25950/d6e8a23e
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 Tersoff_LAMMPS__MD_077075034781_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff
Previous Version Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_003

(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
N/A 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 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3272
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3322
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3322
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3322
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3332
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3193
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3332
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3372
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2775
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3372
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2835
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2636
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2636
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2556
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2874
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3372
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3332
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2845
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3213
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3223
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3213
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2974
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3342
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3272
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3223
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3213
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3372
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3043
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2835
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3372
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2964
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2636
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2636
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2536
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3163
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3123
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528


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 2367
Cohesive energy versus lattice constant curve for diamond Si v004 view 2298
Cohesive energy versus lattice constant curve for fcc Si v004 view 2248
Cohesive energy versus lattice constant curve for sc Si v004 view 2209


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 5069
Elastic constants for diamond Si at zero temperature v001 view 27431
Elastic constants for fcc Si at zero temperature v006 view 12293
Elastic constants for sc Si at zero temperature v006 view 11020


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 2117473
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 54806
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 121474
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 246555
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 57297
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 385330
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 248543
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 44416
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 65669
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 157033
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 44355
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 91505
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 129540
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002 view 70749
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 1524533
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 74578
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 190847
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 130161
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 66185
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 72001
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 136588


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 8643
Equilibrium zero-temperature lattice constant for diamond Si v007 view 5080
Equilibrium zero-temperature lattice constant for fcc Si v007 view 3392
Equilibrium zero-temperature lattice constant for sc Si v007 view 8275


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 1674940


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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3421
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3421
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3352
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2894
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1267
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3521
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3382
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3352
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3521
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3302
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2944
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3252
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3332
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3292
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3959
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3581
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3402
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2924
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3382
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3272
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3292
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3352
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3511
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3392
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3073
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3402
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3421
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1267
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3382
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3740
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1454


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 203487





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