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Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004

Interatomic potential for Germanium (Ge), Silicon (Si).
Use this Potential

Title
A single sentence description.
Tersoff-style three-body potential for SiGe developed by Tersoff (1989) v004
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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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 silicon germanium potential (PRB 39, 1989). A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
Species
The supported atomic species.
Ge, 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 [1-2] is archived in OpenKIM [3-6].

[1] Tersoff J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B [Internet]. 1989Mar;39(8):5566–8. Available from: https://link.aps.org/doi/10.1103/PhysRevB.39.5566 doi:10.1103/PhysRevB.39.5566 — (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] Tersoff J. Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B [Internet]. 1990Feb;41(5):3248–. Available from: https://link.aps.org/doi/10.1103/PhysRevB.41.3248.2 doi:10.1103/PhysRevB.41.3248.2

[3] Brink T, Tersoff J. Tersoff-style three-body potential for SiGe developed by Tersoff (1989) v004. OpenKIM; 2021. doi:10.25950/bb98ea62

[4] 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

[5] 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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_350526375143_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_1989_SiGe__MO_350526375143_004
DOI 10.25950/bb98ea62
https://doi.org/10.25950/bb98ea62
https://commons.datacite.org/doi.org/10.25950/bb98ea62
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_1989_SiGe__MO_350526375143_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
B 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: Ge
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: Ge
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
Species: Ge


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: Ge
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: Ge
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: Ge
Species: Si


Cubic Crystal Basic Properties Table

Species: Ge

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 3680
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 1640
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 3551
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 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2387
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 2636
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 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 3362
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 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 3551
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 3799
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 3789
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 3819
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 3441
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 1677
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 1454
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 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 3620
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 3531
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
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 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 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 2855
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 1379
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 3024
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 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 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2745
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 1454
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 1379
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 3600
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 3670
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 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 3402
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 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 3372
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 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 3779
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 3561
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 3839
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 3640
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 3352
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 3411
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 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 3571
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 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 1416
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 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 3600
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 3431
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 3471
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 1454
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 3779
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 3859
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 3561
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 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 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 3799
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 3332
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 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3809
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 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 3471
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 3203
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 1565
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 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 1267
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 3680
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 3581
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 3660
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 3471
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 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 1454
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 3551
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 1379
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 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2526
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 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2606
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 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 3809
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 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 3342
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 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 1565
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 3929
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 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 3640
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 3680
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 3511
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 3561
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 1603
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 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 1528
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 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 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 3610
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 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 3591
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 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 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2934
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 3193
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 3839
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 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 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 3113
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 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 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 3302
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 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 3461
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 3581
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 3431
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 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 1528
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 1565
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 3491
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 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 1454
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 1305
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 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3421
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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 1454
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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 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 3610
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 1342
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 3730
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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
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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 1528
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 2656
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
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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 3680
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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 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 3630
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 3710
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 3610
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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 3869
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 3481
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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 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 3531
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 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2984
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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 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 3730
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 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 3511
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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 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 3760
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 3591
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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 3362
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 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 3591
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 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 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 3461
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 3491
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 3551
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 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 1491
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 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 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 3372
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 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 3183
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 1677
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 3392
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 1491
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 3571
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 3501
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 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 1565
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 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 3461
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 1342
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 3620
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 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 3322
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 2656
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 3720
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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 1565
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 1416
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 1454
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 1565
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 1454
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 3133
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 3511
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 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 3332
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 3491
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 3789
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 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 3630
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 1640
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 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 3491
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 3521
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 1677
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 3690
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 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 3770
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 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 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 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 1565
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 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 1603
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 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 2934
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 3133
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
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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 1603
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 1491
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 3531
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 1603
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 3521
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 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 3501
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 3591
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 3581
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 1565
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 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 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 3799
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 1454
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 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 3581
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 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 3610
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 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 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 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 3620
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 1454
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 1565
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 1640
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 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 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 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 1603
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 3392
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 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 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 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 3421
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 3670
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 3770
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 3730
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 3113
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 3362
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 3779
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 3630
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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 1677
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 3779
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 3998
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 1454
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 3441
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 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 3491
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 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 3819
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 1379
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 3491
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 1454
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 3571
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 2924
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 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 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 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3242
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 3411
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 3670
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 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 2795
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 3571
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 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 3183
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 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 1640
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 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 3591
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 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 1603
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 3680
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 3600
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 3073
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 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 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 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 3680
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


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 Ge v004 view 2307
Cohesive energy versus lattice constant curve for bcc Si v004 view 2467
Cohesive energy versus lattice constant curve for diamond Ge v004 view 2755
Cohesive energy versus lattice constant curve for diamond Si v004 view 2503
Cohesive energy versus lattice constant curve for fcc Ge v004 view 2577
Cohesive energy versus lattice constant curve for fcc Si v004 view 2503
Cohesive energy versus lattice constant curve for sc Ge v004 view 2282
Cohesive energy versus lattice constant curve for sc Si v004 view 2356


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 Ge at zero temperature v006 view 12174
Elastic constants for bcc Si at zero temperature v006 view 19892
Elastic constants for diamond Ge at zero temperature v001 view 16511
Elastic constants for diamond Si at zero temperature v001 view 14253
Elastic constants for fcc Ge at zero temperature v006 view 10622
Elastic constants for fcc Si at zero temperature v006 view 23204
Elastic constants for sc Ge at zero temperature v006 view 10055
Elastic constants for sc Si at zero temperature v006 view 4808


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF136_227_aeg v001 view 8919713
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3304530
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a v001 view 69424
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 64271
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF8_227_a v001 view 126922
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 120075
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 231168
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cI16_206_c v001 view 78921
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 70308
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cI2_229_a v001 view 60811
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 438925
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 215929
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 52344
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP2_194_c v001 view 62872
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 47632
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 132959
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP4_194_f v001 view 54774
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 54553
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 152836
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 159536
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP8_194_ef v001 view 60074
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf v001 view 64344
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 73473
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 967079
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 70749
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 274678
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 120885
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_tI4_141_a v001 view 57571
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 53596
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 63461
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 387170
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_tP12_96_ab v001 view 67584


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 Ge v007 view 3094
Equilibrium zero-temperature lattice constant for bcc Si v007 view 3541
Equilibrium zero-temperature lattice constant for diamond Ge v007 view 18700
Equilibrium zero-temperature lattice constant for diamond Si v007 view 7068
Equilibrium zero-temperature lattice constant for fcc Ge v007 view 9071
Equilibrium zero-temperature lattice constant for fcc Si v007 view 9130
Equilibrium zero-temperature lattice constant for sc Ge v007 view 8355
Equilibrium zero-temperature lattice constant for sc Si v007 view 8325


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 Ge at 293.15 K under a pressure of 0 MPa v002 view 1119989
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 1048414


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 1528
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 1379
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 3630
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 2606
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 2725
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3650
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 3770
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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3252
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3690
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 1491
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 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 1491
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 3411
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 1491
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 3232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2964
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 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3561
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 1454
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 1416
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 3561
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 3551
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 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3640
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 3262
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 1454
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 3521
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 3660
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 3760
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 3421
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3501
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 1454
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 2785
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 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3063
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 3640
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 3173
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3581
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 1491
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 3680
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 3640
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 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 3581
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 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3740
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 3650
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 1305
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 3242
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 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 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 3600
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 2904
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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3093
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 3541
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 3670
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 1640
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 3421
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 3043
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3610
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 3262
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3839
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 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3123
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 3014
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 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
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 3581
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3521
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 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3481
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 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 1491
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 3680
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 1416
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 1379
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 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1677
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 3302
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 3461
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 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 3600
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 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3521
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 1379
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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3431
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 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3610
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 3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
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 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1565
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 random structure v003 view 3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3223
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1565
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 3431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
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 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
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 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 3600
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 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2904
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1454
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 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3441
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 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3292
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 3531
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 3610


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 Ge view 203487
Monovacancy formation energy and relaxation volume for diamond Si view 203634





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