MEAM potential for Si-C developed by Wagner (2007) v002

Gregory J. Wagner

doi:10.25950/e894472a

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MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002

Interatomic potential for Carbon (C), Silicon (Si).
Use this Potential

Title A single sentence description.	MEAM potential for Si-C developed by Wagner (2007) v002
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.	Unpublished MEAM potential for Si-C contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.
Species The supported atomic species.	C, Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	LAMMPS package 22-Sep-2017
Content Other Locations	https://openkim.org/id/Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000

Contributor	Yaser Afshar
Maintainer	Yaser Afshar
Developer	Gregory J. Wagner
Published on KIM	2023
How to Cite	This Model is archived in OpenKIM [1-4]. [1] Wagner GJ. MEAM potential for Si-C developed by Wagner (2007) v002. OpenKIM; 2023. doi:10.25950/e894472a [2] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_430846853065_002
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.	MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
DOI	10.25950/e894472a https://doi.org/10.25950/e894472a https://commons.datacite.org/doi.org/10.25950/e894472a
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 MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.82517e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	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 No memory leak detected.	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 All threads give identical results for tested case. Model appears to be thread-safe.	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
F Unit conversion failed	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

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: C

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: C

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: C

Species: Si

Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: C

Species: Si

FCC Lattice Constant

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

Species: Si

Species: C

FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: Si

Species: C

Cubic Crystal Basic Properties Table

Species: C

Species: Si

Tests

ClusterEnergyAndForces__TD_000043093022_003

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	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	6037
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5963
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	3166
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	3770
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	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4344
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	4638
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	6920
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	4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8245
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	3591
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	3889
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	4417
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	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12000
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	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12074
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	3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8393
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	3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9571
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	6037
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5742
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3313
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	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
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	1988
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	6626
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	5742
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	2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2724
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	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12221
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	2650
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	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10749
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	3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4712
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	4049
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	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8982
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	4196
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	2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6699
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9129
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8834
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5080
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	3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10749
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3460
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	2429
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	7068
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5742
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	3799
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	3829
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	3879
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	3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8834
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	11043
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	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7804
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5816
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	3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5448
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	3690
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	5742
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	2577
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	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5742
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4933
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	1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6773
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	8025
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	3779
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	3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4123
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	2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10307
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5301
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5448
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	3770
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	2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3976
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	6405
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	3889
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	3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4859
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	4785
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
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	3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7951
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	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4417
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	3600
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	8982
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2503
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	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8172
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	5301
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10086
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3828
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10380
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3681
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	3018
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	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2135
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	3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1914
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	3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5301
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2209
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	9276
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12515
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	7951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
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	4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4417
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	5080
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	11632
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6847
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	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4049
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	5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	3710
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	2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4123
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	1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2798
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	9939
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	3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3460
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	4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1988
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	3640
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	2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3239
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	3710
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	3710
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	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4933
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4270
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	3899
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	3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6331
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	3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7657
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	3809
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	5080
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7288
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	1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
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	4712
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3976
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	8982
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	2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6331
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2356
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	5448
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9939
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	5080
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	3680
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	3809
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	4344
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	3809
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	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	11190
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3919
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	3690
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	2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2577
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	3092
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	12736
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	3700
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	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6258
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	7362
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	5227
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	3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	11927
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	3799
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	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8834
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
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	5669
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3239
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	4270
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	4049
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	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5816
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	3809
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	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3092
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	3690
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	3700
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	3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5522
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3018
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	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4933
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8540
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	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5153
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	3591
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	2503
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	2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3902
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	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5301
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	3166
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	3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5080
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	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5006
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	3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9865
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4123
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	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
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	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2209
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	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10675
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5522
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	3760
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	11411
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	2209
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	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6920
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6626
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	3829
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	6479
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	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8761
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5301
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	3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2724
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	3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6626
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10749
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3534
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	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5153
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	6699
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	3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5742
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	10086
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	7951
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2724
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	2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
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	7583
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	12295
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4344
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5890
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4785
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4564
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	11632
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	9350
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	12736
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10749
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	5374
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	9644
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2945
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	5742
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	3819
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	3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2061
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	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6773
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	3700
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	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3607
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	3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5595
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3166
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	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5448
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3313
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	6920
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3239
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	4859
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	12442
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3018
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	3571
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	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9129
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10086
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7657
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9276
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3387
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	5963
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	5448
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10969
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9939
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2429
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	4638
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	3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4008
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	3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
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	3819
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	2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12736
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	3828
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	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3607
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	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5153
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6994
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
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	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6626
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7583
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	2356
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	3819
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	3959
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	3591
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	3869
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	3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2429
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	4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8982
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	3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12000
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2429
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	2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2871
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	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3607
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	3092
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	2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10233
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	8834
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7657
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4049
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7436
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3681
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	4049
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	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6037
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	7583
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5448
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	5301
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	9571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4785
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	5595
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	4712
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12442
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	10233
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	3166
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	4123
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	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	6184
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3166
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	2798
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	3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	11043
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	12221
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4344
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	3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3755
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	3640
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	11779
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	7583
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3092

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

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	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 C v004	view	3313
Cohesive energy versus lattice constant curve for bcc Si v004	view	3720
Cohesive energy versus lattice constant curve for diamond C v004	view	3521
Cohesive energy versus lattice constant curve for diamond Si v004	view	3859
Cohesive energy versus lattice constant curve for fcc C v004	view	3441
Cohesive energy versus lattice constant curve for fcc Si v004	view	3313
Cohesive energy versus lattice constant curve for sc C v004	view	3239
Cohesive energy versus lattice constant curve for sc Si v004	view	3571

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

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 CSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000		view	183168

ElasticConstantsCubic__TD_011862047401_006

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	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 C at zero temperature v006	view	27829
Elastic constants for bcc Si at zero temperature v006	view	30017
Elastic constants for diamond C at zero temperature v001	view	51232
Elastic constants for diamond Si at zero temperature v001	view	23485
Elastic constants for fcc C at zero temperature v006	view	15138
Elastic constants for fcc Si at zero temperature v006	view	26446
Elastic constants for sc C at zero temperature v006	view	11264
Elastic constants for sc Si at zero temperature v006	view	13338

EquilibriumCrystalStructure__TD_457028483760_002

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

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

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	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 CSi in AFLOW crystal prototype A2B_cP12_205_c_a v002	view	108958
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002	view	45570
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002	view	3649000
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002	view	213632
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002	view	19272669
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002	view	77007
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002	view	135069
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002	view	125287
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002	view	238310
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002	view	69084
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002	view	85547
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002	view	88284
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002	view	454975
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002	view	108811
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002	view	64284
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002	view	134063
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002	view	226392
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002	view	66411
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002	view	55899
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002	view	73179
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002	view	54562
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002	view	101964
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002	view	79731
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002	view	96122
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002	view	54623
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002	view	82087
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002	view	53469
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002	view	91201
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002	view	165204
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002	view	80688
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	61399
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	86340
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	48790
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	90332
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	4842904
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002	view	372702
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002	view	96737
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002	view	90332
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002	view	82816
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002	view	70239
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002	view	230645
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002	view	94543
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002	view	1577614
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002	view	54806
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002	view	53104
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002	view	81940
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002	view	81792
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002	view	151961
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v002	view	104811
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v002	view	109179
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v002	view	64041
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v002	view	61489
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v002	view	87461
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v002	view	104394
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002	view	127961
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v002	view	77007
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v002	view	216371
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v002	view	99039
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002	view	121034
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v002	view	62644
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002	view	212542
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v002	view	70160
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v002	view	64102
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v002	view	154309
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v002	view	108885
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v002	view	198849
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v002	view	170137

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS

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 and equilibrium lattice constant of graphene v002		view	1591

LatticeConstantCubicEnergy__TD_475411767977_007

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	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 C v007	view	8444
Equilibrium zero-temperature lattice constant for bcc Si v007	view	8703
Equilibrium zero-temperature lattice constant for diamond C v007	view	23264
Equilibrium zero-temperature lattice constant for diamond Si v007	view	9865
Equilibrium zero-temperature lattice constant for fcc C v007	view	8822
Equilibrium zero-temperature lattice constant for fcc Si v007	view	7583
Equilibrium zero-temperature lattice constant for sc C v007	view	8822
Equilibrium zero-temperature lattice constant for sc Si v007	view	10969

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005		view	49326
Equilibrium lattice constants for hcp Si v005		view	47706

LinearThermalExpansionCoeffCubic__TD_522633393614_002

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 C at 293.15 K under a pressure of 0 MPa v002		view	6823105
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002		view	1600951

TriclinicPBCEnergyAndForces__TD_892847239811_003

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	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	6994
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	5595
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 bcc structure v003	view	12074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	6552
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	7657
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	9644
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3387
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	4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	7215
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3700
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	3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	4933
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1914
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	5006
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	8540
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	3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	8761
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	7951
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	11853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3740
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	5522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	6994
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2209
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	3581
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 bcc structure v003	view	3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	12074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3681
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	5227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3755
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	3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	7657
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	2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	11043
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	3976
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	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	5669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3313
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	3859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	10012
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3720
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	3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3740
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	9055
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	12147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	5963
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	2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	4638
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	3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4049
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	4196
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	3976
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3607
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	6111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	5227
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	3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	7215
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2650
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	3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4270
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	8687
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	2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2650
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	3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2282
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	5963
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3239
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	11927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	7436
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3607
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	3511
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	3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3730
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	2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	9865
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	10675
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	3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2356
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	3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3460
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	11485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2061
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	3541
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	3710
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	6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3889
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	3660
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	3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	11706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	9792
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	4933
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	9497
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	3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3849
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	4049
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2356
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	3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	6037
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	5742
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	11117
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	11927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2135
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	2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	5227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	4417
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	7657
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	7657
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	5595
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	5595
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	7141
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	6037
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	11927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3581
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3828
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	11632
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	12000
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2650

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si		view	216076

VacancyFormationMigration__TD_554849987965_001

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

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si		view	4156613

Errors

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp C at zero temperature v004	other	view
Elastic constants for hcp Si at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002	other	view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v001	other	view

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MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002

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Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

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