MEAM Potential for the Si-C system developed by Kang et al. (2014) v001

Kyung-Han Kang; Taihee Eun; Myong-Chul Jun; Byeong-Joo Lee

doi:10.25950/f22acc4e

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MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001

There is a newer version of this item. See MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002

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

Title A single sentence description.	MEAM Potential for the Si-C system developed by Kang et al. (2014) v001
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	A semi-empirical interatomic potential of the Si-C system is developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions.
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	http://cmse.postech.ac.kr/home_2nnmeam

Contributor	Hyo-Sun Jang
Maintainer	Hyo-Sun Jang
Developer	Kyung-Han Kang Taihee Eun Myong-Chul Jun Byeong-Joo Lee
Published on KIM	2021
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_477506997611_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001
DOI	10.25950/f22acc4e https://doi.org/10.25950/f22acc4e https://commons.datacite.org/doi.org/10.25950/f22acc4e
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_001
Driver	MEAM_LAMMPS__MD_249792265679_001
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000

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 4.51647e-09 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
P Unit conversion successful	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: Si

Species: C

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: C

Species: Si

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	1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2385
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	3571
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	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
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	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3561
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	1826
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	2795
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	2460
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	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3056
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	2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	2050
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	1603
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	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3670
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	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2684
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	3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
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	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3131
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	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2013
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	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	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2385
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	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
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	2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2162
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	3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3471
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	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3392
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	3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
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	3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2311
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	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
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	3620
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	2833
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	3168
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	1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3441
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	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
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	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3720
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	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2833
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	2982
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	2274
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	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
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	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
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	3521
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	2050
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	2162
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	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2385
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	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3720
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	3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3889
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	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2199
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	2684
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	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
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	3501
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	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3600
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
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	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
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	3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2013
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	3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3809
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	3949
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	1677
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	1938
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	3859
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	3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
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	3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3750
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	2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2274
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	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
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	1864
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3630
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
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	3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2944
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	2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
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	3640
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	3670
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	1864
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	3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
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	2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1938
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	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3019
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3322
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3362
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2087
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	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3829
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	2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2721
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	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2534
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	3521
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	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3461
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	2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
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	3205
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2348
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	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
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	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2609
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	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2646
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	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3690
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	1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3650
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	2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1715
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	3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
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	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3551
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	1864
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	3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2982
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2833
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	3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2274
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	3670
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	3620
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	2870
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	3650
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	3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
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	3610
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	3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3168
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	3571
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	3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3280
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3591
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	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3799
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	3342
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3581
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	3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
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	3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
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	3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
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	3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
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	3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3421
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1789
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	3561
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	3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3352

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	3809
Cohesive energy versus lattice constant curve for bcc Si v004	view	3819
Cohesive energy versus lattice constant curve for diamond C v004	view	4491
Cohesive energy versus lattice constant curve for diamond Si v004	view	3600
Cohesive energy versus lattice constant curve for fcc C v004	view	4196
Cohesive energy versus lattice constant curve for fcc Si v004	view	4344
Cohesive energy versus lattice constant curve for sc C v004	view	3640
Cohesive energy versus lattice constant curve for sc Si v004	view	3650

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	17505
Elastic constants for bcc Si at zero temperature v006	view	42043
Elastic constants for diamond C at zero temperature v001	view	29929
Elastic constants for diamond Si at zero temperature v001	view	19493
Elastic constants for fcc C at zero temperature v006	view	8983
Elastic constants for fcc Si at zero temperature v006	view	25047
Elastic constants for sc C at zero temperature v006	view	17276
Elastic constants for sc Si at zero temperature v006	view	8610

EquilibriumCrystalStructure__TD_457028483760_000

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

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

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

Test	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 v000	view	101007
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v000	view	64072
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v000	view	3985372
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v000	view	241181
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v000	view	16055674
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v000	view	79510
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000	view	116247
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v000	view	126701
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v000	view	256567
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v000	view	97179
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v000	view	80099
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000	view	108590
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v000	view	529699
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v000	view	101891
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v000	view	65743
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v000	view	119083
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000	view	310852
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000	view	81277
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v000	view	80394
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000	view	116299
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000	view	72590
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000	view	83338
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000	view	61473
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v000	view	149450
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000	view	46455
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000	view	74872
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v000	view	86928
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v000	view	274221
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000	view	204812
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000	view	97694
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000	view	167411
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000	view	52982
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000	view	77302
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v000	view	75608
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v000	view	202824
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000	view	90700
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000	view	61252
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v000	view	60001
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000	view	484748
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000	view	128615
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v000	view	3081239
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000	view	70749
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v000	view	61179
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000	view	63534
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v000	view	59927
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v000	view	383268
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v000	view	111977
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v000	view	93403
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v000	view	79528
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v000	view	76853
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v000	view	75430
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v000	view	146455
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v000	view	148198
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v000	view	242503
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v000	view	906548
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v000	view	464251
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v000	view	413894
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v000	view	51682
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v000	view	529744
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v000	view	51461
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v000	view	148419
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v000	view	69203
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v000	view	94602
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v000	view	161376
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v000	view	156370

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	676

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	9876
Equilibrium zero-temperature lattice constant for bcc Si v007	view	9797
Equilibrium zero-temperature lattice constant for diamond C v007	view	10543
Equilibrium zero-temperature lattice constant for diamond Si v007	view	10553
Equilibrium zero-temperature lattice constant for fcc C v007	view	9936
Equilibrium zero-temperature lattice constant for fcc Si v007	view	9817
Equilibrium zero-temperature lattice constant for sc C v007	view	4510
Equilibrium zero-temperature lattice constant for sc Si v007	view	10125

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	109878
Equilibrium lattice constants for hcp Si v005		view	138617

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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 v001		view	276112989
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v001		view	34250622

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	3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3680
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	2833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3332
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3402
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2348
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	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2721
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	1565
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	3779
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	3392
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3131
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1640
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	1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3421
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	1901
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	3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2609
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2907
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	1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3680
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	3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1752
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	3650
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	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2684
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	3362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3730
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	3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1454
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	1640
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	2907
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	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1826
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	3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2646
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	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1826
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	3531
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3630
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	2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3402
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1491
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	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3869
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	3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2684
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	3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3056
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	1864
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3019
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3551
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	1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3511
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3372
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3354
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3168
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3600

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 C in AFLOW crystal prototype A_hP8_194_ef v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v000	other	view

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SiC.meam
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

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MEAM_LAMMPS__MD_249792265679_001.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_001.zip	Zip	Windows archive

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MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001

Verification Check Dashboard

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

Tests

Errors

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