Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000

Interatomic potential for Cerium (Ce), Chlorine (Cl), Hydrogen (H), Oxygen (O), Silicon (Si), Sodium (Na).
Use this Potential

Title
A single sentence description.
LAMMPS ReaxFF potential for Ceria/Silica/Water/NaCl developed by Brugnoli et al. (2023) v000
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.

The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description This reaxff potential was developed with the aim to describe the chemical mechanical polishing of ceria on silica glass surfaces, including the presence of water or HCl/NaOH solutions.
Species
The supported atomic species.
Ce, Cl, H, Na, O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Luca Brugnoli
Maintainer Luca Brugnoli
Developer Luca Brugnoli
Katsuaki Miyatani
Masatoshi Akaji
Shingo Urata
Maria Cristina Menziani
Alfonso Pedone
Published on KIM 2023
How to Cite

This Simulator Model originally published in [1-2] is archived in OpenKIM [3-5].

[1] Brugnoli L, Menziani MC, Urata S, Pedone A. Development and Application of a ReaxFF Reactive Force Field for Cerium Oxide/Water Interfaces. The Journal of Physical Chemistry A [Internet]. 2021Jun [cited 2021Jun22]; Available from: https://doi.org/10.1021/acs.jpca.1c04078 doi:10.1021/acs.jpca.1c04078

[2] Brugnoli L, Miyatani K, Akaji M, Urata S, Pedone A. New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles. Langmuir [Internet]. 2023Apr [cited 2023May16];39(15):5527–41. Available from: https://doi.org/10.1021/acs.langmuir.3c00304 doi:10.1021/acs.langmuir.3c00304 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[3] Brugnoli L, Miyatani K, Akaji M, Urata S, Menziani MC, Pedone A. LAMMPS ReaxFF potential for Ceria/Silica/Water/NaCl developed by Brugnoli et al. (2023) v000. OpenKIM; 2023. doi:10.25950/89e866e6

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_282799919035_000
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.
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
DOI 10.25950/89e866e6
https://doi.org/10.25950/89e866e6
https://commons.datacite.org/doi.org/10.25950/89e866e6
KIM Item TypeSimulator Model
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reaxff
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
D vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
F 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
N/A 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


BCC Lattice Constant

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

Species: Na
Species: H
Species: Cl
Species: Ce
Species: O
Species: Si


Cohesive Energy Graph

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

Species: Na
Species: Si
Species: Ce
Species: Cl
Species: O


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: Cl
Species: Ce
Species: H
Species: O
Species: Na
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: Na
Species: O
Species: Cl
Species: H
Species: Ce
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: Na
Species: Cl
Species: Ce
Species: O
Species: H
Species: Si


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

Species: Ce


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: Ce
Species: O
Species: Cl
Species: Na
Species: Si
Species: H


Cubic Crystal Basic Properties Table

Species: Ce

Species: Cl

Species: H

Species: Na

Species: O

Species: Si





Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5963
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4564
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7797
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5963
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5443
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5006
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7797
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7657
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5885
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5002
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6699
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8165
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7509
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4049
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1325
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1325
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7797
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8614
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5885
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7797
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5664
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5006
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3828
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7215
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9865
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5669
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8319
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7430
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6331
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6915
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5443
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5811
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5885
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6253
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5664
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6326
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5885
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5664
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7430
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5738
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003