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Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000

Interatomic potential for Oxygen (O), Silicon (Si).
Use this Potential

Title
A single sentence description.
 LAMMPS Buckingham potential for SiO2 developed by Carré et al. (2008) v000
Description An interionic potential for silica which is derived by fitting the parameters to data generated by Car-Parrinello molecular-dynamics (CPMD) simulations. It reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of α-quartz are well reproduced, showing the transferability of this potential.
Species
The supported atomic species.
O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Evangelos Voyiatzis
Maintainer Evangelos Voyiatzis
Implementer Evangelos Voyiatzis
Antreas Afantitis
Developer Antoine Carré
Juergen Horbach
Simona Ispas
Walter Kob
Published on KIM 2021
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Carré A, Horbach J, Ispas S, Kob W. New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica. Europhysics Letters. 2008 ;82:17001. doi:10.1209/0295-5075/82/17001 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Voyiatzis E, Afantitis A, Carré A, Horbach J, Ispas S, Kob W. LAMMPS Buckingham potential for SiO2 developed by Carré et al. (2008) v000. OpenKIM; 2021. doi:10.25950/dbac5d53

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

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

Click here to download the above citation in BibTeX format.
Citations

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

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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  .
Funding Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT)
Award Number: 814572
Award URI: https://cordis.europa.eu/project/id/814572
Funder: EU H2020

Short KIM ID
The unique KIM identifier code.
SM_886641404623_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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000
DOI 10.25950/dbac5d53
https://doi.org/10.25950/dbac5d53
https://commons.datacite.org/doi.org/10.25950/dbac5d53
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type buckingham
Simulator Potential buck/coul/long
Run Compatibility portable-models

Verification Check Dashboard

(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
N/A vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
 Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
 Results Files
N/A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
 Results Files
N/A 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
N/A 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

Visualizers (in-page)


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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: O

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 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 1495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 827
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1368
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 764
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1432
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 986
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1145
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 955
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1082
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1304
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1273
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1432
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 827
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1209

ElasticConstantsCrystal__TD_034002468289_000
Elastic constants for arbitrary crystals at zero temperature and pressure v000

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

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a at zero temperature and pressure v000 view 140884941
Elastic constants for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a at zero temperature and pressure v000 view 177701856
Elastic constants for OSi in AFLOW crystal prototype A2B_cF12_225_c_a at zero temperature and pressure v000 view 105350862
Elastic constants for OSi in AFLOW crystal prototype A2B_cF24_227_c_a at zero temperature and pressure v000 view 140279893
Elastic constants for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg at zero temperature and pressure v000 view 449157242
Elastic constants for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e at zero temperature and pressure v000 view 477592375
Elastic constants for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e at zero temperature and pressure v000 view 297226679
Elastic constants for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c at zero temperature and pressure v000 view 575874956
Elastic constants for OSi in AFLOW crystal prototype A2B_cI72_230_g_d at zero temperature and pressure v000 view 857292309
Elastic constants for OSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000 view 133799292
Elastic constants for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a at zero temperature and pressure v000 view 180284581
Elastic constants for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j at zero temperature and pressure v000 view 272810456
Elastic constants for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d at zero temperature and pressure v000 view 646268758
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f at zero temperature and pressure v000 view 208036146
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f at zero temperature and pressure v000 view 206230438
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b at zero temperature and pressure v000 view 168127295
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h at zero temperature and pressure v000 view 183394095
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l at zero temperature and pressure v000 view 296334176
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i at zero temperature and pressure v000 view 92553338
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i at zero temperature and pressure v000 view 523649852
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n at zero temperature and pressure v000 view 548654172
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k at zero temperature and pressure v000 view 176236932
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k at zero temperature and pressure v000 view 378212833
Elastic constants for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik at zero temperature and pressure v000 view 129982410

EquilibriumCrystalStructure__TD_457028483760_001
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 view 16928519

EquilibriumCrystalStructure__TD_457028483760_002
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v002 view 2731173
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v002 view 1735235
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v002 view 10259238
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v002 view 8470491
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 119486
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v002 view 264415903
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v002 view 5630508
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v002 view 37148315
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v002 view 706396
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v002 view 19107805
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v002 view 329137
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v002 view 4229868
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v002 view 45807632
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v002 view 3971638
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v002 view 112713
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v002 view 20271116
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v002 view 7289239
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v002 view 1137063
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v002 view 21264472
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v002 view 946519
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v002 view 992150
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v002 view 50005
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v002 view 1908685
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v002 view 1277054
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v002 view 5420309
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v002 view 1620226
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v002 view 1598110
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v002 view 3297871
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v002 view 2570148
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v002 view 7272086
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v002 view 34714863
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v002 view 23587787
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v002 view 1747972
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v002 view 763632
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v002 view 15088595
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v002 view 2587222
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v002 view 3638795
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v002 view 557307
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v002 view 43979267
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v002 view 36788826
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v002 view 32556384
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v002 view 6524227
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v002 view 23211353
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v002 view 80903408
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v002 view 6404174
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v002 view 1076849
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v002 view 2624224
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v002 view 7926351
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v002 view 91808
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v002 view 24913104
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v002 view 29586312
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v002 view 4278415
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v002 view 2522816
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v002 view 7188516
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v002 view 7455799
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v002 view 1286665
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v002 view 673282
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v002 view 1266493
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v002 view 6978414
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v002 view 7545116
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v002 view 2641298
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v002 view 29142233
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v002 view 9267966
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v002 view 41139135
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v002 view 2791254
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v002 view 13843746
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v002 view 3057686
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v002 view 6659269
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v002 view 64668763
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v002 view 14645179
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v002 view 7088140
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v002 view 63709230
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v002 view 30726620
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v002 view 24900420
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v002 view 61993614
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v002 view 6674508
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v002 view 567134
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v002 view 1147891
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v002 view 1361571
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v002 view 3519870
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v002 view 1460184
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v002 view 5471696
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v002 view 1195331
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v002 view 1622474
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v002 view 5886842
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v002 view 17150926
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v002 view 1236831
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v002 view 1118835
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v002 view 1559527
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v002 view 15352893
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v002 view 1704865
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v002 view 1526656
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v002 view 35364491
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v002 view 21232079
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v002 view 5824575
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v002 view 41196339
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v002 view 1057224
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v002 view 3742277
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v002 view 1214896
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v002 view 1272254
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v002 view 4762805
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v002 view 1425004
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v002 view 1772673
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v002 view 423254
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v002 view 2093729
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v002 view 11138414
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v002 view 10270722
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v002 view 3051003
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v002 view 9245851
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v002 view 46542
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v002 view 6222796
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 107957543
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 2240493
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 2295574
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 3110245
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 20293491
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 568571
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 447801
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 3096512
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002 view 63755
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 803273
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 4447085
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 29096588
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002 view 90897
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 16018220
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 959157
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 9198639
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 90111
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 7442189

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 Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1432
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 795
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 795
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1400
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 986
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 923
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1241
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1273
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 827
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1304
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1082
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 891
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1400
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1177


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Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view

ElasticConstantsCrystal__TD_034002468289_000

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v000 other view

EquilibriumCrystalStructure__TD_457028483760_001

EquilibriumCrystalStructure__TD_457028483760_002
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v002 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v002 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 other view

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view


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kimprovenance.edn
kimspec.edn
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