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Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000

Interatomic potential for Calcium (Ca), Hydrogen (H), Oxygen (O), Silicon (Si).
Use this Potential

Title
A single sentence description.
 LAMMPS ReaxFF potential for Ca-Si-O-H systems developed by Manzano et al. (2012) v000
Description This is a ReaxFF potential for cement based material parameterized by H.Manzano and coworkers at MIT in 2012.
Species
The supported atomic species.
Ca, H, O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
The Ca/Si/O/H has been tested in crystalline calcium silicates, calcium silicate hydrates, crystal/water interfaces, and amorphous C-S-H.
Content Origin https://github.com/hegoimanzano/ReaxFF_cement
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Hegoi Manzano
Sina Moeini
Francis Marinelli
Adri C. T. van Duin
Franz-Josef Ulm
Roland J.-M. Pellenq
Published on KIM 2022
How to Cite

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

[1] Manzano H, Moeini S, Marinelli F, Duin ACT van, Ulm F-J, Pellenq RJ-M. Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties. Journal of the American Chemical Society [Internet]. 2012;134(4):2208–15. Available from: https://doi.org/10.1021/ja209152n doi:10.1021/ja209152n

[2] Manzano H, Moeini S, Marinelli F, Duin ACT van, Ulm F-J, Pellenq RJ-M. LAMMPS ReaxFF potential for Ca-Si-O-H systems developed by Manzano et al. (2012) v000. OpenKIM; 2022. doi:10.25950/af9b5456

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_714124634215_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
DOI 10.25950/af9b5456
https://doi.org/10.25950/af9b5456
https://commons.datacite.org/doi.org/10.25950/af9b5456
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reaxff
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
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
 Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
 Results Files
D vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
 Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
 Results Files
F vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
 Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
 Results Files
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
 Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
 Results Files

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.

Species: Ca
Species: Si
Species: H
Species: O


Cohesive Energy Graph

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

Species: Si
Species: Ca
Species: O


Diamond Lattice Constant

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

Species: Ca
Species: O
Species: Si
Species: H


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: H
Species: O
Species: Ca


FCC Lattice Constant

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

Species: O
Species: H
Species: Si
Species: Ca


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

Species: Ca


SC Lattice Constant

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

Species: O
Species: Si
Species: H
Species: Ca


Cubic Crystal Basic Properties Table

Species: Ca

Species: H

Species: O

Species: Si



Tests

Disclaimer From Model Developer

The Ca/Si/O/H has been tested in crystalline calcium silicates, calcium silicate hydrates, crystal/water interfaces, and amorphous C-S-H.


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 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1930
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1830
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
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 7730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1999
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5963
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4564
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1910
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4564
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4564
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1989
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1462
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3083
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2029
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1512
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1830
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4049
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8687
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3828
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1502
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1880
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1999
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1482
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2009
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1890
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1502
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3828
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1502
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4049
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1969
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1969
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5153
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1820
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1492
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5742
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7215
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1890
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1910
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2198
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2835
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8245
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2099
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1910
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1512
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1850
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1999
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1850
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1989
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6037
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1880
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1930
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2069
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1850
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1492
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2168
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2148
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2059
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7804
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4785
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5963
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10969
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1930
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1671
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1442
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1502
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4123
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5742
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5816
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1890
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1880
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1522
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1999
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4123
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2049
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2526
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1820
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1930
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1711
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1462
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2049
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1820
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1880
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1999
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1472
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4196
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1641
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4712
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4933
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1701
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1930
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1741
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5153
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5006
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1492
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3681
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1691
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1693
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1820
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2061
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3092
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1914
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1542
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1939

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Ca v004 view 7951
Cohesive energy versus lattice constant curve for bcc O v004 view 3828
Cohesive energy versus lattice constant curve for bcc Si v004 view 19723
Cohesive energy versus lattice constant curve for diamond Ca v004 view 6485
Cohesive energy versus lattice constant curve for diamond O v004 view 30494
Cohesive energy versus lattice constant curve for diamond Si v004 view 18847
Cohesive energy versus lattice constant curve for fcc Ca v004 view 7951
Cohesive energy versus lattice constant curve for fcc O v004 view 3976
Cohesive energy versus lattice constant curve for fcc Si v004 view 11846
Cohesive energy versus lattice constant curve for sc Ca v004 view 6773
Cohesive energy versus lattice constant curve for sc O v004 view 3083
Cohesive energy versus lattice constant curve for sc Si v004 view 23043

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 274976732
Elastic constants for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a at zero temperature and pressure v000 view 111480139
Elastic constants for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a at zero temperature and pressure v000 view 557340239
Elastic constants for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a at zero temperature and pressure v000 view 464104
Elastic constants for OSi in AFLOW crystal prototype A2B_cF24_227_c_a at zero temperature and pressure v000 view 368085641
Elastic constants for OSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000 view 153180942
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f at zero temperature and pressure v000 view 439504300
Elastic constants for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f at zero temperature and pressure v000 view 390434281
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k at zero temperature and pressure v000 view 375197922
Elastic constants for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik at zero temperature and pressure v000 view 700820853

ElasticConstantsCubic__TD_011862047401_006
Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Ca at zero temperature v006 view 17724
Elastic constants for bcc H at zero temperature v006 view 64344
Elastic constants for bcc O at zero temperature v006 view 37399
Elastic constants for bcc Si at zero temperature v006 view 37399
Elastic constants for diamond Ca at zero temperature v001 view 50651
Elastic constants for diamond H at zero temperature v001 view 99370
Elastic constants for diamond O at zero temperature v001 view 227008
Elastic constants for diamond Si at zero temperature v001 view 83486
Elastic constants for fcc Ca at zero temperature v006 view 35559
Elastic constants for fcc H at zero temperature v006 view 121540
Elastic constants for fcc O at zero temperature v006 view 15108
Elastic constants for fcc Si at zero temperature v006 view 42332
Elastic constants for sc Ca at zero temperature v006 view 43225
Elastic constants for sc H at zero temperature v006 view 52786
Elastic constants for sc O at zero temperature v006 view 34675
Elastic constants for sc Si at zero temperature v006 view 26347

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 CaSi in AFLOW crystal prototype A14B19_hR66_167_b2cef_2ce2f v002 view 2278775
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf v001 view 2201547
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_164_abd_di_d v001 view 124787
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_186_ab_bc_b v001 view 64345
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_4e_e v001 view 424128
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP56_14_4e_8e_2e v001 view 6639671
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_oP84_33_6a_12a_3a v001 view 1688265
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a v001 view 122873
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v002 view 586387
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v002 view 321059
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v002 view 238787
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v002 view 180134787
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 5649122
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 151437
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v002 view 3063155
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v002 view 138290
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v002 view 15429679
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v002 view 15157190
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v002 view 863096
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v002 view 561726
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v002 view 574240
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v002 view 229916
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v002 view 888084
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v002 view 4657306
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v002 view 132664
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v002 view 2035165
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v002 view 95575
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v002 view 13217677
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v002 view 393207
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v002 view 962256
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v002 view 91142
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v002 view 53651
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v002 view 8581058
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v002 view 93277
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v002 view 85842
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v002 view 128204
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v002 view 236248
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v002 view 194726
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v002 view 266311
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v002 view 238015
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v002 view 176984
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v002 view 278654
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v002 view 93753
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v002 view 414336
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v002 view 120738
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v002 view 135388
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v002 view 201602
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v002 view 79960
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v002 view 85064
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v002 view 105297
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v002 view 694094
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v002 view 205612
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v002 view 782733
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v002 view 234108
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v002 view 615317
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v002 view 3096512
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v002 view 128983
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v002 view 239414
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v002 view 494362
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v002 view 247597
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v002 view 334237
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v002 view 282169
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v002 view 273055
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v002 view 250027
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v002 view 591499
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v002 view 53954550
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v002 view 89378
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v002 view 105905
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v002 view 132591
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v002 view 101712
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v002 view 132075
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v002 view 513724
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v002 view 1194640
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v002 view 699894
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v002 view 247658
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v002 view 60932743
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v002 view 241217
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v002 view 873949
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v002 view 227728
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v002 view 147465
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v002 view 120183
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v002 view 201662
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v002 view 596906
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v002 view 26225536
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v002 view 15339773
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v002 view 179109106
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v002 view 2185537
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v002 view 1583527
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v002 view 342140
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v002 view 107059
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v002 view 100801
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v002 view 557534
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v002 view 94676
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v002 view 7960364
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c v002 view 86578
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v002 view 343955
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v002 view 461012
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v002 view 230064
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v002 view 102624
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v002 view 90532
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v002 view 91626
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v002 view 1205241
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v002 view 383121
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v002 view 212113
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v002 view 1240285
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v002 view 59606
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v002 view 137376
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v002 view 132518
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v002 view 314580
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v002 view 108396
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v002 view 371047
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v002 view 391367
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v002 view 293045
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v002 view 139019
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v002 view 1127645
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v002 view 148493
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v002 view 79717
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v002 view 161155
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v002 view 211070
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v002 view 74006
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v002 view 220935
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v002 view 114107
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v002 view 133550
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v002 view 247291
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v002 view 86725
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v002 view 371636
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v002 view 134505
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v002 view 119697
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v002 view 394974
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v002 view 224911
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v002 view 99240
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v002 view 269410
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_hR27_160_3b_6a3b_3a v001 view 140606247
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v001 view 8735769
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B7C2_oI96_46_ab2c_2b6c_abc v001 view 2138013
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c v001 view 3912341
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e v002 view 139019
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v002 view 131633
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B2C13D3_aP48_2_6i_2i_13i_3i v001 view 8195977
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b v001 view 787813
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A6BC2_oP36_19_6a_a_2a v001 view 6515781
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_oP18_31_6ab_a v002 view 119636
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_tI18_119_efi_a v002 view 122652
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 1902153
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v002 view 57236
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 74430
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 122674
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 250604
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 107633
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v002 view 55109
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 661259
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v002 view 55231
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 219040
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v002 view 45266
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 51038
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP2_194_c v002 view 68246
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 92541
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 140416
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002 view 100862
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002 view 61179
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 59853
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 151596
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 165328
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002 view 92246
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002 view 268715
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 125533775
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 122357
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002 view 103069
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 247354
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 155045
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002 view 223779
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v002 view 67444
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 43443
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 47697
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI8_140_h v002 view 40891
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 64094891
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_164_a_d v002 view 53226
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_191_a_d v002 view 44173
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_hP6_194_c_ad v002 view 77007
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR3_166_a_c v002 view 72369
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c v002 view 64892
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_oP12_62_c_2c v002 view 3784462
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI12_141_a_e v002 view 86651
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI24_141_c_h v002 view 162112
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 72369
Equilibrium crystal structure and energy for CaHO in AFLOW crystal prototype AB2C2_hP5_164_a_d_d v001 view 49459
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB3_tI32_139_de_im v002 view 331587
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_aP30_2_3i_9i_3i v001 view 12324133
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cI40_204_ab_g_c v001 view 316715
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cP5_221_a_c_b v001 view 61854
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC120_15_c3ef_9f_3f v001 view 567984
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oI20_74_e_eg_a v001 view 183389
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oP20_62_c_cd_a v001 view 138958
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI20_140_b_ah_c v001 view 179340
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI40_139_abc_hn_f v001 view 605970
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tP10_127_c_bg_a v001 view 104320
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB5C2_aP32_2_2i_10i_be3i v001 view 856206
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_cF8_225_a_b v002 view 83927
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype AB_hP4_164_d_d v002 view 51160
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_hP4_194_c_d v002 view 62357
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oC8_63_c_c v002 view 57540
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v002 view 277552

LatticeConstantCubicEnergy__TD_475411767977_007
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Ca v007 view 15327
Equilibrium zero-temperature lattice constant for bcc H v007 view 21185
Equilibrium zero-temperature lattice constant for bcc O v007 view 15038
Equilibrium zero-temperature lattice constant for bcc Si v007 view 34160
Equilibrium zero-temperature lattice constant for diamond Ca v007 view 105130
Equilibrium zero-temperature lattice constant for diamond H v007 view 90038
Equilibrium zero-temperature lattice constant for diamond O v007 view 52585
Equilibrium zero-temperature lattice constant for diamond Si v007 view 61620
Equilibrium zero-temperature lattice constant for fcc Ca v007 view 24616
Equilibrium zero-temperature lattice constant for fcc H v007 view 91069
Equilibrium zero-temperature lattice constant for fcc O v007 view 33276
Equilibrium zero-temperature lattice constant for fcc Si v007 view 39461
Equilibrium zero-temperature lattice constant for sc Ca v007 view 28638
Equilibrium zero-temperature lattice constant for sc H v007 view 19305
Equilibrium zero-temperature lattice constant for sc O v007 view 20466
Equilibrium zero-temperature lattice constant for sc Si v007 view 16590

LatticeConstantHexagonalEnergy__TD_942334626465_005
Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

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

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Ca v005 view 205401
Equilibrium lattice constants for hcp H v005 view 932256
Equilibrium lattice constants for hcp O v005 view 410582
Equilibrium lattice constants for hcp Si v005 view 1164603

LinearThermalExpansionCoeffCubic__TD_522633393614_002
Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 20116286
Linear thermal expansion coefficient of fcc Ca at 293.15 K under a pressure of 0 MPa v002 view 11643966

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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)
Broken-bond fit of high-symmetry surface energies in fcc Ca v004 view 14858747

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 1930
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1890
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2069
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1780
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3828
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1741
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1830
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1780
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1581
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1741
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8245
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1731
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1870
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1780
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1920
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1721
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10822
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1840
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1840
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1780
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1820
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8098
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4417
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1800
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5742
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1671
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 13104
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1830
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1621
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1492
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1621
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2685
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1502
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1542
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1701
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1930
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1880
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1780
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1870
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4049
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8245
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5595
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1731
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1820
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1641
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1661
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1661
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1890
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1930
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1691
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1850
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4564
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1989
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1532
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1820
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2109
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1999
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1860
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1959
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2188
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1661
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1641
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3828
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1601
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1741
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1731
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6920
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1721
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1671
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2198
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1532
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1840
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1820
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 6773
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1691
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1820
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1920
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2059
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2138
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1860
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1890
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2447
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1880
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1930
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2506
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1860
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1989
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2148
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2178
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2356

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si view 26669910
Monovacancy formation energy and relaxation volume for fcc Ca view 21260054

VacancyFormationMigration__TD_554849987965_001
Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si view 67553803
Vacancy formation and migration energy for fcc Ca view 28780757
Vacancy formation and migration energy for sc O view 10794311


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for diamond Ca v004 other view

ElasticConstantsCrystal__TD_034002468289_000
Test Error Categories Link to Error page
Elastic constants for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_cF12_225_c_a at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k at zero temperature and pressure v000 other view
Elastic constants for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c at zero temperature and pressure v000 other view
Elastic constants for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k at zero temperature and pressure v000 other view

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

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_aP18_1_12a_6a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg 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_cI144_206_2de_e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c 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_cI72_230_g_d v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a 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_hP12_182_cg_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f 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_hR18_167_de_e 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_hR36_167_d3e_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b 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_mP12_13_abce_g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g 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_oC72_63_def3g_2c2g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a 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_oP48_55_gh3i_2i 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_tI24_98_ce_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i 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_tI48_121_fij_j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh 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_116_eij_j 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 OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_oP18_31_6ab_a v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_tI18_119_efi_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v000 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f 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 Si in AFLOW crystal prototype A_mC164_15_e20f v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_164_a_d v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_191_a_d v000 other view
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_hP6_194_c_ad v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR3_166_a_c v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c v000 other view
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_oP12_62_c_2c v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI12_141_a_e v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB3_tI32_139_de_im v000 other view
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_cF8_225_a_b v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype AB_hP4_164_d_d v000 other view
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_hP4_194_c_d v000 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oC8_63_c_c 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 HO in AFLOW crystal prototype A2B_aP36_1_24a_12a 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_hR9_155_de_e 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_mC24_5_4c_2c 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_mC96_12_4i6j_2i3j v002 other view
Equilibrium crystal structure and energy for HO 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_tI24_82_2g_g 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 H in AFLOW crystal prototype A_cI2_229_a v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c 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 Ca in AFLOW crystal prototype A_oC2_65_a v002 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oF4_69_a v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v002 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oP4_47_i_i v002 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_001

PhononDispersionCurve__TD_530195868545_004
Test Error Categories Link to Error page
Phonon dispersion relations for fcc Ca v004 other view

StackingFaultFccCrystal__TD_228501831190_002
Test Error Categories Link to Error page
Stacking and twinning fault energies for fcc Ca v002 other view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Test Error Categories Link to Error page
Broken-bond fit of high-symmetry surface energies in fcc Ca v004 other view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O other view

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ffield-CaSiOH-lammps.reax.txt
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