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LennardJones612_UniversalShifted__MO_959249795837_002

Interatomic potential for Actinium (Ac), Aluminum (Al), Americium (Am), Antimony (Sb), Argon (Ar), Arsenic (As), Astatine (At), Barium (Ba), Berkelium (Bk), Beryllium (Be), Bismuth (Bi), Bohrium (Bh), Boron (B), Bromine (Br), Cadmium (Cd), Calcium (Ca), Californium (Cf), Carbon (C), Cerium (Ce), Cesium (Cs), Chlorine (Cl), Chromium (Cr), Cobalt (Co), Copernicium (Cn), Copper (Cu), Curium (Cm), Darmstadtium (Ds), Dubnium (Db), Dysprosium (Dy), Einsteinium (Es), Erbium (Er), Europium (Eu), Fermium (Fm), Flerovium-Uuq (Uuq), Fluorine (F), Francium (Fr), Gadolinium (Gd), Gallium (Ga), Germanium (Ge), Gold (Au), Hafnium (Hf), Hassium (Hs), Helium (He), Holmium (Ho), Hydrogen (H), Indium (In), Iodine (I), Iridium (Ir), Iron (Fe), Krypton (Kr), Lanthanum (La), Lawrencium (Lr), Lead (Pb), Lithium (Li), Livermorium-Uuh (Uuh), Lutetium (Lu), Magnesium (Mg), Manganese (Mn), Meitnerium (Mt), Mendelevium (Md), Mercury (Hg), Molybdenum (Mo), Moscovium-Uup (Uup), Neodymium (Nd), Neon (Ne), Neptunium (Np), Nickel (Ni), Nihonium-Uut (Uut), Niobium (Nb), Nitrogen (N), Nobelium (No), Oganesson-Uuo (Uuo), Osmium (Os), Oxygen (O), Palladium (Pd), Phosphorus (P), Platinum (Pt), Plutonium (Pu), Polonium (Po), Potassium (K), Praseodymium (Pr), Promethium (Pm), Protactinium (Pa), Radium (Ra), Radon (Rn), Rhenium (Re), Rhodium (Rh), Roentgenium (Rg), Rubidium (Rb), Ruthenium (Ru), Rutherfordium (Rf), Samarium (Sm), Scandium (Sc), Seaborgium (Sg), Selenium (Se), Silicon (Si), Silver (Ag), Sodium (Na), Strontium (Sr), Sulfur (S), Tantalum (Ta), Technetium (Tc), Tellurium (Te), Tennessine-Uus (Uus), Terbium (Tb), Thallium (Tl), Thorium (Th), Thulium (Tm), Tin (Sn), Titanium (Ti), Tungsten (W), Uranium (U), Vanadium (V), Xenon (Xe), Ytterbium (Yb), Yttrium (Y), Zinc (Zn), Zirconium (Zr), electron (electron), user01 (user01), user02 (user02), user03 (user03), user04 (user04), user05 (user05), user06 (user06), user07 (user07), user08 (user08), user09 (user09), user10 (user10), user11 (user11), user12 (user12), user13 (user13), user14 (user14), user15 (user15), user16 (user16), user17 (user17), user18 (user18), user19 (user19), user20 (user20).
Use this Potential

Title
A single sentence description.
Efficient "universal" shifted Lennard-Jones model for all KIM API supported species
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
This is a "Universal" parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.
Species
The supported atomic species.
Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bh, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Cn, Co, Cr, Cs, Cu, Db, Ds, Dy, Er, Es, Eu, F, Fe, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Ni, No, Np, O, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rf, Rg, Rh, Rn, Ru, S, Sb, Sc, Se, Sg, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, Uuh, Uuo, Uup, Uuq, Uus, Uut, V, W, Xe, Y, Yb, Zn, Zr, electron, user01, user02, user03, user04, user05, user06, user07, user08, user09, user10, user11, user12, user13, user14, user15, user16, user17, user18, user19, user20
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.
Contributor Ryan S. Elliott
Maintainer Ryan S. Elliott
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_959249795837_002
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
LennardJones612_UniversalShifted__MO_959249795837_002
Citable Link https://openkim.org/cite/MO_959249795837_002
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver LennardJones612__MD_414112407348_002
DriverLennardJones612__MD_414112407348_002
KIM API Version1.6
Previous Version LennardJones612_UniversalShifted__MO_959249795837_001

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
N/A vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
C vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
N/A vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files


BCC Lattice Constant

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

(No matching species)

Cohesive Energy Graph

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

(No matching species)

Diamond Lattice Constant

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

(No matching species)

Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

(No matching species)

FCC Lattice Constant

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

(No matching species)

FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

(No matching species)



Disclaimer From Model Developer

This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.



Conjugate gradient relaxation of atomic cluster

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and 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)
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 144
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 502
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 502
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 144
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 179
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 431
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 502
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 144
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 395
Conjugate gradient relaxation of random atomic cluster of Si atoms view 359
Conjugate gradient relaxation of random atomic cluster of Si atoms view 323
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287
Conjugate gradient relaxation of random atomic cluster of Si atoms view 215
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 502
Conjugate gradient relaxation of random atomic cluster of Si atoms view 251
Conjugate gradient relaxation of random atomic cluster of Si atoms view 287


Cohesive energy versus lattice constant curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

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 Actinium view 1005
Cohesive energy versus lattice constant curve for bcc Silver view 1041
Cohesive energy versus lattice constant curve for bcc Aluminum view 933
Cohesive energy versus lattice constant curve for bcc Americium view 1256
Cohesive energy versus lattice constant curve for bcc Argon view 1077
Cohesive energy versus lattice constant curve for bcc Arsenic view 861
Cohesive energy versus lattice constant curve for bcc Astatine view 1256
Cohesive energy versus lattice constant curve for bcc Gold view 1148
Cohesive energy versus lattice constant curve for bcc Boron view 1077
Cohesive energy versus lattice constant curve for bcc Barium view 1292
Cohesive energy versus lattice constant curve for bcc Beryllium view 1077
Cohesive energy versus lattice constant curve for bcc Bismuth view 969
Cohesive energy versus lattice constant curve for bcc Berkelium view 1077
Cohesive energy versus lattice constant curve for bcc Bromine view 1113
Cohesive energy versus lattice constant curve for bcc Carbon view 1113
Cohesive energy versus lattice constant curve for bcc Calcium view 1077
Cohesive energy versus lattice constant curve for bcc Cadmium view 1005
Cohesive energy versus lattice constant curve for bcc Cerium view 1148
Cohesive energy versus lattice constant curve for bcc Californium view 1077
Cohesive energy versus lattice constant curve for bcc Chlorine view 1041
Cohesive energy versus lattice constant curve for bcc Curium view 1005
Cohesive energy versus lattice constant curve for bcc Cobalt view 1077
Cohesive energy versus lattice constant curve for bcc Chromium view 1148
Cohesive energy versus lattice constant curve for bcc Cesium view 1220
Cohesive energy versus lattice constant curve for bcc Copper view 1113
Cohesive energy versus lattice constant curve for bcc Dysprosium view 754
Cohesive energy versus lattice constant curve for bcc Erbium view 969
Cohesive energy versus lattice constant curve for bcc Einsteinium view 1005
Cohesive energy versus lattice constant curve for bcc Europium view 1113
Cohesive energy versus lattice constant curve for bcc Fluorine view 1005
Cohesive energy versus lattice constant curve for bcc Iron view 1077
Cohesive energy versus lattice constant curve for bcc Fermium view 897
Cohesive energy versus lattice constant curve for bcc Francium view 1077
Cohesive energy versus lattice constant curve for bcc Gallium view 1005
Cohesive energy versus lattice constant curve for bcc Gadolinium view 861
Cohesive energy versus lattice constant curve for bcc Germanium view 1041
Cohesive energy versus lattice constant curve for bcc Helium view 861
Cohesive energy versus lattice constant curve for bcc Hafnium view 1041
Cohesive energy versus lattice constant curve for bcc Mercury view 1220
Cohesive energy versus lattice constant curve for bcc Holmium view 1184
Cohesive energy versus lattice constant curve for bcc Iodine view 861
Cohesive energy versus lattice constant curve for bcc Indium view 1256
Cohesive energy versus lattice constant curve for bcc Iridium view 933
Cohesive energy versus lattice constant curve for bcc Potassium view 1041
Cohesive energy versus lattice constant curve for bcc Krypton view 1184
Cohesive energy versus lattice constant curve for bcc Lanthanum view 1077
Cohesive energy versus lattice constant curve for bcc Lithium view 1077
Cohesive energy versus lattice constant curve for bcc Lawrencium view 1077
Cohesive energy versus lattice constant curve for bcc Lutetium view 1005
Cohesive energy versus lattice constant curve for bcc Mendelevium view 1077
Cohesive energy versus lattice constant curve for bcc Magnesium view 969
Cohesive energy versus lattice constant curve for bcc Manganese view 1148
Cohesive energy versus lattice constant curve for bcc Molybdenum view 1077
Cohesive energy versus lattice constant curve for bcc Nitrogen view 1077
Cohesive energy versus lattice constant curve for bcc Sodium view 1113
Cohesive energy versus lattice constant curve for bcc Niobium view 1113
Cohesive energy versus lattice constant curve for bcc Neodymium view 1220
Cohesive energy versus lattice constant curve for bcc Neon view 969
Cohesive energy versus lattice constant curve for bcc Nickel view 897
Cohesive energy versus lattice constant curve for bcc Nobelium view 1148
Cohesive energy versus lattice constant curve for bcc Neptunium view 825
Cohesive energy versus lattice constant curve for bcc Oxygen view 897
Cohesive energy versus lattice constant curve for bcc Osmium view 933
Cohesive energy versus lattice constant curve for bcc Phosphorus view 1077
Cohesive energy versus lattice constant curve for bcc Protactinium view 1148
Cohesive energy versus lattice constant curve for bcc Lead view 1148
Cohesive energy versus lattice constant curve for bcc Palladium view 1005
Cohesive energy versus lattice constant curve for bcc Promethium view 1041
Cohesive energy versus lattice constant curve for bcc Polonium view 1005
Cohesive energy versus lattice constant curve for bcc Praseodymium view 1005
Cohesive energy versus lattice constant curve for bcc Platinum view 1077
Cohesive energy versus lattice constant curve for bcc Plutonium view 1041
Cohesive energy versus lattice constant curve for bcc Radium view 1113
Cohesive energy versus lattice constant curve for bcc Rubidium view 1148
Cohesive energy versus lattice constant curve for bcc Rhenium view 1005
Cohesive energy versus lattice constant curve for bcc Rhodium view 1113
Cohesive energy versus lattice constant curve for bcc Radon view 1148
Cohesive energy versus lattice constant curve for bcc Ruthenium view 1220
Cohesive energy versus lattice constant curve for bcc Sulfur view 1077
Cohesive energy versus lattice constant curve for bcc Antimony view 1220
Cohesive energy versus lattice constant curve for bcc Scandium view 1077
Cohesive energy versus lattice constant curve for bcc Selenium view 1364
Cohesive energy versus lattice constant curve for bcc Silicon view 897
Cohesive energy versus lattice constant curve for bcc Samarium view 1148
Cohesive energy versus lattice constant curve for bcc Tin view 1077
Cohesive energy versus lattice constant curve for bcc Strontium view 933
Cohesive energy versus lattice constant curve for bcc Tantalum view 1184
Cohesive energy versus lattice constant curve for bcc Terbium view 1292
Cohesive energy versus lattice constant curve for bcc Technetium view 897
Cohesive energy versus lattice constant curve for bcc Tellurium view 1005
Cohesive energy versus lattice constant curve for bcc Thorium view 897
Cohesive energy versus lattice constant curve for bcc Titanium view 861
Cohesive energy versus lattice constant curve for bcc Thallium view 897
Cohesive energy versus lattice constant curve for bcc Thulium view 1077
Cohesive energy versus lattice constant curve for bcc Uranium view 1005
Cohesive energy versus lattice constant curve for bcc Vanadium view 1113
Cohesive energy versus lattice constant curve for bcc Tungsten view 1077
Cohesive energy versus lattice constant curve for bcc Xenon view 1148
Cohesive energy versus lattice constant curve for bcc Yttrium view 1148
Cohesive energy versus lattice constant curve for bcc Ytterbium view 897
Cohesive energy versus lattice constant curve for bcc Zinc view 1113
Cohesive energy versus lattice constant curve for bcc Zirconium view 1077
Cohesive energy versus lattice constant curve for diamond Actinium view 1148
Cohesive energy versus lattice constant curve for diamond Silver view 969
Cohesive energy versus lattice constant curve for diamond Aluminum view 1148
Cohesive energy versus lattice constant curve for diamond Americium view 1292
Cohesive energy versus lattice constant curve for diamond Argon view 1113
Cohesive energy versus lattice constant curve for diamond Arsenic view 1005
Cohesive energy versus lattice constant curve for diamond Astatine view 1148
Cohesive energy versus lattice constant curve for diamond Gold view 933
Cohesive energy versus lattice constant curve for diamond Boron view 1041
Cohesive energy versus lattice constant curve for diamond Barium view 1113
Cohesive energy versus lattice constant curve for diamond Beryllium view 1077
Cohesive energy versus lattice constant curve for diamond Bismuth view 1113
Cohesive energy versus lattice constant curve for diamond Berkelium view 1077
Cohesive energy versus lattice constant curve for diamond Bromine view 1220
Cohesive energy versus lattice constant curve for diamond Carbon view 1077
Cohesive energy versus lattice constant curve for diamond Calcium view 1077
Cohesive energy versus lattice constant curve for diamond Cadmium view 1113
Cohesive energy versus lattice constant curve for diamond Cerium view 1077
Cohesive energy versus lattice constant curve for diamond Californium view 1113
Cohesive energy versus lattice constant curve for diamond Chlorine view 1220
Cohesive energy versus lattice constant curve for diamond Curium view 1077
Cohesive energy versus lattice constant curve for diamond Cobalt view 1077
Cohesive energy versus lattice constant curve for diamond Chromium view 1077
Cohesive energy versus lattice constant curve for diamond Cesium view 969
Cohesive energy versus lattice constant curve for diamond Copper view 1220
Cohesive energy versus lattice constant curve for diamond Dysprosium view 1184
Cohesive energy versus lattice constant curve for diamond Erbium view 1005
Cohesive energy versus lattice constant curve for diamond Einsteinium view 969
Cohesive energy versus lattice constant curve for diamond Europium view 1077
Cohesive energy versus lattice constant curve for diamond Fluorine view 1077
Cohesive energy versus lattice constant curve for diamond Iron view 1113
Cohesive energy versus lattice constant curve for diamond Fermium view 1005
Cohesive energy versus lattice constant curve for diamond Francium view 1005
Cohesive energy versus lattice constant curve for diamond Gallium view 1148
Cohesive energy versus lattice constant curve for diamond Gadolinium view 1005
Cohesive energy versus lattice constant curve for diamond Germanium view 1328
Cohesive energy versus lattice constant curve for diamond Helium view 1148
Cohesive energy versus lattice constant curve for diamond Hafnium view 1077
Cohesive energy versus lattice constant curve for diamond Mercury view 1077
Cohesive energy versus lattice constant curve for diamond Holmium view 1148
Cohesive energy versus lattice constant curve for diamond Iodine view 1113
Cohesive energy versus lattice constant curve for diamond Indium view 969
Cohesive energy versus lattice constant curve for diamond Iridium view 1148
Cohesive energy versus lattice constant curve for diamond Potassium view 1005
Cohesive energy versus lattice constant curve for diamond Krypton view 1113
Cohesive energy versus lattice constant curve for diamond Lanthanum view 1292
Cohesive energy versus lattice constant curve for diamond Lithium view 1077
Cohesive energy versus lattice constant curve for diamond Lawrencium view 1077
Cohesive energy versus lattice constant curve for diamond Lutetium view 1077
Cohesive energy versus lattice constant curve for diamond Mendelevium view 1113
Cohesive energy versus lattice constant curve for diamond Magnesium view 1077
Cohesive energy versus lattice constant curve for diamond Manganese view 1148
Cohesive energy versus lattice constant curve for diamond Molybdenum view 1148
Cohesive energy versus lattice constant curve for diamond Nitrogen view 933
Cohesive energy versus lattice constant curve for diamond Sodium view 1148
Cohesive energy versus lattice constant curve for diamond Niobium view 1041
Cohesive energy versus lattice constant curve for diamond Neodymium view 1077
Cohesive energy versus lattice constant curve for diamond Neon view 1148
Cohesive energy versus lattice constant curve for diamond Nickel view 969
Cohesive energy versus lattice constant curve for diamond Nobelium view 1077
Cohesive energy versus lattice constant curve for diamond Neptunium view 1292
Cohesive energy versus lattice constant curve for diamond Oxygen view 1220
Cohesive energy versus lattice constant curve for diamond Osmium view 969
Cohesive energy versus lattice constant curve for diamond Phosphorus view 1077
Cohesive energy versus lattice constant curve for diamond Protactinium view 1077
Cohesive energy versus lattice constant curve for diamond Lead view 1041
Cohesive energy versus lattice constant curve for diamond Palladium view 1077
Cohesive energy versus lattice constant curve for diamond Promethium view 1148
Cohesive energy versus lattice constant curve for diamond Polonium view 969
Cohesive energy versus lattice constant curve for diamond Praseodymium view 1113
Cohesive energy versus lattice constant curve for diamond Platinum view 1148
Cohesive energy versus lattice constant curve for diamond Plutonium view 1113
Cohesive energy versus lattice constant curve for diamond Radium view 933
Cohesive energy versus lattice constant curve for diamond Rubidium view 969
Cohesive energy versus lattice constant curve for diamond Rhenium view 1077
Cohesive energy versus lattice constant curve for diamond Rhodium view 1113
Cohesive energy versus lattice constant curve for diamond Radon view 1077
Cohesive energy versus lattice constant curve for diamond Ruthenium view 969
Cohesive energy versus lattice constant curve for diamond Sulfur view 897
Cohesive energy versus lattice constant curve for diamond Antimony view 969
Cohesive energy versus lattice constant curve for diamond Scandium view 1077
Cohesive energy versus lattice constant curve for diamond Selenium view 1113
Cohesive energy versus lattice constant curve for diamond Silicon view 1077
Cohesive energy versus lattice constant curve for diamond Samarium view 1113
Cohesive energy versus lattice constant curve for diamond Tin view 1148
Cohesive energy versus lattice constant curve for diamond Strontium view 1041
Cohesive energy versus lattice constant curve for diamond Tantalum view 1256
Cohesive energy versus lattice constant curve for diamond Terbium view 1184
Cohesive energy versus lattice constant curve for diamond Technetium view 1041
Cohesive energy versus lattice constant curve for diamond Tellurium view 1113
Cohesive energy versus lattice constant curve for diamond Thorium view 1077
Cohesive energy versus lattice constant curve for diamond Titanium view 1220
Cohesive energy versus lattice constant curve for diamond Thallium view 1113
Cohesive energy versus lattice constant curve for diamond Thulium view 897
Cohesive energy versus lattice constant curve for diamond Uranium view 1077
Cohesive energy versus lattice constant curve for diamond Vanadium view 1113
Cohesive energy versus lattice constant curve for diamond Tungsten view 1077
Cohesive energy versus lattice constant curve for diamond Xenon view 1113
Cohesive energy versus lattice constant curve for diamond Yttrium view 1005
Cohesive energy versus lattice constant curve for diamond Ytterbium view 1005
Cohesive energy versus lattice constant curve for diamond Zinc view 1256
Cohesive energy versus lattice constant curve for diamond Zirconium view 1041
Cohesive energy versus lattice constant curve for fcc Actinium view 1148
Cohesive energy versus lattice constant curve for fcc Silver view 1148
Cohesive energy versus lattice constant curve for fcc Aluminum view 1005
Cohesive energy versus lattice constant curve for fcc Americium view 1148
Cohesive energy versus lattice constant curve for fcc Argon view 1077
Cohesive energy versus lattice constant curve for fcc Arsenic view 1005
Cohesive energy versus lattice constant curve for fcc Astatine view 1077
Cohesive energy versus lattice constant curve for fcc Gold view 1113
Cohesive energy versus lattice constant curve for fcc Boron view 1148
Cohesive energy versus lattice constant curve for fcc Barium view 1041
Cohesive energy versus lattice constant curve for fcc Beryllium view 1077
Cohesive energy versus lattice constant curve for fcc Bismuth view 1148
Cohesive energy versus lattice constant curve for fcc Berkelium view 1220
Cohesive energy versus lattice constant curve for fcc Bromine view 1148
Cohesive energy versus lattice constant curve for fcc Carbon view 1184
Cohesive energy versus lattice constant curve for fcc Calcium view 790
Cohesive energy versus lattice constant curve for fcc Cadmium view 933
Cohesive energy versus lattice constant curve for fcc Cerium view 1184
Cohesive energy versus lattice constant curve for fcc Californium view 1148
Cohesive energy versus lattice constant curve for fcc Chlorine view 933
Cohesive energy versus lattice constant curve for fcc Curium view 1220
Cohesive energy versus lattice constant curve for fcc Cobalt view 1436
Cohesive energy versus lattice constant curve for fcc Chromium view 1220
Cohesive energy versus lattice constant curve for fcc Cesium view 1077
Cohesive energy versus lattice constant curve for fcc Copper view 1148
Cohesive energy versus lattice constant curve for fcc Dysprosium view 1113
Cohesive energy versus lattice constant curve for fcc Erbium view 1077
Cohesive energy versus lattice constant curve for fcc Einsteinium view 1256
Cohesive energy versus lattice constant curve for fcc Europium view 1436
Cohesive energy versus lattice constant curve for fcc Fluorine view 1148
Cohesive energy versus lattice constant curve for fcc Iron view 1113
Cohesive energy versus lattice constant curve for fcc Fermium view 1041
Cohesive energy versus lattice constant curve for fcc Francium view 897
Cohesive energy versus lattice constant curve for fcc Gallium view 1077
Cohesive energy versus lattice constant curve for fcc Gadolinium view 1113
Cohesive energy versus lattice constant curve for fcc Germanium view 1005
Cohesive energy versus lattice constant curve for fcc Helium view 502
Cohesive energy versus lattice constant curve for fcc Hafnium view 1113
Cohesive energy versus lattice constant curve for fcc Mercury view 1077
Cohesive energy versus lattice constant curve for fcc Holmium view 1077
Cohesive energy versus lattice constant curve for fcc Iodine view 1113
Cohesive energy versus lattice constant curve for fcc Indium view 1113
Cohesive energy versus lattice constant curve for fcc Iridium view 933
Cohesive energy versus lattice constant curve for fcc Potassium view 1077
Cohesive energy versus lattice constant curve for fcc Krypton view 1077
Cohesive energy versus lattice constant curve for fcc Lanthanum view 1220
Cohesive energy versus lattice constant curve for fcc Lithium view 897
Cohesive energy versus lattice constant curve for fcc Lawrencium view 1113
Cohesive energy versus lattice constant curve for fcc Lutetium view 1077
Cohesive energy versus lattice constant curve for fcc Mendelevium view 1041
Cohesive energy versus lattice constant curve for fcc Magnesium view 1220
Cohesive energy versus lattice constant curve for fcc Manganese view 1256
Cohesive energy versus lattice constant curve for fcc Molybdenum view 1077
Cohesive energy versus lattice constant curve for fcc Nitrogen view 1041
Cohesive energy versus lattice constant curve for fcc Sodium view 1113
Cohesive energy versus lattice constant curve for fcc Niobium view 1220
Cohesive energy versus lattice constant curve for fcc Neodymium view 1077
Cohesive energy versus lattice constant curve for fcc Neon view 1256
Cohesive energy versus lattice constant curve for fcc Nickel view 1077
Cohesive energy versus lattice constant curve for fcc Nobelium view 1077
Cohesive energy versus lattice constant curve for fcc Neptunium view 1148
Cohesive energy versus lattice constant curve for fcc Oxygen view 1148
Cohesive energy versus lattice constant curve for fcc Osmium view 1436
Cohesive energy versus lattice constant curve for fcc Phosphorus view 1077
Cohesive energy versus lattice constant curve for fcc Protactinium view 969
Cohesive energy versus lattice constant curve for fcc Lead view 897
Cohesive energy versus lattice constant curve for fcc Palladium view 1113
Cohesive energy versus lattice constant curve for fcc Promethium view 933
Cohesive energy versus lattice constant curve for fcc Polonium view 1041
Cohesive energy versus lattice constant curve for fcc Praseodymium view 1113
Cohesive energy versus lattice constant curve for fcc Platinum view 969
Cohesive energy versus lattice constant curve for fcc Plutonium view 1256
Cohesive energy versus lattice constant curve for fcc Radium view 933
Cohesive energy versus lattice constant curve for fcc Rubidium view 1005
Cohesive energy versus lattice constant curve for fcc Rhenium view 1005
Cohesive energy versus lattice constant curve for fcc Rhodium view 1148
Cohesive energy versus lattice constant curve for fcc Radon view 1148
Cohesive energy versus lattice constant curve for fcc Ruthenium view 933
Cohesive energy versus lattice constant curve for fcc Sulfur view 1148
Cohesive energy versus lattice constant curve for fcc Antimony view 1148
Cohesive energy versus lattice constant curve for fcc Scandium view 1113
Cohesive energy versus lattice constant curve for fcc Selenium view 1005
Cohesive energy versus lattice constant curve for fcc Silicon view 969
Cohesive energy versus lattice constant curve for fcc Samarium view 1005
Cohesive energy versus lattice constant curve for fcc Tin view 897
Cohesive energy versus lattice constant curve for fcc Strontium view 861
Cohesive energy versus lattice constant curve for fcc Tantalum view 969
Cohesive energy versus lattice constant curve for fcc Terbium view 1113
Cohesive energy versus lattice constant curve for fcc Technetium view 1041
Cohesive energy versus lattice constant curve for fcc Tellurium view 1077
Cohesive energy versus lattice constant curve for fcc Thorium view 1220
Cohesive energy versus lattice constant curve for fcc Titanium view 1077
Cohesive energy versus lattice constant curve for fcc Thallium view 1292
Cohesive energy versus lattice constant curve for fcc Thulium view 1148
Cohesive energy versus lattice constant curve for fcc Uranium view 1113
Cohesive energy versus lattice constant curve for fcc Vanadium view 1148
Cohesive energy versus lattice constant curve for fcc Tungsten view 1077
Cohesive energy versus lattice constant curve for fcc Xenon view 1148
Cohesive energy versus lattice constant curve for fcc Yttrium view 1148
Cohesive energy versus lattice constant curve for fcc Ytterbium view 1148
Cohesive energy versus lattice constant curve for fcc Zinc view 1041
Cohesive energy versus lattice constant curve for fcc Zirconium view 1113
Cohesive energy versus lattice constant curve for sc Actinium view 1148
Cohesive energy versus lattice constant curve for sc Silver view 1184
Cohesive energy versus lattice constant curve for sc Aluminum view 1077
Cohesive energy versus lattice constant curve for sc Americium view 1005
Cohesive energy versus lattice constant curve for sc Argon view 1148
Cohesive energy versus lattice constant curve for sc Arsenic view 1184
Cohesive energy versus lattice constant curve for sc Astatine view 1041
Cohesive energy versus lattice constant curve for sc Gold view 1041
Cohesive energy versus lattice constant curve for sc Boron view 1077
Cohesive energy versus lattice constant curve for sc Barium view 969
Cohesive energy versus lattice constant curve for sc Beryllium view 969
Cohesive energy versus lattice constant curve for sc Bismuth view 1041
Cohesive energy versus lattice constant curve for sc Berkelium view 1148
Cohesive energy versus lattice constant curve for sc Bromine view 1220
Cohesive energy versus lattice constant curve for sc Carbon view 1077
Cohesive energy versus lattice constant curve for sc Calcium view 1077
Cohesive energy versus lattice constant curve for sc Cadmium view 1077
Cohesive energy versus lattice constant curve for sc Cerium view 1005
Cohesive energy versus lattice constant curve for sc Californium view 1148
Cohesive energy versus lattice constant curve for sc Chlorine view 1041
Cohesive energy versus lattice constant curve for sc Curium view 1005
Cohesive energy versus lattice constant curve for sc Cobalt view 1184
Cohesive energy versus lattice constant curve for sc Chromium view 1077
Cohesive energy versus lattice constant curve for sc Cesium view 1005
Cohesive energy versus lattice constant curve for sc Copper view 1220
Cohesive energy versus lattice constant curve for sc Dysprosium view 1113
Cohesive energy versus lattice constant curve for sc Erbium view 1292
Cohesive energy versus lattice constant curve for sc Einsteinium view 1005
Cohesive energy versus lattice constant curve for sc Europium view 933
Cohesive energy versus lattice constant curve for sc Fluorine view 1184
Cohesive energy versus lattice constant curve for sc Iron view 969
Cohesive energy versus lattice constant curve for sc Fermium view 1113
Cohesive energy versus lattice constant curve for sc Francium view 1005
Cohesive energy versus lattice constant curve for sc Gallium view 1041
Cohesive energy versus lattice constant curve for sc Gadolinium view 933
Cohesive energy versus lattice constant curve for sc Germanium view 1148
Cohesive energy versus lattice constant curve for sc Helium view 1005
Cohesive energy versus lattice constant curve for sc Hafnium view 1220
Cohesive energy versus lattice constant curve for sc Mercury view 1077
Cohesive energy versus lattice constant curve for sc Holmium view 969
Cohesive energy versus lattice constant curve for sc Iodine view 1005
Cohesive energy versus lattice constant curve for sc Indium view 1041
Cohesive energy versus lattice constant curve for sc Iridium view 1005
Cohesive energy versus lattice constant curve for sc Potassium view 1041
Cohesive energy versus lattice constant curve for sc Krypton view 1005
Cohesive energy versus lattice constant curve for sc Lanthanum view 933
Cohesive energy versus lattice constant curve for sc Lithium view 933
Cohesive energy versus lattice constant curve for sc Lawrencium view 933
Cohesive energy versus lattice constant curve for sc Lutetium view 1113
Cohesive energy versus lattice constant curve for sc Mendelevium view 1005
Cohesive energy versus lattice constant curve for sc Magnesium view 1113
Cohesive energy versus lattice constant curve for sc Manganese view 933
Cohesive energy versus lattice constant curve for sc Molybdenum view 1220
Cohesive energy versus lattice constant curve for sc Nitrogen view 1148
Cohesive energy versus lattice constant curve for sc Sodium view 1005
Cohesive energy versus lattice constant curve for sc Niobium view 1220
Cohesive energy versus lattice constant curve for sc Neodymium view 861
Cohesive energy versus lattice constant curve for sc Neon view 1077
Cohesive energy versus lattice constant curve for sc Nickel view 933
Cohesive energy versus lattice constant curve for sc Nobelium view 1041
Cohesive energy versus lattice constant curve for sc Neptunium view 861
Cohesive energy versus lattice constant curve for sc Oxygen view 1077
Cohesive energy versus lattice constant curve for sc Osmium view 1041
Cohesive energy versus lattice constant curve for sc Phosphorus view 1148
Cohesive energy versus lattice constant curve for sc Protactinium view 861
Cohesive energy versus lattice constant curve for sc Lead view 1077
Cohesive energy versus lattice constant curve for sc Palladium view 1005
Cohesive energy versus lattice constant curve for sc Promethium view 969
Cohesive energy versus lattice constant curve for sc Polonium view 1077
Cohesive energy versus lattice constant curve for sc Praseodymium view 1184
Cohesive energy versus lattice constant curve for sc Platinum view 1005
Cohesive energy versus lattice constant curve for sc Plutonium view 1005
Cohesive energy versus lattice constant curve for sc Radium view 1005
Cohesive energy versus lattice constant curve for sc Rubidium view 933
Cohesive energy versus lattice constant curve for sc Rhenium view 1041
Cohesive energy versus lattice constant curve for sc Rhodium view 1148
Cohesive energy versus lattice constant curve for sc Radon view 1005
Cohesive energy versus lattice constant curve for sc Ruthenium view 861
Cohesive energy versus lattice constant curve for sc Sulfur view 1292
Cohesive energy versus lattice constant curve for sc Antimony view 1041
Cohesive energy versus lattice constant curve for sc Scandium view 1005
Cohesive energy versus lattice constant curve for sc Selenium view 969
Cohesive energy versus lattice constant curve for sc Silicon view 1184
Cohesive energy versus lattice constant curve for sc Samarium view 861
Cohesive energy versus lattice constant curve for sc Tin view 1077
Cohesive energy versus lattice constant curve for sc Strontium view 1041
Cohesive energy versus lattice constant curve for sc Tantalum view 1005
Cohesive energy versus lattice constant curve for sc Terbium view 1113
Cohesive energy versus lattice constant curve for sc Technetium view 1041
Cohesive energy versus lattice constant curve for sc Tellurium view 1077
Cohesive energy versus lattice constant curve for sc Thorium view 1077
Cohesive energy versus lattice constant curve for sc Titanium view 1220
Cohesive energy versus lattice constant curve for sc Thallium view 933
Cohesive energy versus lattice constant curve for sc Thulium view 933
Cohesive energy versus lattice constant curve for sc Uranium view 1077
Cohesive energy versus lattice constant curve for sc Vanadium view 1077
Cohesive energy versus lattice constant curve for sc Tungsten view 1113
Cohesive energy versus lattice constant curve for sc Xenon view 1005
Cohesive energy versus lattice constant curve for sc Yttrium view 897
Cohesive energy versus lattice constant curve for sc Ytterbium view 1077
Cohesive energy versus lattice constant curve for sc Zinc view 1005
Cohesive energy versus lattice constant curve for sc Zirconium view 1041


Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
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 Ac at zero temperature view 1364
Elastic constants for bcc Ag at zero temperature view 1148
Elastic constants for bcc Al at zero temperature view 1507
Elastic constants for bcc Am at zero temperature view 1220
Elastic constants for bcc Ar at zero temperature view 1974
Elastic constants for bcc As at zero temperature view 1400
Elastic constants for bcc At at zero temperature view 2046
Elastic constants for bcc Au at zero temperature view 1579
Elastic constants for bcc B at zero temperature view 1436
Elastic constants for bcc Ba at zero temperature view 1364
Elastic constants for bcc Be at zero temperature view 1436
Elastic constants for bcc Bi at zero temperature view 1651
Elastic constants for bcc Bk at zero temperature view 1759
Elastic constants for bcc Br at zero temperature view 1651
Elastic constants for bcc C at zero temperature view 1400
Elastic constants for bcc Ca at zero temperature view 1579
Elastic constants for bcc Cd at zero temperature view 1651
Elastic constants for bcc Ce at zero temperature view 1364
Elastic constants for bcc Cf at zero temperature view 1436
Elastic constants for bcc Cl at zero temperature view 1507
Elastic constants for bcc Cm at zero temperature view 1794
Elastic constants for bcc Co at zero temperature view 1436
Elastic constants for bcc Cr at zero temperature view 1364
Elastic constants for bcc Cs at zero temperature view 1436
Elastic constants for bcc Cu at zero temperature view 1651
Elastic constants for bcc Dy at zero temperature view 1615
Elastic constants for bcc Er at zero temperature view 1328
Elastic constants for bcc Es at zero temperature view 1723
Elastic constants for bcc Eu at zero temperature view 1938
Elastic constants for bcc F at zero temperature view 1579
Elastic constants for bcc Fe at zero temperature view 1723
Elastic constants for bcc Fm at zero temperature view 1364
Elastic constants for bcc Fr at zero temperature view 1507
Elastic constants for bcc Ga at zero temperature view 1615
Elastic constants for bcc Gd at zero temperature view 1400
Elastic constants for bcc Ge at zero temperature view 1436
Elastic constants for bcc H at zero temperature view 1507
Elastic constants for bcc He at zero temperature view 1328
Elastic constants for bcc Hf at zero temperature view 1507
Elastic constants for bcc Hg at zero temperature view 1328
Elastic constants for bcc Ho at zero temperature view 1364
Elastic constants for bcc I at zero temperature view 1400
Elastic constants for bcc In at zero temperature view 1579
Elastic constants for bcc Ir at zero temperature view 1579
Elastic constants for bcc K at zero temperature view 1364
Elastic constants for bcc Kr at zero temperature view 1436
Elastic constants for bcc La at zero temperature view 1364
Elastic constants for bcc Li at zero temperature view 1974
Elastic constants for bcc Lr at zero temperature view 1723
Elastic constants for bcc Lu at zero temperature view 1723
Elastic constants for bcc Md at zero temperature view 1579
Elastic constants for bcc Mg at zero temperature view 1400
Elastic constants for bcc Mn at zero temperature view 1256
Elastic constants for bcc Mo at zero temperature view 1794
Elastic constants for bcc N at zero temperature view 1579
Elastic constants for bcc Na at zero temperature view 1615
Elastic constants for bcc Nb at zero temperature view 2153
Elastic constants for bcc Nd at zero temperature view 1651
Elastic constants for bcc Ne at zero temperature view 1256
Elastic constants for bcc Ni at zero temperature view 1400
Elastic constants for bcc No at zero temperature view 1364
Elastic constants for bcc Np at zero temperature view 1364
Elastic constants for bcc O at zero temperature view 1400
Elastic constants for bcc Os at zero temperature view 1579
Elastic constants for bcc P at zero temperature view 1579
Elastic constants for bcc Pa at zero temperature view 1292
Elastic constants for bcc Pb at zero temperature view 1400
Elastic constants for bcc Pd at zero temperature view 1543
Elastic constants for bcc Pm at zero temperature view 1794
Elastic constants for bcc Po at zero temperature view 1651
Elastic constants for bcc Pr at zero temperature view 1364
Elastic constants for bcc Pt at zero temperature view 1507
Elastic constants for bcc Pu at zero temperature view 1723
Elastic constants for bcc Ra at zero temperature view 1794
Elastic constants for bcc Rb at zero temperature view 1507
Elastic constants for bcc Re at zero temperature view 1507
Elastic constants for bcc Rh at zero temperature view 1794
Elastic constants for bcc Rn at zero temperature view 1436
Elastic constants for bcc Ru at zero temperature view 1507
Elastic constants for bcc S at zero temperature view 1651
Elastic constants for bcc Sb at zero temperature view 1579
Elastic constants for bcc Sc at zero temperature view 1364
Elastic constants for bcc Se at zero temperature view 1723
Elastic constants for bcc Si at zero temperature view 1507
Elastic constants for bcc Sm at zero temperature view 1543
Elastic constants for bcc Sn at zero temperature view 1507
Elastic constants for bcc Sr at zero temperature view 1794
Elastic constants for bcc Ta at zero temperature view 1328
Elastic constants for bcc Tb at zero temperature view 1687
Elastic constants for bcc Tc at zero temperature view 1400
Elastic constants for bcc Te at zero temperature view 1687
Elastic constants for bcc Th at zero temperature view 1543
Elastic constants for bcc Ti at zero temperature view 1364
Elastic constants for bcc Tl at zero temperature view 1220
Elastic constants for bcc Tm at zero temperature view 1292
Elastic constants for bcc U at zero temperature view 1364
Elastic constants for bcc V at zero temperature view 1579
Elastic constants for bcc W at zero temperature view 1794
Elastic constants for bcc Xe at zero temperature view 1651
Elastic constants for bcc Y at zero temperature view 1651
Elastic constants for bcc Yb at zero temperature view 1364
Elastic constants for bcc Zn at zero temperature view 1938
Elastic constants for bcc Zr at zero temperature view 1579
Elastic constants for fcc Ac at zero temperature view 1651
Elastic constants for fcc Ag at zero temperature view 1436
Elastic constants for fcc Al at zero temperature view 1651
Elastic constants for fcc Am at zero temperature view 1579
Elastic constants for fcc Ar at zero temperature view 1651
Elastic constants for fcc As at zero temperature view 1507
Elastic constants for fcc At at zero temperature view 2010
Elastic constants for fcc Au at zero temperature view 1436
Elastic constants for fcc B at zero temperature view 1436
Elastic constants for fcc Ba at zero temperature view 1866
Elastic constants for fcc Be at zero temperature view 1328
Elastic constants for fcc Bi at zero temperature view 1794
Elastic constants for fcc Bk at zero temperature view 1364
Elastic constants for fcc Br at zero temperature view 1436
Elastic constants for fcc C at zero temperature view 1471
Elastic constants for fcc Ca at zero temperature view 1579
Elastic constants for fcc Cd at zero temperature view 1723
Elastic constants for fcc Ce at zero temperature view 1615
Elastic constants for fcc Cf at zero temperature view 1507
Elastic constants for fcc Cl at zero temperature view 1579
Elastic constants for fcc Cm at zero temperature view 1579
Elastic constants for fcc Co at zero temperature view 1651
Elastic constants for fcc Cr at zero temperature view 1866
Elastic constants for fcc Cs at zero temperature view 1436
Elastic constants for fcc Cu at zero temperature view 1436
Elastic constants for fcc Dy at zero temperature view 1579
Elastic constants for fcc Er at zero temperature view 1651
Elastic constants for fcc Es at zero temperature view 1651
Elastic constants for fcc Eu at zero temperature view 2189
Elastic constants for fcc F at zero temperature view 1866
Elastic constants for fcc Fe at zero temperature view 1687
Elastic constants for fcc Fm at zero temperature view 1507
Elastic constants for fcc Fr at zero temperature view 1400
Elastic constants for fcc Ga at zero temperature view 1759
Elastic constants for fcc Gd at zero temperature view 1723
Elastic constants for fcc Ge at zero temperature view 1651
Elastic constants for fcc H at zero temperature view 1579
Elastic constants for fcc He at zero temperature view 1507
Elastic constants for fcc Hf at zero temperature view 1507
Elastic constants for fcc Hg at zero temperature view 1436
Elastic constants for fcc Ho at zero temperature view 1938
Elastic constants for fcc I at zero temperature view 1471
Elastic constants for fcc In at zero temperature view 1579
Elastic constants for fcc Ir at zero temperature view 1651
Elastic constants for fcc K at zero temperature view 1543
Elastic constants for fcc Kr at zero temperature view 1400
Elastic constants for fcc La at zero temperature view 1938
Elastic constants for fcc Li at zero temperature view 1615
Elastic constants for fcc Lr at zero temperature view 1651
Elastic constants for fcc Lu at zero temperature view 1974
Elastic constants for fcc Md at zero temperature view 1507
Elastic constants for fcc Mg at zero temperature view 1651
Elastic constants for fcc Mn at zero temperature view 1543
Elastic constants for fcc Mo at zero temperature view 1974
Elastic constants for fcc N at zero temperature view 1615
Elastic constants for fcc Na at zero temperature view 1723
Elastic constants for fcc Nb at zero temperature view 1292
Elastic constants for fcc Nd at zero temperature view 1328
Elastic constants for fcc Ne at zero temperature view 1794
Elastic constants for fcc Ni at zero temperature view 1651
Elastic constants for fcc No at zero temperature view 1651
Elastic constants for fcc Np at zero temperature view 1543
Elastic constants for fcc O at zero temperature view 1579
Elastic constants for fcc Os at zero temperature view 1866
Elastic constants for fcc P at zero temperature view 1471
Elastic constants for fcc Pa at zero temperature view 1471
Elastic constants for fcc Pb at zero temperature view 1543
Elastic constants for fcc Pd at zero temperature view 1579
Elastic constants for fcc Pm at zero temperature view 1400
Elastic constants for fcc Po at zero temperature view 2297
Elastic constants for fcc Pr at zero temperature view 1830
Elastic constants for fcc Pt at zero temperature view 1723
Elastic constants for fcc Pu at zero temperature view 2082
Elastic constants for fcc Ra at zero temperature view 1615
Elastic constants for fcc Rb at zero temperature view 1651
Elastic constants for fcc Re at zero temperature view 1436
Elastic constants for fcc Rh at zero temperature view 1615
Elastic constants for fcc Rn at zero temperature view 1436
Elastic constants for fcc Ru at zero temperature view 1507
Elastic constants for fcc S at zero temperature view 1471
Elastic constants for fcc Sb at zero temperature view 1400
Elastic constants for fcc Sc at zero temperature view 1938
Elastic constants for fcc Se at zero temperature view 1866
Elastic constants for fcc Si at zero temperature view 2010
Elastic constants for fcc Sm at zero temperature view 1436
Elastic constants for fcc Sn at zero temperature view 1794
Elastic constants for fcc Sr at zero temperature view 1759
Elastic constants for fcc Ta at zero temperature view 1364
Elastic constants for fcc Tb at zero temperature view 1507
Elastic constants for fcc Tc at zero temperature view 1902
Elastic constants for fcc Te at zero temperature view 1794
Elastic constants for fcc Th at zero temperature view 1615
Elastic constants for fcc Ti at zero temperature view 1651
Elastic constants for fcc Tl at zero temperature view 1543
Elastic constants for fcc Tm at zero temperature view 1507
Elastic constants for fcc U at zero temperature view 1436
Elastic constants for fcc V at zero temperature view 1938
Elastic constants for fcc W at zero temperature view 1579
Elastic constants for fcc Xe at zero temperature view 1471
Elastic constants for fcc Y at zero temperature view 1579
Elastic constants for fcc Yb at zero temperature view 2082
Elastic constants for fcc Zn at zero temperature view 1364
Elastic constants for fcc Zr at zero temperature view 1507
Elastic constants for sc Ac at zero temperature view 1436
Elastic constants for sc Ag at zero temperature view 1364
Elastic constants for sc Al at zero temperature view 1471
Elastic constants for sc Am at zero temperature view 1292
Elastic constants for sc Ar at zero temperature view 1507
Elastic constants for sc As at zero temperature view 1256
Elastic constants for sc At at zero temperature view 1579
Elastic constants for sc Au at zero temperature view 1436
Elastic constants for sc B at zero temperature view 1651
Elastic constants for sc Ba at zero temperature view 1723
Elastic constants for sc Be at zero temperature view 1328
Elastic constants for sc Bi at zero temperature view 1364
Elastic constants for sc Bk at zero temperature view 1615
Elastic constants for sc Br at zero temperature view 1436
Elastic constants for sc C at zero temperature view 1436
Elastic constants for sc Ca at zero temperature view 1364
Elastic constants for sc Cd at zero temperature view 1830
Elastic constants for sc Ce at zero temperature view 1579
Elastic constants for sc Cf at zero temperature view 1436
Elastic constants for sc Cl at zero temperature view 1400
Elastic constants for sc Cm at zero temperature view 1220
Elastic constants for sc Co at zero temperature view 1543
Elastic constants for sc Cr at zero temperature view 2153
Elastic constants for sc Cs at zero temperature view 1256
Elastic constants for sc Cu at zero temperature view 1651
Elastic constants for sc Dy at zero temperature view 1830
Elastic constants for sc Er at zero temperature view 1400
Elastic constants for sc Es at zero temperature view 1507
Elastic constants for sc Eu at zero temperature view 1723
Elastic constants for sc F at zero temperature view 1400
Elastic constants for sc Fe at zero temperature view 1615
Elastic constants for sc Fm at zero temperature view 1436
Elastic constants for sc Fr at zero temperature view 1651
Elastic constants for sc Ga at zero temperature view 1507
Elastic constants for sc Gd at zero temperature view 1328
Elastic constants for sc Ge at zero temperature view 1543
Elastic constants for sc H at zero temperature view 1148
Elastic constants for sc He at zero temperature view 1436
Elastic constants for sc Hf at zero temperature view 1400
Elastic constants for sc Hg at zero temperature view 1579
Elastic constants for sc Ho at zero temperature view 1543
Elastic constants for sc I at zero temperature view 1471
Elastic constants for sc In at zero temperature view 1507
Elastic constants for sc Ir at zero temperature view 1723
Elastic constants for sc K at zero temperature view 1364
Elastic constants for sc Kr at zero temperature view 1400
Elastic constants for sc La at zero temperature view 1113
Elastic constants for sc Li at zero temperature view 1436
Elastic constants for sc Lr at zero temperature view 1543
Elastic constants for sc Lu at zero temperature view 1292
Elastic constants for sc Md at zero temperature view 1579
Elastic constants for sc Mg at zero temperature view 1507
Elastic constants for sc Mn at zero temperature view 1436
Elastic constants for sc Mo at zero temperature view 1723
Elastic constants for sc N at zero temperature view 1436
Elastic constants for sc Na at zero temperature view 1507
Elastic constants for sc Nb at zero temperature view 1328
Elastic constants for sc Nd at zero temperature view 1256
Elastic constants for sc Ne at zero temperature view 1866
Elastic constants for sc Ni at zero temperature view 1364
Elastic constants for sc No at zero temperature view 1364
Elastic constants for sc Np at zero temperature view 1794
Elastic constants for sc O at zero temperature view 1328
Elastic constants for sc Os at zero temperature view 1723
Elastic constants for sc P at zero temperature view 1543
Elastic constants for sc Pa at zero temperature view 1256
Elastic constants for sc Pb at zero temperature view 1436
Elastic constants for sc Pd at zero temperature view 1579
Elastic constants for sc Pm at zero temperature view 1436
Elastic constants for sc Po at zero temperature view 1436
Elastic constants for sc Pr at zero temperature view 1651
Elastic constants for sc Pt at zero temperature view 1507
Elastic constants for sc Pu at zero temperature view 1687
Elastic constants for sc Ra at zero temperature view 1651
Elastic constants for sc Rb at zero temperature view 1579
Elastic constants for sc Re at zero temperature view 1292
Elastic constants for sc Rh at zero temperature view 1651
Elastic constants for sc Rn at zero temperature view 1328
Elastic constants for sc Ru at zero temperature view 1328
Elastic constants for sc S at zero temperature view 1507
Elastic constants for sc Sb at zero temperature view 1687
Elastic constants for sc Sc at zero temperature view 1292
Elastic constants for sc Se at zero temperature view 1543
Elastic constants for sc Si at zero temperature view 1292
Elastic constants for sc Sm at zero temperature view 1364
Elastic constants for sc Sn at zero temperature view 1507
Elastic constants for sc Sr at zero temperature view 1579
Elastic constants for sc Ta at zero temperature view 1328
Elastic constants for sc Tb at zero temperature view 1364
Elastic constants for sc Tc at zero temperature view 1400
Elastic constants for sc Te at zero temperature view 1543
Elastic constants for sc Th at zero temperature view 1543
Elastic constants for sc Ti at zero temperature view 1687
Elastic constants for sc Tl at zero temperature view 1113
Elastic constants for sc Tm at zero temperature view 1220
Elastic constants for sc U at zero temperature view 1292
Elastic constants for sc V at zero temperature view 1651
Elastic constants for sc W at zero temperature view 1723
Elastic constants for sc Xe at zero temperature view 1292
Elastic constants for sc Y at zero temperature view 1364
Elastic constants for sc Yb at zero temperature view 1866
Elastic constants for sc Zn at zero temperature view 1507
Elastic constants for sc Zr at zero temperature view 1759


Classical and first strain gradient elastic constants for simple lattices

Creators: Nikhil Chandra Admal
Contributor: Admal
Publication Year: 2016
DOI: https://doi.org/

The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
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)
Classical and first strain gradient elastic constants for bcc iron view 431
Classical and first strain gradient elastic constants for bcc iron view 538
Classical and first strain gradient elastic constants for bcc tungsten view 431
Classical and first strain gradient elastic constants for fcc aluminum view 718
Classical and first strain gradient elastic constants for fcc copper view 431


Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
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 hcp Ac at zero temperature view 1794
Elastic constants for hcp Ag at zero temperature view 1651
Elastic constants for hcp Al at zero temperature view 1579
Elastic constants for hcp Am at zero temperature view 1687
Elastic constants for hcp Ar at zero temperature view 1974
Elastic constants for hcp As at zero temperature view 1543
Elastic constants for hcp At at zero temperature view 1436
Elastic constants for hcp Au at zero temperature view 1866
Elastic constants for hcp B at zero temperature view 1687
Elastic constants for hcp Ba at zero temperature view 1938
Elastic constants for hcp Be at zero temperature view 1436
Elastic constants for hcp Bi at zero temperature view 2010
Elastic constants for hcp Bk at zero temperature view 1723
Elastic constants for hcp Br at zero temperature view 1507
Elastic constants for hcp C at zero temperature view 1579
Elastic constants for hcp Ca at zero temperature view 2010
Elastic constants for hcp Cd at zero temperature view 1723
Elastic constants for hcp Ce at zero temperature view 1794
Elastic constants for hcp Cf at zero temperature view 1687
Elastic constants for hcp Cl at zero temperature view 2333
Elastic constants for hcp Cm at zero temperature view 1615
Elastic constants for hcp Co at zero temperature view 1723
Elastic constants for hcp Cr at zero temperature view 2046
Elastic constants for hcp Cs at zero temperature view 1723
Elastic constants for hcp Cu at zero temperature view 1759
Elastic constants for hcp Dy at zero temperature view 1902
Elastic constants for hcp Er at zero temperature view 1974
Elastic constants for hcp Es at zero temperature view 1759
Elastic constants for hcp Eu at zero temperature view 1794
Elastic constants for hcp F at zero temperature view 1723
Elastic constants for hcp Fe at zero temperature view 1938
Elastic constants for hcp Fm at zero temperature view 1615
Elastic constants for hcp Ga at zero temperature view 1794
Elastic constants for hcp Gd at zero temperature view 1400
Elastic constants for hcp Ge at zero temperature view 1436
Elastic constants for hcp H at zero temperature view 1148
Elastic constants for hcp He at zero temperature view 1507
Elastic constants for hcp Hf at zero temperature view 1507
Elastic constants for hcp Hg at zero temperature view 2082
Elastic constants for hcp Ho at zero temperature view 1579
Elastic constants for hcp I at zero temperature view 1615
Elastic constants for hcp In at zero temperature view 1579
Elastic constants for hcp Ir at zero temperature view 1794
Elastic constants for hcp K at zero temperature view 1759
Elastic constants for hcp Kr at zero temperature view 1974
Elastic constants for hcp La at zero temperature view 1687
Elastic constants for hcp Li at zero temperature view 1651
Elastic constants for hcp Lr at zero temperature view 1436
Elastic constants for hcp Lu at zero temperature view 1651
Elastic constants for hcp Md at zero temperature view 1507
Elastic constants for hcp Mg at zero temperature view 1579
Elastic constants for hcp Mn at zero temperature view 1723
Elastic constants for hcp Mo at zero temperature view 2153
Elastic constants for hcp N at zero temperature view 1794
Elastic constants for hcp Na at zero temperature view 1830
Elastic constants for hcp Nb at zero temperature view 1651
Elastic constants for hcp Nd at zero temperature view 1507
Elastic constants for hcp Ne at zero temperature view 1723
Elastic constants for hcp Ni at zero temperature view 1507
Elastic constants for hcp No at zero temperature view 1759
Elastic constants for hcp Np at zero temperature view 1364
Elastic constants for hcp O at zero temperature view 1651
Elastic constants for hcp Os at zero temperature view 1436
Elastic constants for hcp P at zero temperature view 1794
Elastic constants for hcp Pa at zero temperature view 1579
Elastic constants for hcp Pb at zero temperature view 1902
Elastic constants for hcp Pd at zero temperature view 1471
Elastic constants for hcp Pm at zero temperature view 1579
Elastic constants for hcp Po at zero temperature view 1436
Elastic constants for hcp Pr at zero temperature view 2333
Elastic constants for hcp Pt at zero temperature view 1543
Elastic constants for hcp Pu at zero temperature view 1866
Elastic constants for hcp Ra at zero temperature view 1436
Elastic constants for hcp Rb at zero temperature view 1579
Elastic constants for hcp Re at zero temperature view 1651
Elastic constants for hcp Rh at zero temperature view 1364
Elastic constants for hcp Rn at zero temperature view 1794
Elastic constants for hcp Ru at zero temperature view 1579
Elastic constants for hcp S at zero temperature view 1794
Elastic constants for hcp Sb at zero temperature view 1830
Elastic constants for hcp Sc at zero temperature view 1794
Elastic constants for hcp Se at zero temperature view 1651
Elastic constants for hcp Si at zero temperature view 1974
Elastic constants for hcp Sm at zero temperature view 1651
Elastic constants for hcp Sn at zero temperature view 1543
Elastic constants for hcp Sr at zero temperature view 2046
Elastic constants for hcp Ta at zero temperature view 1759
Elastic constants for hcp Tb at zero temperature view 1651
Elastic constants for hcp Tc at zero temperature view 1543
Elastic constants for hcp Te at zero temperature view 1687
Elastic constants for hcp Th at zero temperature view 1866
Elastic constants for hcp Ti at zero temperature view 1651
Elastic constants for hcp Tl at zero temperature view 1723
Elastic constants for hcp Tm at zero temperature view 1436
Elastic constants for hcp U at zero temperature view 1579
Elastic constants for hcp V at zero temperature view 1759
Elastic constants for hcp W at zero temperature view 1866
Elastic constants for hcp Xe at zero temperature view 1866
Elastic constants for hcp Y at zero temperature view 2153
Elastic constants for hcp Yb at zero temperature view 1400
Elastic constants for hcp Zn at zero temperature view 1292
Elastic constants for hcp Zr at zero temperature view 1759


LammpsExample2: energy-volume curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute an energy-volume curve (more specifically, a cohesive energy-lattice
constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given
species. The curve is computed for lattice constants ranging from a_min to a_max,
with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.
a_0 is typically approximately equal to the equilibrium lattice constant.). The precise
scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified
by two separate parameters passed from stdin. 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)
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon view 933
LammpsExample2_fcc_Ar: energy-volume curve of fcc Argon view 1220


LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon

Creators: Daniel Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/

This example Test Driver illustrates the use of LAMMPS to compute the equilibrium lattice spacing and cohesive energy of fcc argon using Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.
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)
LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon view 251


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

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2016
DOI: https://doi.org/

This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene view 108


Equilibrium lattice constants for bulk cubic structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

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 Ac view 861
Equilibrium zero-temperature lattice constant for bcc Ag view 682
Equilibrium zero-temperature lattice constant for bcc Al view 754
Equilibrium zero-temperature lattice constant for bcc Am view 897
Equilibrium zero-temperature lattice constant for bcc Ar view 861
Equilibrium zero-temperature lattice constant for bcc As view 718
Equilibrium zero-temperature lattice constant for bcc At view 933
Equilibrium zero-temperature lattice constant for bcc Au view 754
Equilibrium zero-temperature lattice constant for bcc B view 790
Equilibrium zero-temperature lattice constant for bcc Ba view 969
Equilibrium zero-temperature lattice constant for bcc Be view 790
Equilibrium zero-temperature lattice constant for bcc Bi view 933
Equilibrium zero-temperature lattice constant for bcc Bk view 754
Equilibrium zero-temperature lattice constant for bcc Br view 610
Equilibrium zero-temperature lattice constant for bcc C view 646
Equilibrium zero-temperature lattice constant for bcc Ca view 825
Equilibrium zero-temperature lattice constant for bcc Cd view 825
Equilibrium zero-temperature lattice constant for bcc Ce view 1005
Equilibrium zero-temperature lattice constant for bcc Cf view 754
Equilibrium zero-temperature lattice constant for bcc Cl view 754
Equilibrium zero-temperature lattice constant for bcc Cm view 754
Equilibrium zero-temperature lattice constant for bcc Co view 574
Equilibrium zero-temperature lattice constant for bcc Cr view 790
Equilibrium zero-temperature lattice constant for bcc Cs view 861
Equilibrium zero-temperature lattice constant for bcc Cu view 754
Equilibrium zero-temperature lattice constant for bcc Dy view 933
Equilibrium zero-temperature lattice constant for bcc Er view 897
Equilibrium zero-temperature lattice constant for bcc Es view 682
Equilibrium zero-temperature lattice constant for bcc Eu view 825
Equilibrium zero-temperature lattice constant for bcc F view 861
Equilibrium zero-temperature lattice constant for bcc Fe view 718
Equilibrium zero-temperature lattice constant for bcc Fm view 718
Equilibrium zero-temperature lattice constant for bcc Fr view 574
Equilibrium zero-temperature lattice constant for bcc Ga view 718
Equilibrium zero-temperature lattice constant for bcc Gd view 933
Equilibrium zero-temperature lattice constant for bcc Ge view 467
Equilibrium zero-temperature lattice constant for bcc H view 502
Equilibrium zero-temperature lattice constant for bcc He view 790
Equilibrium zero-temperature lattice constant for bcc Hf view 861
Equilibrium zero-temperature lattice constant for bcc Hg view 718
Equilibrium zero-temperature lattice constant for bcc Ho view 467
Equilibrium zero-temperature lattice constant for bcc I view 933
Equilibrium zero-temperature lattice constant for bcc In view 790
Equilibrium zero-temperature lattice constant for bcc Ir view 790
Equilibrium zero-temperature lattice constant for bcc K view 1005
Equilibrium zero-temperature lattice constant for bcc Kr view 718
Equilibrium zero-temperature lattice constant for bcc La view 897
Equilibrium zero-temperature lattice constant for bcc Li view 646
Equilibrium zero-temperature lattice constant for bcc Lr view 897
Equilibrium zero-temperature lattice constant for bcc Lu view 610
Equilibrium zero-temperature lattice constant for bcc Md view 1005
Equilibrium zero-temperature lattice constant for bcc Mg view 574
Equilibrium zero-temperature lattice constant for bcc Mn view 718
Equilibrium zero-temperature lattice constant for bcc Mo view 861
Equilibrium zero-temperature lattice constant for bcc N view 718
Equilibrium zero-temperature lattice constant for bcc Na view 682
Equilibrium zero-temperature lattice constant for bcc Nb view 718
Equilibrium zero-temperature lattice constant for bcc Nd view 574
Equilibrium zero-temperature lattice constant for bcc Ne view 861
Equilibrium zero-temperature lattice constant for bcc Ni view 754
Equilibrium zero-temperature lattice constant for bcc No view 933
Equilibrium zero-temperature lattice constant for bcc Np view 718
Equilibrium zero-temperature lattice constant for bcc O view 1005
Equilibrium zero-temperature lattice constant for bcc Os view 574
Equilibrium zero-temperature lattice constant for bcc P view 861
Equilibrium zero-temperature lattice constant for bcc Pa view 790
Equilibrium zero-temperature lattice constant for bcc Pb view 718
Equilibrium zero-temperature lattice constant for bcc Pd view 933
Equilibrium zero-temperature lattice constant for bcc Pm view 1005
Equilibrium zero-temperature lattice constant for bcc Po view 718
Equilibrium zero-temperature lattice constant for bcc Pr view 718
Equilibrium zero-temperature lattice constant for bcc Pt view 754
Equilibrium zero-temperature lattice constant for bcc Pu view 718
Equilibrium zero-temperature lattice constant for bcc Ra view 825
Equilibrium zero-temperature lattice constant for bcc Rb view 825
Equilibrium zero-temperature lattice constant for bcc Re view 897
Equilibrium zero-temperature lattice constant for bcc Rh view 933
Equilibrium zero-temperature lattice constant for bcc Rn view 1113
Equilibrium zero-temperature lattice constant for bcc Ru view 825
Equilibrium zero-temperature lattice constant for bcc S view 825
Equilibrium zero-temperature lattice constant for bcc Sb view 682
Equilibrium zero-temperature lattice constant for bcc Sc view 897
Equilibrium zero-temperature lattice constant for bcc Se view 754
Equilibrium zero-temperature lattice constant for bcc Si view 754
Equilibrium zero-temperature lattice constant for bcc Sm view 754
Equilibrium zero-temperature lattice constant for bcc Sn view 969
Equilibrium zero-temperature lattice constant for bcc Sr view 754
Equilibrium zero-temperature lattice constant for bcc Ta view 861
Equilibrium zero-temperature lattice constant for bcc Tb view 825
Equilibrium zero-temperature lattice constant for bcc Tc view 574
Equilibrium zero-temperature lattice constant for bcc Te view 897
Equilibrium zero-temperature lattice constant for bcc Th view 933
Equilibrium zero-temperature lattice constant for bcc Ti view 1041
Equilibrium zero-temperature lattice constant for bcc Tl view 718
Equilibrium zero-temperature lattice constant for bcc Tm view 1041
Equilibrium zero-temperature lattice constant for bcc U view 610
Equilibrium zero-temperature lattice constant for bcc V view 933
Equilibrium zero-temperature lattice constant for bcc W view 897
Equilibrium zero-temperature lattice constant for bcc Xe view 718
Equilibrium zero-temperature lattice constant for bcc Y view 933
Equilibrium zero-temperature lattice constant for bcc Yb view 933
Equilibrium zero-temperature lattice constant for bcc Zn view 790
Equilibrium zero-temperature lattice constant for bcc Zr view 790
Equilibrium zero-temperature lattice constant for diamond Ac view 646
Equilibrium zero-temperature lattice constant for diamond Ag view 825
Equilibrium zero-temperature lattice constant for diamond Al view 933
Equilibrium zero-temperature lattice constant for diamond Am view 1077
Equilibrium zero-temperature lattice constant for diamond Ar view 897
Equilibrium zero-temperature lattice constant for diamond As view 933
Equilibrium zero-temperature lattice constant for diamond At view 969
Equilibrium zero-temperature lattice constant for diamond Au view 790
Equilibrium zero-temperature lattice constant for diamond B view 861
Equilibrium zero-temperature lattice constant for diamond Ba view 1005
Equilibrium zero-temperature lattice constant for diamond Be view 610
Equilibrium zero-temperature lattice constant for diamond Bi view 969
Equilibrium zero-temperature lattice constant for diamond Bk view 1077
Equilibrium zero-temperature lattice constant for diamond Br view 825
Equilibrium zero-temperature lattice constant for diamond C view 861
Equilibrium zero-temperature lattice constant for diamond Ca view 969
Equilibrium zero-temperature lattice constant for diamond Cd view 933
Equilibrium zero-temperature lattice constant for diamond Ce view 1148
Equilibrium zero-temperature lattice constant for diamond Cf view 754
Equilibrium zero-temperature lattice constant for diamond Cl view 754
Equilibrium zero-temperature lattice constant for diamond Cm view 1041
Equilibrium zero-temperature lattice constant for diamond Co view 933
Equilibrium zero-temperature lattice constant for diamond Cr view 610
Equilibrium zero-temperature lattice constant for diamond Cs view 933
Equilibrium zero-temperature lattice constant for diamond Cu view 897
Equilibrium zero-temperature lattice constant for diamond Dy view 861
Equilibrium zero-temperature lattice constant for diamond Er view 825
Equilibrium zero-temperature lattice constant for diamond Es view 897
Equilibrium zero-temperature lattice constant for diamond Eu view 718
Equilibrium zero-temperature lattice constant for diamond F view 825
Equilibrium zero-temperature lattice constant for diamond Fe view 682
Equilibrium zero-temperature lattice constant for diamond Fm view 861
Equilibrium zero-temperature lattice constant for diamond Fr view 1113
Equilibrium zero-temperature lattice constant for diamond Ga view 790
Equilibrium zero-temperature lattice constant for diamond Gd view 933
Equilibrium zero-temperature lattice constant for diamond Ge view 825
Equilibrium zero-temperature lattice constant for diamond H view 682
Equilibrium zero-temperature lattice constant for diamond He view 790
Equilibrium zero-temperature lattice constant for diamond Hf view 861
Equilibrium zero-temperature lattice constant for diamond Hg view 933
Equilibrium zero-temperature lattice constant for diamond Ho view 1148
Equilibrium zero-temperature lattice constant for diamond I view 682
Equilibrium zero-temperature lattice constant for diamond In view 861
Equilibrium zero-temperature lattice constant for diamond Ir view 897
Equilibrium zero-temperature lattice constant for diamond K view 718
Equilibrium zero-temperature lattice constant for diamond Kr view 718
Equilibrium zero-temperature lattice constant for diamond La view 1077
Equilibrium zero-temperature lattice constant for diamond Li view 1077
Equilibrium zero-temperature lattice constant for diamond Lr view 754
Equilibrium zero-temperature lattice constant for diamond Lu view 1041
Equilibrium zero-temperature lattice constant for diamond Md view 861
Equilibrium zero-temperature lattice constant for diamond Mg view 610
Equilibrium zero-temperature lattice constant for diamond Mn view 933
Equilibrium zero-temperature lattice constant for diamond Mo view 1041
Equilibrium zero-temperature lattice constant for diamond N view 646
Equilibrium zero-temperature lattice constant for diamond Na view 718
Equilibrium zero-temperature lattice constant for diamond Nb view 861
Equilibrium zero-temperature lattice constant for diamond Nd view 1041
Equilibrium zero-temperature lattice constant for diamond Ne view 861
Equilibrium zero-temperature lattice constant for diamond Ni view 897
Equilibrium zero-temperature lattice constant for diamond No view 861
Equilibrium zero-temperature lattice constant for diamond Np view 790
Equilibrium zero-temperature lattice constant for diamond O view 574
Equilibrium zero-temperature lattice constant for diamond Os view 646
Equilibrium zero-temperature lattice constant for diamond P view 933
Equilibrium zero-temperature lattice constant for diamond Pa view 718
Equilibrium zero-temperature lattice constant for diamond Pb view 861
Equilibrium zero-temperature lattice constant for diamond Pd view 861
Equilibrium zero-temperature lattice constant for diamond Pm view 790
Equilibrium zero-temperature lattice constant for diamond Po view 861
Equilibrium zero-temperature lattice constant for diamond Pr view 969
Equilibrium zero-temperature lattice constant for diamond Pt view 646
Equilibrium zero-temperature lattice constant for diamond Pu view 825
Equilibrium zero-temperature lattice constant for diamond Ra view 897
Equilibrium zero-temperature lattice constant for diamond Rb view 897
Equilibrium zero-temperature lattice constant for diamond Re view 610
Equilibrium zero-temperature lattice constant for diamond Rh view 718
Equilibrium zero-temperature lattice constant for diamond Rn view 574
Equilibrium zero-temperature lattice constant for diamond Ru view 1041
Equilibrium zero-temperature lattice constant for diamond S view 467
Equilibrium zero-temperature lattice constant for diamond Sb view 1005
Equilibrium zero-temperature lattice constant for diamond Sc view 1148
Equilibrium zero-temperature lattice constant for diamond Se view 790
Equilibrium zero-temperature lattice constant for diamond Si view 969
Equilibrium zero-temperature lattice constant for diamond Sm view 861
Equilibrium zero-temperature lattice constant for diamond Sn view 825
Equilibrium zero-temperature lattice constant for diamond Sr view 897
Equilibrium zero-temperature lattice constant for diamond Ta view 718
Equilibrium zero-temperature lattice constant for diamond Tb view 861
Equilibrium zero-temperature lattice constant for diamond Tc view 969
Equilibrium zero-temperature lattice constant for diamond Te view 790
Equilibrium zero-temperature lattice constant for diamond Th view 682
Equilibrium zero-temperature lattice constant for diamond Ti view 1005
Equilibrium zero-temperature lattice constant for diamond Tl view 861
Equilibrium zero-temperature lattice constant for diamond Tm view 933
Equilibrium zero-temperature lattice constant for diamond U view 825
Equilibrium zero-temperature lattice constant for diamond V view 1113
Equilibrium zero-temperature lattice constant for diamond W view 969
Equilibrium zero-temperature lattice constant for diamond Xe view 1005
Equilibrium zero-temperature lattice constant for diamond Y view 933
Equilibrium zero-temperature lattice constant for diamond Yb view 897
Equilibrium zero-temperature lattice constant for diamond Zn view 610
Equilibrium zero-temperature lattice constant for diamond Zr view 1113
Equilibrium zero-temperature lattice constant for fcc Ac view 933
Equilibrium zero-temperature lattice constant for fcc Ag view 790
Equilibrium zero-temperature lattice constant for fcc Al view 718
Equilibrium zero-temperature lattice constant for fcc Am view 969
Equilibrium zero-temperature lattice constant for fcc Ar view 825
Equilibrium zero-temperature lattice constant for fcc As view 861
Equilibrium zero-temperature lattice constant for fcc At view 825
Equilibrium zero-temperature lattice constant for fcc Au view 897
Equilibrium zero-temperature lattice constant for fcc B view 790
Equilibrium zero-temperature lattice constant for fcc Ba view 1005
Equilibrium zero-temperature lattice constant for fcc Be view 790
Equilibrium zero-temperature lattice constant for fcc Bi view 538
Equilibrium zero-temperature lattice constant for fcc Bk view 718
Equilibrium zero-temperature lattice constant for fcc Br view 574
Equilibrium zero-temperature lattice constant for fcc C view 538
Equilibrium zero-temperature lattice constant for fcc Ca view 790
Equilibrium zero-temperature lattice constant for fcc Cd view 610
Equilibrium zero-temperature lattice constant for fcc Ce view 790
Equilibrium zero-temperature lattice constant for fcc Cf view 1005
Equilibrium zero-temperature lattice constant for fcc Cl view 682
Equilibrium zero-temperature lattice constant for fcc Cm view 790
Equilibrium zero-temperature lattice constant for fcc Co view 825
Equilibrium zero-temperature lattice constant for fcc Cr view 825
Equilibrium zero-temperature lattice constant for fcc Cs view 825
Equilibrium zero-temperature lattice constant for fcc Cu view 718
Equilibrium zero-temperature lattice constant for fcc Dy view 790
Equilibrium zero-temperature lattice constant for fcc Er view 1005
Equilibrium zero-temperature lattice constant for fcc Es view 790
Equilibrium zero-temperature lattice constant for fcc Eu view 682
Equilibrium zero-temperature lattice constant for fcc F view 646
Equilibrium zero-temperature lattice constant for fcc Fe view 790
Equilibrium zero-temperature lattice constant for fcc Fm view 861
Equilibrium zero-temperature lattice constant for fcc Fr view 1005
Equilibrium zero-temperature lattice constant for fcc Ga view 718
Equilibrium zero-temperature lattice constant for fcc Gd view 1077
Equilibrium zero-temperature lattice constant for fcc Ge view 969
Equilibrium zero-temperature lattice constant for fcc H view 825
Equilibrium zero-temperature lattice constant for fcc He view 754
Equilibrium zero-temperature lattice constant for fcc Hf view 1077
Equilibrium zero-temperature lattice constant for fcc Hg view 861
Equilibrium zero-temperature lattice constant for fcc Ho view 718
Equilibrium zero-temperature lattice constant for fcc I view 1041
Equilibrium zero-temperature lattice constant for fcc In view 1077
Equilibrium zero-temperature lattice constant for fcc Ir view 933
Equilibrium zero-temperature lattice constant for fcc K view 646
Equilibrium zero-temperature lattice constant for fcc Kr view 754
Equilibrium zero-temperature lattice constant for fcc La view 897
Equilibrium zero-temperature lattice constant for fcc Li view 718
Equilibrium zero-temperature lattice constant for fcc Lr view 825
Equilibrium zero-temperature lattice constant for fcc Lu view 1077
Equilibrium zero-temperature lattice constant for fcc Md view 861
Equilibrium zero-temperature lattice constant for fcc Mg view 825
Equilibrium zero-temperature lattice constant for fcc Mn view 502
Equilibrium zero-temperature lattice constant for fcc Mo view 646
Equilibrium zero-temperature lattice constant for fcc N view 610
Equilibrium zero-temperature lattice constant for fcc Na view 969
Equilibrium zero-temperature lattice constant for fcc Nb view 718
Equilibrium zero-temperature lattice constant for fcc Nd view 1005
Equilibrium zero-temperature lattice constant for fcc Ne view 610
Equilibrium zero-temperature lattice constant for fcc Ni view 825
Equilibrium zero-temperature lattice constant for fcc No view 790
Equilibrium zero-temperature lattice constant for fcc Np view 610
Equilibrium zero-temperature lattice constant for fcc O view 969
Equilibrium zero-temperature lattice constant for fcc Os view 825
Equilibrium zero-temperature lattice constant for fcc P view 861
Equilibrium zero-temperature lattice constant for fcc Pa view 825
Equilibrium zero-temperature lattice constant for fcc Pb view 969
Equilibrium zero-temperature lattice constant for fcc Pd view 969
Equilibrium zero-temperature lattice constant for fcc Pm view 933
Equilibrium zero-temperature lattice constant for fcc Po view 825
Equilibrium zero-temperature lattice constant for fcc Pr view 718
Equilibrium zero-temperature lattice constant for fcc Pt view 1005
Equilibrium zero-temperature lattice constant for fcc Pu view 933
Equilibrium zero-temperature lattice constant for fcc Ra view 718
Equilibrium zero-temperature lattice constant for fcc Rb view 1005
Equilibrium zero-temperature lattice constant for fcc Re view 790
Equilibrium zero-temperature lattice constant for fcc Rh view 790
Equilibrium zero-temperature lattice constant for fcc Rn view 897
Equilibrium zero-temperature lattice constant for fcc Ru view 1005
Equilibrium zero-temperature lattice constant for fcc S view 861
Equilibrium zero-temperature lattice constant for fcc Sb view 861
Equilibrium zero-temperature lattice constant for fcc Sc view 897
Equilibrium zero-temperature lattice constant for fcc Se view 969
Equilibrium zero-temperature lattice constant for fcc Si view 969
Equilibrium zero-temperature lattice constant for fcc Sm view 861
Equilibrium zero-temperature lattice constant for fcc Sn view 682
Equilibrium zero-temperature lattice constant for fcc Sr view 790
Equilibrium zero-temperature lattice constant for fcc Ta view 790
Equilibrium zero-temperature lattice constant for fcc Tb view 861
Equilibrium zero-temperature lattice constant for fcc Tc view 754
Equilibrium zero-temperature lattice constant for fcc Te view 933
Equilibrium zero-temperature lattice constant for fcc Th view 825
Equilibrium zero-temperature lattice constant for fcc Ti view 718
Equilibrium zero-temperature lattice constant for fcc Tl view 718
Equilibrium zero-temperature lattice constant for fcc Tm view 754
Equilibrium zero-temperature lattice constant for fcc U view 646
Equilibrium zero-temperature lattice constant for fcc V view 933
Equilibrium zero-temperature lattice constant for fcc W view 861
Equilibrium zero-temperature lattice constant for fcc Xe view 646
Equilibrium zero-temperature lattice constant for fcc Y view 897
Equilibrium zero-temperature lattice constant for fcc Yb view 969
Equilibrium zero-temperature lattice constant for fcc Zn view 861
Equilibrium zero-temperature lattice constant for fcc Zr view 790
Equilibrium zero-temperature lattice constant for sc Ac view 825
Equilibrium zero-temperature lattice constant for sc Ag view 790
Equilibrium zero-temperature lattice constant for sc Al view 646
Equilibrium zero-temperature lattice constant for sc Am view 861
Equilibrium zero-temperature lattice constant for sc Ar view 610
Equilibrium zero-temperature lattice constant for sc As view 718
Equilibrium zero-temperature lattice constant for sc At view 718
Equilibrium zero-temperature lattice constant for sc Au view 682
Equilibrium zero-temperature lattice constant for sc B view 861
Equilibrium zero-temperature lattice constant for sc Ba view 646
Equilibrium zero-temperature lattice constant for sc Be view 682
Equilibrium zero-temperature lattice constant for sc Bi view 754
Equilibrium zero-temperature lattice constant for sc Bk view 790
Equilibrium zero-temperature lattice constant for sc Br view 502
Equilibrium zero-temperature lattice constant for sc C view 825
Equilibrium zero-temperature lattice constant for sc Ca view 646
Equilibrium zero-temperature lattice constant for sc Cd view 790
Equilibrium zero-temperature lattice constant for sc Ce view 861
Equilibrium zero-temperature lattice constant for sc Cf view 790
Equilibrium zero-temperature lattice constant for sc Cl view 790
Equilibrium zero-temperature lattice constant for sc Cm view 502
Equilibrium zero-temperature lattice constant for sc Co view 538
Equilibrium zero-temperature lattice constant for sc Cr view 790
Equilibrium zero-temperature lattice constant for sc Cs view 718
Equilibrium zero-temperature lattice constant for sc Cu view 610
Equilibrium zero-temperature lattice constant for sc Dy view 790
Equilibrium zero-temperature lattice constant for sc Er view 790
Equilibrium zero-temperature lattice constant for sc Es view 825
Equilibrium zero-temperature lattice constant for sc Eu view 646
Equilibrium zero-temperature lattice constant for sc F view 718
Equilibrium zero-temperature lattice constant for sc Fe view 682
Equilibrium zero-temperature lattice constant for sc Fm view 646
Equilibrium zero-temperature lattice constant for sc Fr view 754
Equilibrium zero-temperature lattice constant for sc Ga view 574
Equilibrium zero-temperature lattice constant for sc Gd view 790
Equilibrium zero-temperature lattice constant for sc Ge view 754
Equilibrium zero-temperature lattice constant for sc H view 646
Equilibrium zero-temperature lattice constant for sc He view 646
Equilibrium zero-temperature lattice constant for sc Hf view 718
Equilibrium zero-temperature lattice constant for sc Hg view 646
Equilibrium zero-temperature lattice constant for sc Ho view 825
Equilibrium zero-temperature lattice constant for sc I view 790
Equilibrium zero-temperature lattice constant for sc In view 754
Equilibrium zero-temperature lattice constant for sc Ir view 825
Equilibrium zero-temperature lattice constant for sc K view 790
Equilibrium zero-temperature lattice constant for sc Kr view 790
Equilibrium zero-temperature lattice constant for sc La view 861
Equilibrium zero-temperature lattice constant for sc Li view 682
Equilibrium zero-temperature lattice constant for sc Lr view 790
Equilibrium zero-temperature lattice constant for sc Lu view 718
Equilibrium zero-temperature lattice constant for sc Md view 574
Equilibrium zero-temperature lattice constant for sc Mg view 538
Equilibrium zero-temperature lattice constant for sc Mn view 790
Equilibrium zero-temperature lattice constant for sc Mo view 861
Equilibrium zero-temperature lattice constant for sc N view 646
Equilibrium zero-temperature lattice constant for sc Na view 825
Equilibrium zero-temperature lattice constant for sc Nb view 754
Equilibrium zero-temperature lattice constant for sc Nd view 646
Equilibrium zero-temperature lattice constant for sc Ne view 502
Equilibrium zero-temperature lattice constant for sc Ni view 790
Equilibrium zero-temperature lattice constant for sc No view 861
Equilibrium zero-temperature lattice constant for sc Np view 646
Equilibrium zero-temperature lattice constant for sc O view 861
Equilibrium zero-temperature lattice constant for sc Os view 861
Equilibrium zero-temperature lattice constant for sc P view 682
Equilibrium zero-temperature lattice constant for sc Pa view 574
Equilibrium zero-temperature lattice constant for sc Pb view 682
Equilibrium zero-temperature lattice constant for sc Pd view 754
Equilibrium zero-temperature lattice constant for sc Pm view 825
Equilibrium zero-temperature lattice constant for sc Po view 790
Equilibrium zero-temperature lattice constant for sc Pr view 754
Equilibrium zero-temperature lattice constant for sc Pt view 646
Equilibrium zero-temperature lattice constant for sc Pu view 646
Equilibrium zero-temperature lattice constant for sc Ra view 754
Equilibrium zero-temperature lattice constant for sc Rb view 790
Equilibrium zero-temperature lattice constant for sc Re view 718
Equilibrium zero-temperature lattice constant for sc Rh view 754
Equilibrium zero-temperature lattice constant for sc Rn view 718
Equilibrium zero-temperature lattice constant for sc Ru view 754
Equilibrium zero-temperature lattice constant for sc S view 825
Equilibrium zero-temperature lattice constant for sc Sb view 610
Equilibrium zero-temperature lattice constant for sc Sc view 682
Equilibrium zero-temperature lattice constant for sc Se view 646
Equilibrium zero-temperature lattice constant for sc Si view 718
Equilibrium zero-temperature lattice constant for sc Sm view 610
Equilibrium zero-temperature lattice constant for sc Sn view 502
Equilibrium zero-temperature lattice constant for sc Sr view 718
Equilibrium zero-temperature lattice constant for sc Ta view 861
Equilibrium zero-temperature lattice constant for sc Tb view 646
Equilibrium zero-temperature lattice constant for sc Tc view 574
Equilibrium zero-temperature lattice constant for sc Te view 754
Equilibrium zero-temperature lattice constant for sc Th view 861
Equilibrium zero-temperature lattice constant for sc Ti view 754
Equilibrium zero-temperature lattice constant for sc Tl view 825
Equilibrium zero-temperature lattice constant for sc Tm view 790
Equilibrium zero-temperature lattice constant for sc U view 754
Equilibrium zero-temperature lattice constant for sc V view 682
Equilibrium zero-temperature lattice constant for sc W view 754
Equilibrium zero-temperature lattice constant for sc Xe view 897
Equilibrium zero-temperature lattice constant for sc Y view 646
Equilibrium zero-temperature lattice constant for sc Yb view 790
Equilibrium zero-temperature lattice constant for sc Zn view 682
Equilibrium zero-temperature lattice constant for sc Zr view 682


Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
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 Ac view 6281
Equilibrium lattice constants for hcp Ag view 5922
Equilibrium lattice constants for hcp Al view 5814
Equilibrium lattice constants for hcp Am view 6065
Equilibrium lattice constants for hcp Ar view 6209
Equilibrium lattice constants for hcp As view 6137
Equilibrium lattice constants for hcp At view 5886
Equilibrium lattice constants for hcp Au view 6065
Equilibrium lattice constants for hcp B view 5886
Equilibrium lattice constants for hcp Ba view 6316
Equilibrium lattice constants for hcp Be view 5814
Equilibrium lattice constants for hcp Bi view 5814
Equilibrium lattice constants for hcp Bk view 6316
Equilibrium lattice constants for hcp Br view 5814
Equilibrium lattice constants for hcp C view 6245
Equilibrium lattice constants for hcp Ca view 6065
Equilibrium lattice constants for hcp Cd view 5886
Equilibrium lattice constants for hcp Ce view 6209
Equilibrium lattice constants for hcp Cf view 5958
Equilibrium lattice constants for hcp Cl view 5922
Equilibrium lattice constants for hcp Cm view 6209
Equilibrium lattice constants for hcp Co view 6065
Equilibrium lattice constants for hcp Cr view 6137
Equilibrium lattice constants for hcp Cs view 6604
Equilibrium lattice constants for hcp Cu view 6209
Equilibrium lattice constants for hcp Dy view 6029
Equilibrium lattice constants for hcp Er view 5958
Equilibrium lattice constants for hcp Es view 6245
Equilibrium lattice constants for hcp Eu view 6209
Equilibrium lattice constants for hcp F view 5958
Equilibrium lattice constants for hcp Fe view 6029
Equilibrium lattice constants for hcp Fm view 6137
Equilibrium lattice constants for hcp Ga view 5886
Equilibrium lattice constants for hcp Gd view 6424
Equilibrium lattice constants for hcp Ge view 6029
Equilibrium lattice constants for hcp H view 5993
Equilibrium lattice constants for hcp He view 5922
Equilibrium lattice constants for hcp Hf view 6101
Equilibrium lattice constants for hcp Hg view 5670
Equilibrium lattice constants for hcp Ho view 5958
Equilibrium lattice constants for hcp I view 5742
Equilibrium lattice constants for hcp In view 6281
Equilibrium lattice constants for hcp Ir view 6101
Equilibrium lattice constants for hcp K view 5958
Equilibrium lattice constants for hcp Kr view 6101
Equilibrium lattice constants for hcp La view 6137
Equilibrium lattice constants for hcp Li view 6316
Equilibrium lattice constants for hcp Lr view 6245
Equilibrium lattice constants for hcp Lu view 6101
Equilibrium lattice constants for hcp Md view 6029
Equilibrium lattice constants for hcp Mg view 6065
Equilibrium lattice constants for hcp Mn view 5958
Equilibrium lattice constants for hcp Mo view 6173
Equilibrium lattice constants for hcp N view 6173
Equilibrium lattice constants for hcp Na view 6496
Equilibrium lattice constants for hcp Nb view 6029
Equilibrium lattice constants for hcp Nd view 6496
Equilibrium lattice constants for hcp Ne view 6065
Equilibrium lattice constants for hcp Ni view 6101
Equilibrium lattice constants for hcp No view 6245
Equilibrium lattice constants for hcp Np view 6388
Equilibrium lattice constants for hcp O view 5993
Equilibrium lattice constants for hcp Os view 5993
Equilibrium lattice constants for hcp P view 5958
Equilibrium lattice constants for hcp Pa view 6352
Equilibrium lattice constants for hcp Pb view 5886
Equilibrium lattice constants for hcp Pd view 6101
Equilibrium lattice constants for hcp Pm view 6065
Equilibrium lattice constants for hcp Po view 6173
Equilibrium lattice constants for hcp Pr view 6711
Equilibrium lattice constants for hcp Pt view 5993
Equilibrium lattice constants for hcp Pu view 5886
Equilibrium lattice constants for hcp Ra view 6137
Equilibrium lattice constants for hcp Rb view 6316
Equilibrium lattice constants for hcp Re view 5778
Equilibrium lattice constants for hcp Rh view 6316
Equilibrium lattice constants for hcp Rn view 5958
Equilibrium lattice constants for hcp Ru view 6101
Equilibrium lattice constants for hcp S view 6245
Equilibrium lattice constants for hcp Sb view 5814
Equilibrium lattice constants for hcp Sc view 6137
Equilibrium lattice constants for hcp Se view 5958
Equilibrium lattice constants for hcp Si view 6173
Equilibrium lattice constants for hcp Sm view 6352
Equilibrium lattice constants for hcp Sn view 5670
Equilibrium lattice constants for hcp Sr view 6316
Equilibrium lattice constants for hcp Ta view 6245
Equilibrium lattice constants for hcp Tb view 6316
Equilibrium lattice constants for hcp Tc view 5814
Equilibrium lattice constants for hcp Te view 5958
Equilibrium lattice constants for hcp Th view 6209
Equilibrium lattice constants for hcp Ti view 5958
Equilibrium lattice constants for hcp Tl view 5958
Equilibrium lattice constants for hcp Tm view 6101
Equilibrium lattice constants for hcp U view 6388
Equilibrium lattice constants for hcp V view 5886
Equilibrium lattice constants for hcp W view 6029
Equilibrium lattice constants for hcp Xe view 6137
Equilibrium lattice constants for hcp Y view 5814
Equilibrium lattice constants for hcp Yb view 6101
Equilibrium lattice constants for hcp Zn view 6029
Equilibrium lattice constants for hcp Zr view 5886


Linear thermal expansion coefficient of a cubic crystal structure at a given temperature and pressure v000

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2016
DOI: https://doi.org/

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for 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 bcc Ba at room temperature under zero pressure view 1941954
Linear thermal expansion coefficient of bcc Cr at room temperature under zero pressure view 4577211
Linear thermal expansion coefficient of bcc Cs at room temperature under zero pressure view 3379954
Linear thermal expansion coefficient of bcc Eu at room temperature under zero pressure view 5081918
Linear thermal expansion coefficient of bcc Fe at room temperature under zero pressure view 5997052
Linear thermal expansion coefficient of bcc K at room temperature under zero pressure view 4780379
Linear thermal expansion coefficient of bcc Li at room temperature under zero pressure view 6891226
Linear thermal expansion coefficient of bcc Mo at room temperature under zero pressure view 2801567
Linear thermal expansion coefficient of bcc Na at room temperature under zero pressure view 4886251
Linear thermal expansion coefficient of bcc Rb at room temperature under zero pressure view 5505767
Linear thermal expansion coefficient of bcc Ta at room temperature under zero pressure view 4893393
Linear thermal expansion coefficient of bcc V at room temperature under zero pressure view 5064333
Linear thermal expansion coefficient of bcc W at room temperature under zero pressure view 3683001
Linear thermal expansion coefficient of diamond Ge at room temperature under zero pressure view 8926169
Linear thermal expansion coefficient of diamond Si at room temperature under zero pressure view 12451258
Linear thermal expansion coefficient of diamond Sn at room temperature under zero pressure view 9970718
Linear thermal expansion coefficient of fcc Ac at room temperature under zero pressure view 6837213
Linear thermal expansion coefficient of fcc Ag at room temperature under zero pressure view 9563414
Linear thermal expansion coefficient of fcc Al at room temperature under zero pressure view 21411844
Linear thermal expansion coefficient of fcc Au at room temperature under zero pressure view 15936403
Linear thermal expansion coefficient of fcc Ca at room temperature under zero pressure view 17510243
Linear thermal expansion coefficient of fcc Ce at room temperature under zero pressure view 8771630
Linear thermal expansion coefficient of fcc Cu at room temperature under zero pressure view 12745548
Linear thermal expansion coefficient of fcc Ir at room temperature under zero pressure view 19873606
Linear thermal expansion coefficient of fcc Ni at room temperature under zero pressure view 13978550
Linear thermal expansion coefficient of fcc Pb at room temperature under zero pressure view 10176972
Linear thermal expansion coefficient of fcc Pd at room temperature under zero pressure view 8614975
Linear thermal expansion coefficient of fcc Pt at room temperature under zero pressure view 11123078
Linear thermal expansion coefficient of fcc Rh at room temperature under zero pressure view 28749278
Linear thermal expansion coefficient of fcc Sr at room temperature under zero pressure view 3666743
Linear thermal expansion coefficient of fcc Th at room temperature under zero pressure view 8676453
Linear thermal expansion coefficient of fcc Yb at room temperature under zero pressure view 4112556
Linear thermal expansion coefficient of sc Po at room temperature under zero pressure view 2149751


Phonon dispersion relations for fcc lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
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)
Phonon dispersion relations for fcc Ac view 110718
Phonon dispersion relations for fcc Ag view 109174
Phonon dispersion relations for fcc Al view 109820
Phonon dispersion relations for fcc Ar view 106877
Phonon dispersion relations for fcc Au view 108313
Phonon dispersion relations for fcc Ca view 107416
Phonon dispersion relations for fcc Ce view 111866
Phonon dispersion relations for fcc Cu view 112907
Phonon dispersion relations for fcc Ir view 106626
Phonon dispersion relations for fcc Kr view 109354
Phonon dispersion relations for fcc Ne view 100417
Phonon dispersion relations for fcc Ni view 105657
Phonon dispersion relations for fcc Pb view 113194
Phonon dispersion relations for fcc Pd view 110323
Phonon dispersion relations for fcc Pt view 106770
Phonon dispersion relations for fcc Rh view 114737
Phonon dispersion relations for fcc Sr view 110000
Phonon dispersion relations for fcc Th view 106949
Phonon dispersion relations for fcc Xe view 106267
Phonon dispersion relations for fcc Yb view 113266


Stacking and twinning fault energies for FCC crystals

Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2018
DOI: https://doi.org/

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Ac view 13684081
Stacking and twinning fault energies for fcc Ag view 14197222
Stacking and twinning fault energies for fcc Al view 13094353
Stacking and twinning fault energies for fcc Ar view 8781608
Stacking and twinning fault energies for fcc Au view 13448470
Stacking and twinning fault energies for fcc Ca view 12413000
Stacking and twinning fault energies for fcc Cu view 14532461
Stacking and twinning fault energies for fcc Es view 12869508
Stacking and twinning fault energies for fcc Ir view 15279921
Stacking and twinning fault energies for fcc Kr view 8609053
Stacking and twinning fault energies for fcc Ne view 7531737
Stacking and twinning fault energies for fcc Ni view 13763934
Stacking and twinning fault energies for fcc Pb view 12303754
Stacking and twinning fault energies for fcc Pd view 12845965
Stacking and twinning fault energies for fcc Pt view 14348996
Stacking and twinning fault energies for fcc Rh view 11303528
Stacking and twinning fault energies for fcc Rn view 10183324
Stacking and twinning fault energies for fcc Sr view 11604349
Stacking and twinning fault energies for fcc Th view 14412735
Stacking and twinning fault energies for fcc Xe view 10154649
Stacking and twinning fault energies for fcc Yb view 12531075


Broken-bond fit of high-symmetry surface energies in cubic crystal lattices

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/

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 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 bcc Ba view 74254
Broken-bond fit of high-symmetry surface energies in bcc Cr view 76767
Broken-bond fit of high-symmetry surface energies in bcc Cs view 66143
Broken-bond fit of high-symmetry surface energies in bcc Eu view 64241
Broken-bond fit of high-symmetry surface energies in bcc Fe view 75367
Broken-bond fit of high-symmetry surface energies in bcc K view 68189
Broken-bond fit of high-symmetry surface energies in bcc Li view 81576
Broken-bond fit of high-symmetry surface energies in bcc Mo view 87605
Broken-bond fit of high-symmetry surface energies in bcc Na view 67077
Broken-bond fit of high-symmetry surface energies in bcc Nb view 96757
Broken-bond fit of high-symmetry surface energies in bcc Rb view 67830
Broken-bond fit of high-symmetry surface energies in bcc Ta view 80320
Broken-bond fit of high-symmetry surface energies in bcc V view 84375
Broken-bond fit of high-symmetry surface energies in bcc W view 86780
Broken-bond fit of high-symmetry surface energies in fcc Ac view 95106
Broken-bond fit of high-symmetry surface energies in fcc Ag view 96470
Broken-bond fit of high-symmetry surface energies in fcc Al view 105801
Broken-bond fit of high-symmetry surface energies in fcc Ar view 43210
Broken-bond fit of high-symmetry surface energies in fcc Au view 105980
Broken-bond fit of high-symmetry surface energies in fcc Ca view 50209
Broken-bond fit of high-symmetry surface energies in fcc Ce view 91840
Broken-bond fit of high-symmetry surface energies in fcc Cu view 111220
Broken-bond fit of high-symmetry surface energies in fcc Ir view 108349
Broken-bond fit of high-symmetry surface energies in fcc Kr view 45148
Broken-bond fit of high-symmetry surface energies in fcc Ne view 42744
Broken-bond fit of high-symmetry surface energies in fcc Ni view 102930
Broken-bond fit of high-symmetry surface energies in fcc Pb view 97331
Broken-bond fit of high-symmetry surface energies in fcc Pd view 93060
Broken-bond fit of high-symmetry surface energies in fcc Pt view 112225
Broken-bond fit of high-symmetry surface energies in fcc Rh view 105478
Broken-bond fit of high-symmetry surface energies in fcc Sr view 55915
Broken-bond fit of high-symmetry surface energies in fcc Th view 93850
Broken-bond fit of high-symmetry surface energies in fcc Xe view 44215
Broken-bond fit of high-symmetry surface energies in fcc Yb view 55484


Potential energy and atomic forces of periodic, non-orthogonal cell of atoms

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

Given an extended xyz file corresponding to a non-orthogonal periodic box of
atoms, create a LAMMPS file with the given positions/species and 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 silicon atoms in a perturbed bcc structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 287


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

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

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 bcc Ba view 948762
Monovacancy formation energy and relaxation volume for bcc Cr view 1058582
Monovacancy formation energy and relaxation volume for bcc Cs view 922240
Monovacancy formation energy and relaxation volume for bcc Fe view 1064827
Monovacancy formation energy and relaxation volume for bcc Fr view 900276
Monovacancy formation energy and relaxation volume for bcc K view 916031
Monovacancy formation energy and relaxation volume for bcc Li view 1103300
Monovacancy formation energy and relaxation volume for bcc Mn view 911365
Monovacancy formation energy and relaxation volume for bcc Mo view 970905
Monovacancy formation energy and relaxation volume for bcc Na view 977939
Monovacancy formation energy and relaxation volume for bcc Nb view 1067159
Monovacancy formation energy and relaxation volume for bcc Ra view 984615
Monovacancy formation energy and relaxation volume for bcc Rb view 923532
Monovacancy formation energy and relaxation volume for bcc V view 1109365
Monovacancy formation energy and relaxation volume for bcc W view 1096301
Monovacancy formation energy and relaxation volume for fcc Ac view 605806
Monovacancy formation energy and relaxation volume for fcc Ag view 553767
Monovacancy formation energy and relaxation volume for fcc Au view 565575
Monovacancy formation energy and relaxation volume for fcc Ca view 462322
Monovacancy formation energy and relaxation volume for fcc Cu view 539483
Monovacancy formation energy and relaxation volume for fcc Es view 468782
Monovacancy formation energy and relaxation volume for fcc Ir view 602540
Monovacancy formation energy and relaxation volume for fcc Ni view 498965
Monovacancy formation energy and relaxation volume for fcc Pb view 570922
Monovacancy formation energy and relaxation volume for fcc Pd view 531767
Monovacancy formation energy and relaxation volume for fcc Pt view 533059
Monovacancy formation energy and relaxation volume for fcc Rh view 600602
Monovacancy formation energy and relaxation volume for fcc Sr view 453493
Monovacancy formation energy and relaxation volume for fcc Th view 503523
Monovacancy formation energy and relaxation volume for fcc Yb view 465803
Monovacancy formation energy and relaxation volume for hcp Be view 671770
Monovacancy formation energy and relaxation volume for hcp Cd view 629457
Monovacancy formation energy and relaxation volume for hcp Co view 650883
Monovacancy formation energy and relaxation volume for hcp He view 651170
Monovacancy formation energy and relaxation volume for hcp Hf view 706475
Monovacancy formation energy and relaxation volume for hcp Mg view 595793
Monovacancy formation energy and relaxation volume for hcp Os view 727614
Monovacancy formation energy and relaxation volume for hcp Re view 822827
Monovacancy formation energy and relaxation volume for hcp Ru view 633979
Monovacancy formation energy and relaxation volume for hcp Sc view 677692
Monovacancy formation energy and relaxation volume for hcp Tc view 610077
Monovacancy formation energy and relaxation volume for hcp Ti view 713976
Monovacancy formation energy and relaxation volume for hcp Tl view 612948
Monovacancy formation energy and relaxation volume for hcp Y view 642916
Monovacancy formation energy and relaxation volume for hcp Zn view 605806
Monovacancy formation energy and relaxation volume for hcp Zr view 666495


Vacancy formation and migration energies for cubic and hcp monoatomic crystals

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

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 bcc Cs view 488988
Vacancy formation and migration energy for bcc Fr view 488593
Vacancy formation and migration energy for bcc K view 490100
Vacancy formation and migration energy for bcc Mn view 495735
Vacancy formation and migration energy for bcc Na view 503200
Vacancy formation and migration energy for bcc Rb view 475780
Vacancy formation and migration energy for fcc Ca view 308933
Vacancy formation and migration energy for fcc Es view 592922
Vacancy formation and migration energy for fcc Sr view 300642
Vacancy formation and migration energy for fcc Yb view 286968
Vacancy formation and migration energy for hcp Cd view 207080
Vacancy formation and migration energy for hcp He view 61944
Vacancy formation and migration energy for hcp Mg view 339510
Vacancy formation and migration energy for hcp Tl view 525594
Vacancy formation and migration energy for hcp Zn view 515151
No Driver
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)
ASE cohesive energy test example view 359


Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

LammpsExample__TD_567444853524_003

LatticeConstantHexagonalEnergy__TD_942334626465_003
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp Fr other view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for bcc Ba other view
Vacancy formation and migration energy for bcc Cr other view
Vacancy formation and migration energy for bcc Fe other view
Vacancy formation and migration energy for bcc Li other view
Vacancy formation and migration energy for bcc Mo other view
Vacancy formation and migration energy for bcc Nb other view
Vacancy formation and migration energy for bcc Ra other view
Vacancy formation and migration energy for bcc V other view
Vacancy formation and migration energy for bcc W other view
Vacancy formation and migration energy for diamond Ge other view
Vacancy formation and migration energy for diamond Si other view
Vacancy formation and migration energy for fcc Ac other view
Vacancy formation and migration energy for fcc Ag other view
Vacancy formation and migration energy for fcc Al other view
Vacancy formation and migration energy for fcc Au other view
Vacancy formation and migration energy for fcc Cu other view
Vacancy formation and migration energy for fcc Ir other view
Vacancy formation and migration energy for fcc Ni other view
Vacancy formation and migration energy for fcc Pb other view
Vacancy formation and migration energy for fcc Pd other view
Vacancy formation and migration energy for fcc Pt other view
Vacancy formation and migration energy for fcc Rh other view
Vacancy formation and migration energy for fcc Th other view
Vacancy formation and migration energy for hcp Be other view
Vacancy formation and migration energy for hcp Co other view
Vacancy formation and migration energy for hcp Hf other view
Vacancy formation and migration energy for hcp Os other view
Vacancy formation and migration energy for hcp Re other view
Vacancy formation and migration energy for hcp Ru other view
Vacancy formation and migration energy for hcp Sc other view
Vacancy formation and migration energy for hcp Tc other view
Vacancy formation and migration energy for hcp Ti other view
Vacancy formation and migration energy for hcp Y other view
Vacancy formation and migration energy for hcp Zr other view
Vacancy formation and migration energy for sc F other view
Vacancy formation and migration energy for sc O other view
Vacancy formation and migration energy for sc Po other view

binary_alloy_elastic_constant__TD_601231739727_000

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