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LJ_ElliottAkerson_2015_Universal__MO_959249795837_003

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 (Fl), 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 (Lv), Livermorium-Uuh (Uuh), Lutetium (Lu), Magnesium (Mg), Manganese (Mn), Meitnerium (Mt), Mendelevium (Md), Mercury (Hg), Molybdenum (Mo), Moscovium (Mc), Moscovium-Uup (Uup), Neodymium (Nd), Neon (Ne), Neptunium (Np), Nickel (Ni), Nihonium (Nh), Nihonium-Uut (Uut), Niobium (Nb), Nitrogen (N), Nobelium (No), Oganesson (Og), 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 (Ts), 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 developed by Elliott and Akerson (2015) v003
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, Fl, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Lv, Mc, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Nh, Ni, No, Np, O, Og, 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, Ts, 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
Developer John Lennard-Jones
Published on KIM 2018
How to Cite

This Model originally published in [1-3] is archived in OpenKIM [4-7].

[1] Jones JE. On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):441–62. doi:10.1098/rspa.1924.0081

[2] Jones JE. On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):463–77. doi:10.1098/rspa.1924.0082

[3] Lennard-Jones JE. On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1925;109(752):584–497. doi:10.1098/rspa.1925.0147

[4] Lennard-Jones J. Efficient ’universal’ shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003. OpenKIM; 2018. doi:10.25950/962b4967

[5] Elliott RS, Lennard-Jones J. Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. OpenKIM; 2018. doi:10.25950/ac258694

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_959249795837_003
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.
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
DOI 10.25950/962b4967
https://doi.org/10.25950/962b4967
https://commons.datacite.org/doi.org/10.25950/962b4967
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 LJ__MD_414112407348_003
DriverLJ__MD_414112407348_003
KIM API Version2.0
Potential Type lj
Previous Version LJ_ElliottAkerson_2015_Universal__MO_959249795837_002

(Click here to learn more about Verification Checks)

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


BCC Lattice Constant

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

Species: Cm
Species: S
Species: Sm
Species: Fr
Species: At
Species: Rb
Species: Ho
Species: Na
Species: Si
Species: He
Species: Pa
Species: Sb
Species: Mn
Species: Nd
Species: Ar
Species: Pu
Species: I
Species: Bi
Species: Ac
Species: Ba
Species: Np
Species: Co
Species: Mg
Species: Cd
Species: Zn
Species: P
Species: Tb
Species: Se
Species: Pm
Species: O
Species: Ru
Species: Rh
Species: Ca
Species: Mo
Species: Al
Species: H
Species: Ti
Species: U
Species: F
Species: Lu
Species: Cl
Species: N
Species: Be
Species: Ce
Species: Yb
Species: W
Species: Nb
Species: Li
Species: La
Species: Hf
Species: Sn
Species: Ga
Species: Sc
Species: Ra
Species: Po
Species: Fe
Species: Hg
Species: Tl
Species: Gd
Species: Th
Species: Cs
Species: K
Species: Pt
Species: Ne
Species: Dy
Species: Am
Species: Ni
Species: Te
Species: Cu
Species: Cf
Species: Cr
Species: Md
Species: Sr
Species: Pd
Species: Er
Species: Ta
Species: Au
Species: Es
Species: In
Species: Tc
Species: V
Species: Kr
Species: Eu
Species: Y
Species: Rn
Species: Bk
Species: Ge
Species: C
Species: Tm
Species: Ag
Species: Br
Species: Ir
Species: Pb
Species: No
Species: B
Species: Os
Species: Zr
Species: As
Species: Re
Species: Lr
Species: Pr
Species: Fm
Species: Xe


Cohesive Energy Graph

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

Species: Ar
Species: Tc
Species: Ce
Species: Kr
Species: At
Species: Nd
Species: Se
Species: U
Species: Li
Species: Lr
Species: Si
Species: W
Species: Np
Species: B
Species: Pt
Species: K
Species: Tb
Species: Cr
Species: Ra
Species: Ag
Species: Cl
Species: Nb
Species: Ru
Species: La
Species: Fm
Species: Te
Species: Sc
Species: Zr
Species: Er
Species: S
Species: Eu
Species: Pd
Species: Th
Species: Pb
Species: Zn
Species: Hf
Species: Ni
Species: Cf
Species: C
Species: Y
Species: Be
Species: Sb
Species: Am
Species: No
Species: Mg
Species: Fr
Species: Rn
Species: Ta
Species: Hg
Species: Tl
Species: Yb
Species: Es
Species: Gd
Species: Bk
Species: Cm
Species: Ge
Species: Tm
Species: V
Species: Xe
Species: N
Species: Rh
Species: Co
Species: Al
Species: Br
Species: Au
Species: Sr
Species: Os
Species: Cs
Species: Ga
Species: In
Species: Po
Species: Cd
Species: Rb
Species: Bi
Species: Dy
Species: Ba
Species: Sn
Species: Ac
Species: Pa
Species: Mn
Species: Md
Species: Sm
Species: Ir
Species: As
Species: Re
Species: Pu
Species: I
Species: Lu
Species: Ca
Species: Ho
Species: P
Species: Pm
Species: Fe
Species: Cu
Species: Na
Species: Ti
Species: Pr
Species: Mo


Diamond Lattice Constant

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

Species: Er
Species: C
Species: Po
Species: Sc
Species: I
Species: Na
Species: Bk
Species: Ta
Species: As
Species: Cl
Species: N
Species: Pt
Species: Se
Species: Au
Species: F
Species: Kr
Species: Tl
Species: Os
Species: He
Species: Hf
Species: H
Species: Md
Species: Cf
Species: Lr
Species: V
Species: Zn
Species: Cu
Species: Np
Species: La
Species: Pr
Species: K
Species: Co
Species: Mn
Species: Ne
Species: Sm
Species: Y
Species: Tc
Species: Ir
Species: Gd
Species: Cd
Species: Fr
Species: Dy
Species: Rb
Species: Sb
Species: Ba
Species: Ac
Species: Am
Species: Xe
Species: Ge
Species: Fe
Species: In
Species: W
Species: Ho
Species: Yb
Species: Pa
Species: Ag
Species: Zr
Species: Sn
Species: Nd
Species: Ce
Species: Cs
Species: Mg
Species: Bi
Species: Cm
Species: P
Species: Pb
Species: Hg
Species: Cr
Species: O
Species: Ga
Species: Sr
Species: Al
Species: S
Species: Tb
Species: Re
Species: Th
Species: Fm
Species: Br
Species: Li
Species: Tm
Species: Ra
Species: Ti
Species: Nb
Species: Pm
Species: Mo
Species: Pd
Species: Es
Species: Eu
Species: Ni
Species: Ar
Species: At
Species: Lu
Species: No
Species: Rh
Species: Ru
Species: Pu
Species: Ca
Species: U
Species: Be
Species: B
Species: Rn
Species: Si
Species: Te


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: Cd
Species: Ar
Species: Pd
Species: Lr
Species: As
Species: Ga
Species: Mo
Species: Fm
Species: Np
Species: Pu
Species: Gd
Species: Cm
Species: In
Species: N
Species: V
Species: I
Species: Se
Species: La
Species: Rh
Species: Fe
Species: Te
Species: Pa
Species: Cl
Species: Sc
Species: Co
Species: W
Species: K
Species: P
Species: Ce
Species: Tm
Species: Cs
Species: Ho
Species: Pm
Species: Xe
Species: Pr
Species: H
Species: Ru
Species: Pt
Species: B
Species: user01
Species: Rb
Species: Bk
Species: Sm
Species: Cr
Species: Y
Species: Zn
Species: Ag
Species: Mn
Species: Md
Species: Hg
Species: Ca
Species: O
Species: Fr
Species: Nd
Species: Lu
Species: Rn
Species: Po
Species: Ba
Species: At
Species: Eu
Species: Cu
Species: Cf
Species: Nb
Species: Br
Species: Os
Species: Dy
Species: Si
Species: Al
Species: Ne
Species: Tl
Species: Am
Species: Mg
Species: Ra
Species: Er
Species: Ac
Species: Ta
Species: Sr
Species: Kr
Species: Au
Species: Ir
Species: Li
Species: F
Species: Hf
Species: Bi
Species: Th
Species: Yb
Species: He
Species: S
Species: Pb
Species: Be
Species: Ti
Species: Re
Species: U
Species: Zr
Species: Na
Species: C
Species: Ni
Species: Tb
Species: Sb
Species: Tc
Species: Sn
Species: Ge
Species: No
Species: Es


FCC Lattice Constant

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

Species: Pa
Species: Kr
Species: Au
Species: C
Species: Fe
Species: Os
Species: Ag
Species: No
Species: H
Species: Tc
Species: Pr
Species: Ac
Species: Pm
Species: B
Species: Ta
Species: Nd
Species: Al
Species: Fm
Species: Ru
Species: Si
Species: Tb
Species: Lu
Species: Zn
Species: Ce
Species: Mo
Species: Tm
Species: Ge
Species: Np
Species: Hg
Species: S
Species: F
Species: Ga
Species: Eu
Species: Cd
Species: Cl
Species: Ho
Species: Rn
Species: Cm
Species: Pu
Species: Ra
Species: Re
Species: Se
Species: Sb
Species: Cs
Species: As
Species: Pd
Species: N
Species: Co
Species: Rb
Species: Tl
Species: Mn
Species: user01
Species: Ba
Species: Pb
Species: Na
Species: Hf
Species: Be
Species: Mg
Species: Pt
Species: Yb
Species: Es
Species: W
Species: Er
Species: Nb
Species: Cu
Species: U
Species: Ni
Species: Gd
Species: Bi
Species: Md
Species: I
Species: Li
Species: Am
Species: Xe
Species: Ne
Species: O
Species: Te
Species: Y
Species: V
Species: Th
Species: Fr
Species: Lr
Species: Ir
Species: At
Species: Sc
Species: Ca
Species: Br
Species: K
Species: P
Species: Sn
Species: Cr
Species: Po
Species: Bk
Species: He
Species: Sr
Species: La
Species: Zr
Species: Rh
Species: Ar
Species: Dy
Species: Cf
Species: In
Species: Sm
Species: Ti


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.

Species: Ac
Species: Es
Species: Th
Species: Ca
Species: Sr
Species: Yb


FCC Surface Energies

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

Species: Pb
Species: Ir
Species: Kr
Species: user01
Species: Au
Species: Rh
Species: Yb
Species: Pd
Species: Sr
Species: Cu
Species: Ce
Species: Ni
Species: Ar
Species: Ag
Species: Al
Species: Xe
Species: Pt
Species: Ac
Species: Ne
Species: Th
Species: Ca


SC Lattice Constant

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

Species: Gd
Species: Fr
Species: Ir
Species: Bk
Species: Th
Species: B
Species: Lu
Species: Co
Species: Te
Species: N
Species: Sc
Species: P
Species: Ag
Species: F
Species: Xe
Species: Sn
Species: Br
Species: U
Species: Be
Species: Pt
Species: Cm
Species: Es
Species: Cs
Species: Li
Species: S
Species: K
Species: Ga
Species: La
Species: Fe
Species: Cf
Species: Mg
Species: He
Species: Sr
Species: O
Species: Mo
Species: Ru
Species: Cd
Species: Zr
Species: As
Species: Ni
Species: Pr
Species: In
Species: Bi
Species: V
Species: Cr
Species: Ar
Species: Re
Species: Lr
Species: Md
Species: Nd
Species: Ba
Species: Cl
Species: Yb
Species: Hg
Species: Rb
Species: Kr
Species: Pu
Species: Ca
Species: C
Species: Er
Species: Ra
Species: Ac
Species: Tc
Species: Fm
Species: W
Species: Tm
Species: Rh
Species: Np
Species: Tb
Species: Hf
Species: Si
Species: At
Species: Au
Species: Cu
Species: Y
Species: Po
Species: Ho
Species: No
Species: Os
Species: Sm
Species: Tl
Species: I
Species: Pb
Species: Ta
Species: Ti
Species: Pa
Species: Dy
Species: Am
Species: Pm
Species: Al
Species: Mn
Species: Na
Species: H
Species: Se
Species: Pd
Species: Nb
Species: Eu
Species: Rn
Species: Ne
Species: Zn
Species: Sb
Species: Ge
Species: Ce




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 v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1120
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1120
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1120
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1855
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1120
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1791
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1759
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1887
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1152
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1599
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1631
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1248
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1695
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1408
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1376


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

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 Helium view 293
Cohesive energy versus lattice constant curve for sc Helium view 1136


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Ac v004 view 5479
Cohesive energy versus lattice constant curve for bcc Ag v004 view 3630
Cohesive energy versus lattice constant curve for bcc Al v004 view 2258
Cohesive energy versus lattice constant curve for bcc Am v004 view 4696
Cohesive energy versus lattice constant curve for bcc Ar v004 view 1303
Cohesive energy versus lattice constant curve for bcc As v004 view 2158
Cohesive energy versus lattice constant curve for bcc At v004 view 3620
Cohesive energy versus lattice constant curve for bcc Au v004 view 3103
Cohesive energy versus lattice constant curve for bcc B v003 view 1056
Cohesive energy versus lattice constant curve for bcc Ba v004 view 4734
Cohesive energy versus lattice constant curve for bcc Be v004 view 925
Cohesive energy versus lattice constant curve for bcc Bi v004 view 4808
Cohesive energy versus lattice constant curve for bcc Bk v004 view 3789
Cohesive energy versus lattice constant curve for bcc Br v004 view 3056
Cohesive energy versus lattice constant curve for bcc Ca v004 view 4622
Cohesive energy versus lattice constant curve for bcc Cd v004 view 3951
Cohesive energy versus lattice constant curve for bcc Ce v004 view 5442
Cohesive energy versus lattice constant curve for bcc Cf v004 view 5703
Cohesive energy versus lattice constant curve for bcc Cl v004 view 1184
Cohesive energy versus lattice constant curve for bcc Cm v004 view 4048
Cohesive energy versus lattice constant curve for bcc Co v004 view 2884
Cohesive energy versus lattice constant curve for bcc Cr v004 view 3342
Cohesive energy versus lattice constant curve for bcc Cs v004 view 4883
Cohesive energy versus lattice constant curve for bcc Cu v004 view 2994
Cohesive energy versus lattice constant curve for bcc Dy v004 view 3978
Cohesive energy versus lattice constant curve for bcc Er v004 view 3839
Cohesive energy versus lattice constant curve for bcc Es v004 view 3670
Cohesive energy versus lattice constant curve for bcc Eu v004 view 4167
Cohesive energy versus lattice constant curve for bcc Fe v004 view 3591
Cohesive energy versus lattice constant curve for bcc Fm v004 view 3789
Cohesive energy versus lattice constant curve for bcc Fr v004 view 4247
Cohesive energy versus lattice constant curve for bcc Ga v004 view 2467
Cohesive energy versus lattice constant curve for bcc Gd v004 view 4028
Cohesive energy versus lattice constant curve for bcc Ge v004 view 2307
Cohesive energy versus lattice constant curve for bcc Hf v004 view 3899
Cohesive energy versus lattice constant curve for bcc Hg v004 view 2974
Cohesive energy versus lattice constant curve for bcc Ho v004 view 4108
Cohesive energy versus lattice constant curve for bcc I v004 view 3471
Cohesive energy versus lattice constant curve for bcc In v004 view 3421
Cohesive energy versus lattice constant curve for bcc Ir v004 view 3431
Cohesive energy versus lattice constant curve for bcc K v004 view 4098
Cohesive energy versus lattice constant curve for bcc Kr v004 view 2228
Cohesive energy versus lattice constant curve for bcc La v004 view 4257
Cohesive energy versus lattice constant curve for bcc Li v004 view 2715
Cohesive energy versus lattice constant curve for bcc Lr v004 view 4088
Cohesive energy versus lattice constant curve for bcc Lu v004 view 4724
Cohesive energy versus lattice constant curve for bcc Md v004 view 3949
Cohesive energy versus lattice constant curve for bcc Mg v004 view 3849
Cohesive energy versus lattice constant curve for bcc Mn v004 view 3193
Cohesive energy versus lattice constant curve for bcc Mo v004 view 5106
Cohesive energy versus lattice constant curve for bcc Na v004 view 3968
Cohesive energy versus lattice constant curve for bcc Nb v004 view 3730
Cohesive energy versus lattice constant curve for bcc Nd v004 view 4336
Cohesive energy versus lattice constant curve for bcc Ni v004 view 4100
Cohesive energy versus lattice constant curve for bcc No v004 view 4108
Cohesive energy versus lattice constant curve for bcc Np v004 view 4038
Cohesive energy versus lattice constant curve for bcc Os v004 view 3700
Cohesive energy versus lattice constant curve for bcc P v004 view 1373
Cohesive energy versus lattice constant curve for bcc Pa v004 view 4008
Cohesive energy versus lattice constant curve for bcc Pb v004 view 3551
Cohesive energy versus lattice constant curve for bcc Pd v004 view 3183
Cohesive energy versus lattice constant curve for bcc Pm v004 view 4068
Cohesive energy versus lattice constant curve for bcc Po v004 view 3342
Cohesive energy versus lattice constant curve for bcc Pr v004 view 4018
Cohesive energy versus lattice constant curve for bcc Pt v004 view 3113
Cohesive energy versus lattice constant curve for bcc Pu v004 view 4028
Cohesive energy versus lattice constant curve for bcc Ra v004 view 4426
Cohesive energy versus lattice constant curve for bcc Rb v004 view 4058
Cohesive energy versus lattice constant curve for bcc Re v004 view 3750
Cohesive energy versus lattice constant curve for bcc Rh v004 view 3332
Cohesive energy versus lattice constant curve for bcc Rn v004 view 3531
Cohesive energy versus lattice constant curve for bcc Ru v004 view 3680
Cohesive energy versus lattice constant curve for bcc S v004 view 1313
Cohesive energy versus lattice constant curve for bcc Sb v004 view 3382
Cohesive energy versus lattice constant curve for bcc Sc v004 view 4157
Cohesive energy versus lattice constant curve for bcc Se v003 view 1823
Cohesive energy versus lattice constant curve for bcc Si v004 view 1661
Cohesive energy versus lattice constant curve for bcc Sm v004 view 4108
Cohesive energy versus lattice constant curve for bcc Sn v004 view 3193
Cohesive energy versus lattice constant curve for bcc Sr v004 view 3859
Cohesive energy versus lattice constant curve for bcc Ta v004 view 3879
Cohesive energy versus lattice constant curve for bcc Tb v004 view 4416
Cohesive energy versus lattice constant curve for bcc Tc v004 view 3581
Cohesive energy versus lattice constant curve for bcc Te v004 view 3223
Cohesive energy versus lattice constant curve for bcc Th v004 view 4177
Cohesive energy versus lattice constant curve for bcc Ti v004 view 3829
Cohesive energy versus lattice constant curve for bcc Tl v004 view 3392
Cohesive energy versus lattice constant curve for bcc Tm v004 view 3889
Cohesive energy versus lattice constant curve for bcc U v004 view 4277
Cohesive energy versus lattice constant curve for bcc V v004 view 3491
Cohesive energy versus lattice constant curve for bcc W v004 view 3700
Cohesive energy versus lattice constant curve for bcc Xe v004 view 3352
Cohesive energy versus lattice constant curve for bcc Y v004 view 4147
Cohesive energy versus lattice constant curve for bcc Yb v004 view 4157
Cohesive energy versus lattice constant curve for bcc Zn v004 view 2437
Cohesive energy versus lattice constant curve for bcc Zr v004 view 3859
Cohesive energy versus lattice constant curve for diamond Ac v004 view 4157
Cohesive energy versus lattice constant curve for diamond Ag v004 view 3978
Cohesive energy versus lattice constant curve for diamond Al v004 view 3939
Cohesive energy versus lattice constant curve for diamond Am v004 view 5003
Cohesive energy versus lattice constant curve for diamond Ar v004 view 3173
Cohesive energy versus lattice constant curve for diamond As v004 view 3660
Cohesive energy versus lattice constant curve for diamond At v004 view 4098
Cohesive energy versus lattice constant curve for diamond Au v004 view 4476
Cohesive energy versus lattice constant curve for diamond B v004 view 1482
Cohesive energy versus lattice constant curve for diamond Ba v004 view 4638
Cohesive energy versus lattice constant curve for diamond Be v004 view 2516
Cohesive energy versus lattice constant curve for diamond Bi v004 view 4476
Cohesive energy versus lattice constant curve for diamond Bk v004 view 4638
Cohesive energy versus lattice constant curve for diamond Br v004 view 3929
Cohesive energy versus lattice constant curve for diamond C v004 view 1178
Cohesive energy versus lattice constant curve for diamond Ca v004 view 4638
Cohesive energy versus lattice constant curve for diamond Cd v004 view 4417
Cohesive energy versus lattice constant curve for diamond Ce v004 view 4859
Cohesive energy versus lattice constant curve for diamond Cf v004 view 4564
Cohesive energy versus lattice constant curve for diamond Cl v004 view 3163
Cohesive energy versus lattice constant curve for diamond Cm v004 view 4446
Cohesive energy versus lattice constant curve for diamond Co v004 view 3919
Cohesive energy versus lattice constant curve for diamond Cr v004 view 3869
Cohesive energy versus lattice constant curve for diamond Cs v004 view 4277
Cohesive energy versus lattice constant curve for diamond Cu v004 view 4008
Cohesive energy versus lattice constant curve for diamond Dy v004 view 4336
Cohesive energy versus lattice constant curve for diamond Er v004 view 5301
Cohesive energy versus lattice constant curve for diamond Es v004 view 4864
Cohesive energy versus lattice constant curve for diamond Eu v004 view 5550
Cohesive energy versus lattice constant curve for diamond Fe v004 view 5628
Cohesive energy versus lattice constant curve for diamond Fm v004 view 4933
Cohesive energy versus lattice constant curve for diamond Fr v004 view 5102
Cohesive energy versus lattice constant curve for diamond Ga v004 view 4287
Cohesive energy versus lattice constant curve for diamond Gd v004 view 5301
Cohesive energy versus lattice constant curve for diamond Ge v004 view 4724
Cohesive energy versus lattice constant curve for diamond Hf v004 view 5600
Cohesive energy versus lattice constant curve for diamond Hg v004 view 5351
Cohesive energy versus lattice constant curve for diamond Ho v004 view 5053
Cohesive energy versus lattice constant curve for diamond I v004 view 5281
Cohesive energy versus lattice constant curve for diamond In v004 view 5222
Cohesive energy versus lattice constant curve for diamond Ir v004 view 4973
Cohesive energy versus lattice constant curve for diamond K v004 view 4953
Cohesive energy versus lattice constant curve for diamond Kr v004 view 4217
Cohesive energy versus lattice constant curve for diamond La v004 view 4774
Cohesive energy versus lattice constant curve for diamond Li v004 view 4903
Cohesive energy versus lattice constant curve for diamond Lr v004 view 5341
Cohesive energy versus lattice constant curve for diamond Lu v004 view 4585
Cohesive energy versus lattice constant curve for diamond Md v004 view 5006
Cohesive energy versus lattice constant curve for diamond Mg v004 view 4068
Cohesive energy versus lattice constant curve for diamond Mn v004 view 4564
Cohesive energy versus lattice constant curve for diamond Mo v004 view 6113
Cohesive energy versus lattice constant curve for diamond N v004 view 855
Cohesive energy versus lattice constant curve for diamond Na v004 view 4712
Cohesive energy versus lattice constant curve for diamond Nb v004 view 4564
Cohesive energy versus lattice constant curve for diamond Nd v004 view 4491
Cohesive energy versus lattice constant curve for diamond Ni v004 view 4098
Cohesive energy versus lattice constant curve for diamond No v004 view 4712
Cohesive energy versus lattice constant curve for diamond Np v004 view 4785
Cohesive energy versus lattice constant curve for diamond O v003 view 1088
Cohesive energy versus lattice constant curve for diamond Os v004 view 3978
Cohesive energy versus lattice constant curve for diamond P v004 view 3223
Cohesive energy versus lattice constant curve for diamond Pa v004 view 4638
Cohesive energy versus lattice constant curve for diamond Pb v004 view 3939
Cohesive energy versus lattice constant curve for diamond Pd v004 view 4417
Cohesive energy versus lattice constant curve for diamond Pm v004 view 4712
Cohesive energy versus lattice constant curve for diamond Po v004 view 5006
Cohesive energy versus lattice constant curve for diamond Pr v004 view 4859
Cohesive energy versus lattice constant curve for diamond Pt v004 view 4564
Cohesive energy versus lattice constant curve for diamond Pu v004 view 4376
Cohesive energy versus lattice constant curve for diamond Ra v004 view 4008
Cohesive energy versus lattice constant curve for diamond Rb v004 view 4712
Cohesive energy versus lattice constant curve for diamond Re v004 view 4048
Cohesive energy versus lattice constant curve for diamond Rh v004 view 4356
Cohesive energy versus lattice constant curve for diamond Rn v004 view 4638
Cohesive energy versus lattice constant curve for diamond Ru v004 view 4859
Cohesive energy versus lattice constant curve for diamond S v004 view 3387
Cohesive energy versus lattice constant curve for diamond Sb v004 view 4068
Cohesive energy versus lattice constant curve for diamond Sc v004 view 4217
Cohesive energy versus lattice constant curve for diamond Se v004 view 3650
Cohesive energy versus lattice constant curve for diamond Si v004 view 3770
Cohesive energy versus lattice constant curve for diamond Sm v004 view 4267
Cohesive energy versus lattice constant curve for diamond Sn v004 view 3949
Cohesive energy versus lattice constant curve for diamond Sr v004 view 4564
Cohesive energy versus lattice constant curve for diamond Ta v004 view 4436
Cohesive energy versus lattice constant curve for diamond Tb v004 view 4157
Cohesive energy versus lattice constant curve for diamond Tc v004 view 4058
Cohesive energy versus lattice constant curve for diamond Te v004 view 4564
Cohesive energy versus lattice constant curve for diamond Th v004 view 4859
Cohesive energy versus lattice constant curve for diamond Ti v004 view 4177
Cohesive energy versus lattice constant curve for diamond Tl v004 view 4491
Cohesive energy versus lattice constant curve for diamond Tm v004 view 4317
Cohesive energy versus lattice constant curve for diamond U v004 view 5153
Cohesive energy versus lattice constant curve for diamond V v004 view 4491
Cohesive energy versus lattice constant curve for diamond W v004 view 4287
Cohesive energy versus lattice constant curve for diamond Xe v004 view 4048
Cohesive energy versus lattice constant curve for diamond Y v004 view 4859
Cohesive energy versus lattice constant curve for diamond Yb v004 view 4933
Cohesive energy versus lattice constant curve for diamond Zn v004 view 4049
Cohesive energy versus lattice constant curve for diamond Zr v004 view 4675
Cohesive energy versus lattice constant curve for fcc Ac v004 view 4346
Cohesive energy versus lattice constant curve for fcc Ag v004 view 3362
Cohesive energy versus lattice constant curve for fcc Al v004 view 2656
Cohesive energy versus lattice constant curve for fcc Am v004 view 4123
Cohesive energy versus lattice constant curve for fcc Ar v004 view 1402
Cohesive energy versus lattice constant curve for fcc As v004 view 2356
Cohesive energy versus lattice constant curve for fcc At v004 view 4049
Cohesive energy versus lattice constant curve for fcc Au v004 view 3460
Cohesive energy versus lattice constant curve for fcc B v003 view 1152
Cohesive energy versus lattice constant curve for fcc Ba v004 view 4068
Cohesive energy versus lattice constant curve for fcc Be v004 view 975
Cohesive energy versus lattice constant curve for fcc Bi v004 view 3521
Cohesive energy versus lattice constant curve for fcc Bk v004 view 4417
Cohesive energy versus lattice constant curve for fcc Br v004 view 2429
Cohesive energy versus lattice constant curve for fcc Ca v004 view 4267
Cohesive energy versus lattice constant curve for fcc Cd v004 view 3312
Cohesive energy versus lattice constant curve for fcc Ce v004 view 4118
Cohesive energy versus lattice constant curve for fcc Cf v004 view 4270
Cohesive energy versus lattice constant curve for fcc Cl v004 view 1134
Cohesive energy versus lattice constant curve for fcc Cm v004 view 4123
Cohesive energy versus lattice constant curve for fcc Co v004 view 2724
Cohesive energy versus lattice constant curve for fcc Cr v004 view 3387
Cohesive energy versus lattice constant curve for fcc Cs v004 view 4784
Cohesive energy versus lattice constant curve for fcc Cu v004 view 4920
Cohesive energy versus lattice constant curve for fcc Dy v004 view 4638
Cohesive energy versus lattice constant curve for fcc Er v004 view 3968
Cohesive energy versus lattice constant curve for fcc Es v004 view 3879
Cohesive energy versus lattice constant curve for fcc Eu v004 view 4491
Cohesive energy versus lattice constant curve for fcc Fe v004 view 3951
Cohesive energy versus lattice constant curve for fcc Fm v004 view 4270
Cohesive energy versus lattice constant curve for fcc Fr v004 view 4859
Cohesive energy versus lattice constant curve for fcc Ga v004 view 2397
Cohesive energy versus lattice constant curve for fcc Gd v004 view 4207
Cohesive energy versus lattice constant curve for fcc Ge v004 view 2198
Cohesive energy versus lattice constant curve for fcc Hf v004 view 4108
Cohesive energy versus lattice constant curve for fcc Hg v004 view 3014
Cohesive energy versus lattice constant curve for fcc Ho v004 view 4564
Cohesive energy versus lattice constant curve for fcc I v004 view 3332
Cohesive energy versus lattice constant curve for fcc In v004 view 3828
Cohesive energy versus lattice constant curve for fcc Ir v004 view 3607
Cohesive energy versus lattice constant curve for fcc K v004 view 4564
Cohesive energy versus lattice constant curve for fcc Kr v004 view 1880
Cohesive energy versus lattice constant curve for fcc La v004 view 5006
Cohesive energy versus lattice constant curve for fcc Li v004 view 3166
Cohesive energy versus lattice constant curve for fcc Lr v004 view 4049
Cohesive energy versus lattice constant curve for fcc Lu v004 view 4712
Cohesive energy versus lattice constant curve for fcc Md v004 view 4123
Cohesive energy versus lattice constant curve for fcc Mg v004 view 3312
Cohesive energy versus lattice constant curve for fcc Mn v004 view 3252
Cohesive energy versus lattice constant curve for fcc Mo v004 view 3620
Cohesive energy versus lattice constant curve for fcc Na v004 view 3760
Cohesive energy versus lattice constant curve for fcc Nb v004 view 4344
Cohesive energy versus lattice constant curve for fcc Nd v004 view 4177
Cohesive energy versus lattice constant curve for fcc Ni v004 view 2586
Cohesive energy versus lattice constant curve for fcc No v004 view 3879
Cohesive energy versus lattice constant curve for fcc Np v004 view 4417
Cohesive energy versus lattice constant curve for fcc Os v004 view 3681
Cohesive energy versus lattice constant curve for fcc P v004 view 1402
Cohesive energy versus lattice constant curve for fcc Pa v004 view 4417
Cohesive energy versus lattice constant curve for fcc Pb v004 view 3681
Cohesive energy versus lattice constant curve for fcc Pd v004 view 3372
Cohesive energy versus lattice constant curve for fcc Pm v004 view 4068
Cohesive energy versus lattice constant curve for fcc Po v004 view 3681
Cohesive energy versus lattice constant curve for fcc Pr v004 view 4655
Cohesive energy versus lattice constant curve for fcc Pt v004 view 3302
Cohesive energy versus lattice constant curve for fcc Pu v004 view 4638
Cohesive energy versus lattice constant curve for fcc Ra v004 view 4893
Cohesive energy versus lattice constant curve for fcc Rb v004 view 4638
Cohesive energy versus lattice constant curve for fcc Re v004 view 3976
Cohesive energy versus lattice constant curve for fcc Rh v004 view 3755
Cohesive energy versus lattice constant curve for fcc Rn v004 view 3491
Cohesive energy versus lattice constant curve for fcc Ru v004 view 3755
Cohesive energy versus lattice constant curve for fcc S v004 view 1243
Cohesive energy versus lattice constant curve for fcc Sb v004 view 3252
Cohesive energy versus lattice constant curve for fcc Sc v004 view 4270
Cohesive energy versus lattice constant curve for fcc Se v004 view 2650
Cohesive energy versus lattice constant curve for fcc Si v004 view 1767
Cohesive energy versus lattice constant curve for fcc Sm v004 view 4417
Cohesive energy versus lattice constant curve for fcc Sn v004 view 3173
Cohesive energy versus lattice constant curve for fcc Sr v004 view 4344
Cohesive energy versus lattice constant curve for fcc Ta v004 view 3829
Cohesive energy versus lattice constant curve for fcc Tb v004 view 4417
Cohesive energy versus lattice constant curve for fcc Tc v004 view 3620
Cohesive energy versus lattice constant curve for fcc Te v004 view 3607
Cohesive energy versus lattice constant curve for fcc Th v004 view 4804
Cohesive energy versus lattice constant curve for fcc Ti v004 view 3690
Cohesive energy versus lattice constant curve for fcc Tl v004 view 3534
Cohesive energy versus lattice constant curve for fcc Tm v004 view 4417
Cohesive energy versus lattice constant curve for fcc U v004 view 4197
Cohesive energy versus lattice constant curve for fcc V v004 view 4049
Cohesive energy versus lattice constant curve for fcc W v004 view 4344
Cohesive energy versus lattice constant curve for fcc Xe v004 view 3541
Cohesive energy versus lattice constant curve for fcc Y v004 view 4417
Cohesive energy versus lattice constant curve for fcc Yb v004 view 3949
Cohesive energy versus lattice constant curve for fcc Zn v004 view 2724
Cohesive energy versus lattice constant curve for fcc Zr v004 view 4270
Cohesive energy versus lattice constant curve for sc Ac v004 view 4386
Cohesive energy versus lattice constant curve for sc Ag v004 view 3730
Cohesive energy versus lattice constant curve for sc Al v004 view 2984
Cohesive energy versus lattice constant curve for sc Am v004 view 4417
Cohesive energy versus lattice constant curve for sc Ar v004 view 2209
Cohesive energy versus lattice constant curve for sc As v004 view 3239
Cohesive energy versus lattice constant curve for sc At v004 view 4123
Cohesive energy versus lattice constant curve for sc Au v004 view 4270
Cohesive energy versus lattice constant curve for sc B v004 view 905
Cohesive energy versus lattice constant curve for sc Ba v004 view 4638
Cohesive energy versus lattice constant curve for sc Be v004 view 1546
Cohesive energy versus lattice constant curve for sc Bi v004 view 3680
Cohesive energy versus lattice constant curve for sc Bk v004 view 4417
Cohesive energy versus lattice constant curve for sc Br v004 view 3239
Cohesive energy versus lattice constant curve for sc C v003 view 1056
Cohesive energy versus lattice constant curve for sc Ca v004 view 4564
Cohesive energy versus lattice constant curve for sc Cd v004 view 3902
Cohesive energy versus lattice constant curve for sc Ce v004 view 4207
Cohesive energy versus lattice constant curve for sc Cf v004 view 4257
Cohesive energy versus lattice constant curve for sc Cl v004 view 1841
Cohesive energy versus lattice constant curve for sc Cm v004 view 3899
Cohesive energy versus lattice constant curve for sc Co v004 view 3534
Cohesive energy versus lattice constant curve for sc Cr v004 view 3976
Cohesive energy versus lattice constant curve for sc Cs v004 view 5227
Cohesive energy versus lattice constant curve for sc Cu v004 view 4994
Cohesive energy versus lattice constant curve for sc Dy v004 view 4638
Cohesive energy versus lattice constant curve for sc Er v004 view 4118
Cohesive energy versus lattice constant curve for sc Es v004 view 4344
Cohesive energy versus lattice constant curve for sc Eu v004 view 4859
Cohesive energy versus lattice constant curve for sc Fe v004 view 3521
Cohesive energy versus lattice constant curve for sc Fm v004 view 4638
Cohesive energy versus lattice constant curve for sc Fr v004 view 4638
Cohesive energy versus lattice constant curve for sc Ga v004 view 3313
Cohesive energy versus lattice constant curve for sc Gd v004 view 3959
Cohesive energy versus lattice constant curve for sc Ge v004 view 3313
Cohesive energy versus lattice constant curve for sc Hf v004 view 4638
Cohesive energy versus lattice constant curve for sc Hg v004 view 3902
Cohesive energy versus lattice constant curve for sc Ho v004 view 4638
Cohesive energy versus lattice constant curve for sc I v004 view 3730
Cohesive energy versus lattice constant curve for sc In v004 view 3976
Cohesive energy versus lattice constant curve for sc Ir v004 view 3976
Cohesive energy versus lattice constant curve for sc K v004 view 4436
Cohesive energy versus lattice constant curve for sc Kr v004 view 2705
Cohesive energy versus lattice constant curve for sc La v004 view 4157
Cohesive energy versus lattice constant curve for sc Li v004 view 3282
Cohesive energy versus lattice constant curve for sc Lr v004 view 4157
Cohesive energy versus lattice constant curve for sc Lu v004 view 4344
Cohesive energy versus lattice constant curve for sc Md v004 view 4356
Cohesive energy versus lattice constant curve for sc Mg v004 view 4049
Cohesive energy versus lattice constant curve for sc Mn v004 view 3755
Cohesive energy versus lattice constant curve for sc Mo v004 view 4883
Cohesive energy versus lattice constant curve for sc Na v004 view 4187
Cohesive energy versus lattice constant curve for sc Nb v004 view 3919
Cohesive energy versus lattice constant curve for sc Nd v004 view 4267
Cohesive energy versus lattice constant curve for sc Ni v004 view 4025
Cohesive energy versus lattice constant curve for sc No v004 view 4491
Cohesive energy versus lattice constant curve for sc Np v004 view 4128
Cohesive energy versus lattice constant curve for sc Os v004 view 4049
Cohesive energy versus lattice constant curve for sc P v004 view 2209
Cohesive energy versus lattice constant curve for sc Pa v004 view 4406
Cohesive energy versus lattice constant curve for sc Pb v004 view 3809
Cohesive energy versus lattice constant curve for sc Pd v004 view 3551
Cohesive energy versus lattice constant curve for sc Pm v004 view 4685
Cohesive energy versus lattice constant curve for sc Po v004 view 3976
Cohesive energy versus lattice constant curve for sc Pr v004 view 4564
Cohesive energy versus lattice constant curve for sc Pt v004 view 3640
Cohesive energy versus lattice constant curve for sc Pu v004 view 4147
Cohesive energy versus lattice constant curve for sc Ra v004 view 4356
Cohesive energy versus lattice constant curve for sc Rb v004 view 4157
Cohesive energy versus lattice constant curve for sc Re v004 view 4187
Cohesive energy versus lattice constant curve for sc Rh v004 view 3660
Cohesive energy versus lattice constant curve for sc Rn v004 view 3839
Cohesive energy versus lattice constant curve for sc Ru v004 view 3902
Cohesive energy versus lattice constant curve for sc S v004 view 1988
Cohesive energy versus lattice constant curve for sc Sb v004 view 3902
Cohesive energy versus lattice constant curve for sc Sc v004 view 4118
Cohesive energy versus lattice constant curve for sc Se v004 view 3166
Cohesive energy versus lattice constant curve for sc Si v004 view 2337
Cohesive energy versus lattice constant curve for sc Sm v004 view 4638
Cohesive energy versus lattice constant curve for sc Sn v004 view 3976
Cohesive energy versus lattice constant curve for sc Sr v004 view 4088
Cohesive energy versus lattice constant curve for sc Ta v004 view 4196
Cohesive energy versus lattice constant curve for sc Tb v004 view 4088
Cohesive energy versus lattice constant curve for sc Tc v004 view 3680
Cohesive energy versus lattice constant curve for sc Te v004 view 3902
Cohesive energy versus lattice constant curve for sc Th v004 view 4257
Cohesive energy versus lattice constant curve for sc Ti v004 view 3988
Cohesive energy versus lattice constant curve for sc Tl v004 view 4123
Cohesive energy versus lattice constant curve for sc Tm v004 view 4187
Cohesive energy versus lattice constant curve for sc U v004 view 4417
Cohesive energy versus lattice constant curve for sc V v004 view 3949
Cohesive energy versus lattice constant curve for sc W v004 view 4196
Cohesive energy versus lattice constant curve for sc Xe v004 view 4196
Cohesive energy versus lattice constant curve for sc Y v004 view 4564
Cohesive energy versus lattice constant curve for sc Yb v004 view 4417
Cohesive energy versus lattice constant curve for sc Zn v004 view 3534
Cohesive energy versus lattice constant curve for sc Zr v004 view 4187


Elastic constants for cubic crystals at zero temperature and pressure v005

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/49c5c255

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc H at zero temperature v005 view 418581
Elastic constants for bcc He at zero temperature v005 view 527445
Elastic constants for diamond Ca at zero temperature v000 view 9658
Elastic constants for diamond He at zero temperature v000 view 539670
Elastic constants for diamond Os at zero temperature v000 view 44983
Elastic constants for fcc H at zero temperature v005 view 433789
Elastic constants for fcc He at zero temperature v005 view 538643
Elastic constants for sc H at zero temperature v005 view 328422
Elastic constants for sc He at zero temperature v005 view 413640


Elastic constants for cubic crystals at zero temperature and pressure v006

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

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Ac at zero temperature v006 view 3167
Elastic constants for bcc Ag at zero temperature v006 view 6206
Elastic constants for bcc Al at zero temperature v006 view 14075
Elastic constants for bcc Am at zero temperature v006 view 4670
Elastic constants for bcc Ar at zero temperature v006 view 39506
Elastic constants for bcc As at zero temperature v006 view 14715
Elastic constants for bcc At at zero temperature v006 view 10013
Elastic constants for bcc Au at zero temperature v006 view 8125
Elastic constants for bcc B at zero temperature v006 view 67561
Elastic constants for bcc Ba at zero temperature v006 view 3071
Elastic constants for bcc Be at zero temperature v006 view 58636
Elastic constants for bcc Bi at zero temperature v006 view 5886
Elastic constants for bcc Bk at zero temperature v006 view 5150
Elastic constants for bcc Br at zero temperature v006 view 9501
Elastic constants for bcc C at zero temperature v006 view 94016
Elastic constants for bcc Ca at zero temperature v006 view 4382
Elastic constants for bcc Cd at zero temperature v006 view 11004
Elastic constants for bcc Ce at zero temperature v006 view 3295
Elastic constants for bcc Cf at zero temperature v006 view 5470
Elastic constants for bcc Cl at zero temperature v006 view 39762
Elastic constants for bcc Cm at zero temperature v006 view 4446
Elastic constants for bcc Co at zero temperature v006 view 14139
Elastic constants for bcc Cr at zero temperature v006 view 7230
Elastic constants for bcc Cs at zero temperature v006 view 2623
Elastic constants for bcc Cu at zero temperature v006 view 8957
Elastic constants for bcc Dy at zero temperature v006 view 8157
Elastic constants for bcc Er at zero temperature v006 view 4127
Elastic constants for bcc Es at zero temperature v006 view 5342
Elastic constants for bcc Eu at zero temperature v006 view 3903
Elastic constants for bcc F at zero temperature v006 view 129523
Elastic constants for bcc Fe at zero temperature v006 view 9309
Elastic constants for bcc Fm at zero temperature v006 view 4862
Elastic constants for bcc Fr at zero temperature v006 view 2495
Elastic constants for bcc Ga at zero temperature v006 view 11740
Elastic constants for bcc Gd at zero temperature v006 view 3871
Elastic constants for bcc Ge at zero temperature v006 view 12092
Elastic constants for bcc Hf at zero temperature v006 view 8125
Elastic constants for bcc Hg at zero temperature v006 view 12252
Elastic constants for bcc Ho at zero temperature v006 view 7869
Elastic constants for bcc I at zero temperature v006 view 9117
Elastic constants for bcc In at zero temperature v006 view 7070
Elastic constants for bcc Ir at zero temperature v006 view 10652
Elastic constants for bcc K at zero temperature v006 view 3263
Elastic constants for bcc Kr at zero temperature v006 view 32693
Elastic constants for bcc La at zero temperature v006 view 3167
Elastic constants for bcc Li at zero temperature v006 view 13627
Elastic constants for bcc Lr at zero temperature v006 view 9501
Elastic constants for bcc Lu at zero temperature v006 view 3679
Elastic constants for bcc Md at zero temperature v006 view 4063
Elastic constants for bcc Mg at zero temperature v006 view 7262
Elastic constants for bcc Mn at zero temperature v006 view 8509
Elastic constants for bcc Mo at zero temperature v006 view 5662
Elastic constants for bcc N at zero temperature v006 view 104156
Elastic constants for bcc Na at zero temperature v006 view 4894
Elastic constants for bcc Nb at zero temperature v006 view 5214
Elastic constants for bcc Nd at zero temperature v006 view 6430
Elastic constants for bcc Ne at zero temperature v006 view 134898
Elastic constants for bcc Ni at zero temperature v006 view 10300
Elastic constants for bcc No at zero temperature v006 view 4542
Elastic constants for bcc Np at zero temperature v006 view 3551
Elastic constants for bcc O at zero temperature v006 view 119863
Elastic constants for bcc Os at zero temperature v006 view 12828
Elastic constants for bcc P at zero temperature v006 view 30581
Elastic constants for bcc Pa at zero temperature v006 view 3679
Elastic constants for bcc Pb at zero temperature v006 view 6494
Elastic constants for bcc Pd at zero temperature v006 view 7134
Elastic constants for bcc Pm at zero temperature v006 view 3391
Elastic constants for bcc Po at zero temperature v006 view 6910
Elastic constants for bcc Pr at zero temperature v006 view 3455
Elastic constants for bcc Pt at zero temperature v006 view 7453
Elastic constants for bcc Pu at zero temperature v006 view 3519
Elastic constants for bcc Ra at zero temperature v006 view 7453
Elastic constants for bcc Rb at zero temperature v006 view 2975
Elastic constants for bcc Re at zero temperature v006 view 6014
Elastic constants for bcc Rh at zero temperature v006 view 6686
Elastic constants for bcc Rn at zero temperature v006 view 7389
Elastic constants for bcc Ru at zero temperature v006 view 23480
Elastic constants for bcc S at zero temperature v006 view 41298
Elastic constants for bcc Sb at zero temperature v006 view 6494
Elastic constants for bcc Sc at zero temperature v006 view 4446
Elastic constants for bcc Se at zero temperature v006 view 9501
Elastic constants for bcc Si at zero temperature v006 view 35092
Elastic constants for bcc Sm at zero temperature v006 view 3647
Elastic constants for bcc Sn at zero temperature v006 view 7549
Elastic constants for bcc Sr at zero temperature v006 view 8285
Elastic constants for bcc Ta at zero temperature v006 view 5822
Elastic constants for bcc Tb at zero temperature v006 view 3871
Elastic constants for bcc Tc at zero temperature v006 view 6174
Elastic constants for bcc Te at zero temperature v006 view 7102
Elastic constants for bcc Th at zero temperature v006 view 3103
Elastic constants for bcc Ti at zero temperature v006 view 5214
Elastic constants for bcc Tl at zero temperature v006 view 5982
Elastic constants for bcc Tm at zero temperature v006 view 3583
Elastic constants for bcc U at zero temperature v006 view 3679
Elastic constants for bcc V at zero temperature v006 view 6046
Elastic constants for bcc W at zero temperature v006 view 4638
Elastic constants for bcc Xe at zero temperature v006 view 8829
Elastic constants for bcc Y at zero temperature v006 view 3583
Elastic constants for bcc Yb at zero temperature v006 view 3967
Elastic constants for bcc Zn at zero temperature v006 view 10268
Elastic constants for bcc Zr at zero temperature v006 view 4287
Elastic constants for diamond Ac at zero temperature v001 view 19801
Elastic constants for diamond Al at zero temperature v001 view 58188
Elastic constants for diamond Ar at zero temperature v001 view 18298
Elastic constants for diamond As at zero temperature v001 view 79813
Elastic constants for diamond At at zero temperature v001 view 38995
Elastic constants for diamond Be at zero temperature v001 view 445735
Elastic constants for diamond Bi at zero temperature v001 view 58892
Elastic constants for diamond Cd at zero temperature v001 view 19513
Elastic constants for diamond Ce at zero temperature v001 view 23928
Elastic constants for diamond Co at zero temperature v001 view 65993
Elastic constants for diamond Fm at zero temperature v001 view 29334
Elastic constants for diamond Ga at zero temperature v001 view 61931
Elastic constants for diamond Ge at zero temperature v001 view 67657
Elastic constants for diamond Hf at zero temperature v001 view 30805
Elastic constants for diamond Hg at zero temperature v001 view 10109
Elastic constants for diamond Ir at zero temperature v001 view 48303
Elastic constants for diamond Kr at zero temperature v001 view 17498
Elastic constants for diamond La at zero temperature v001 view 26071
Elastic constants for diamond Mg at zero temperature v001 view 14715
Elastic constants for diamond Mo at zero temperature v001 view 47312
Elastic constants for diamond Ne at zero temperature v001 view 175204
Elastic constants for diamond No at zero temperature v001 view 8413
Elastic constants for diamond Pd at zero temperature v001 view 42673
Elastic constants for diamond Po at zero temperature v001 view 41906
Elastic constants for diamond Pu at zero temperature v001 view 21944
Elastic constants for diamond Rb at zero temperature v001 view 20825
Elastic constants for diamond Rn at zero temperature v001 view 10876
Elastic constants for diamond Ru at zero temperature v001 view 44401
Elastic constants for diamond Se at zero temperature v001 view 63882
Elastic constants for diamond Si at zero temperature v001 view 70312
Elastic constants for diamond Sr at zero temperature v001 view 10332
Elastic constants for diamond Ti at zero temperature v001 view 49071
Elastic constants for diamond U at zero temperature v001 view 23832
Elastic constants for diamond Xe at zero temperature v001 view 16698
Elastic constants for diamond Yb at zero temperature v001 view 6654
Elastic constants for diamond Zn at zero temperature v001 view 47664
Elastic constants for diamond Zr at zero temperature v001 view 24280
Elastic constants for fcc Ac at zero temperature v006 view 3711
Elastic constants for fcc Ag at zero temperature v006 view 7293
Elastic constants for fcc Al at zero temperature v006 view 32693
Elastic constants for fcc Am at zero temperature v006 view 8381
Elastic constants for fcc Ar at zero temperature v006 view 45264
Elastic constants for fcc As at zero temperature v006 view 28182
Elastic constants for fcc At at zero temperature v006 view 5630
Elastic constants for fcc Au at zero temperature v006 view 8893
Elastic constants for fcc B at zero temperature v006 view 88194
Elastic constants for fcc Ba at zero temperature v006 view 2847
Elastic constants for fcc Be at zero temperature v006 view 50063
Elastic constants for fcc Bi at zero temperature v006 view 5854
Elastic constants for fcc Bk at zero temperature v006 view 5054
Elastic constants for fcc Br at zero temperature v006 view 31061
Elastic constants for fcc C at zero temperature v006 view 93440
Elastic constants for fcc Ca at zero temperature v006 view 5982
Elastic constants for fcc Cd at zero temperature v006 view 7357
Elastic constants for fcc Ce at zero temperature v006 view 14331
Elastic constants for fcc Cf at zero temperature v006 view 5150
Elastic constants for fcc Cl at zero temperature v006 view 42353
Elastic constants for fcc Cm at zero temperature v006 view 4478
Elastic constants for fcc Co at zero temperature v006 view 14651
Elastic constants for fcc Cr at zero temperature v006 view 11292
Elastic constants for fcc Cs at zero temperature v006 view 3103
Elastic constants for fcc Cu at zero temperature v006 view 8829
Elastic constants for fcc Dy at zero temperature v006 view 8701
Elastic constants for fcc Er at zero temperature v006 view 4031
Elastic constants for fcc Es at zero temperature v006 view 8765
Elastic constants for fcc Eu at zero temperature v006 view 18810
Elastic constants for fcc F at zero temperature v006 view 141199
Elastic constants for fcc Fe at zero temperature v006 view 8605
Elastic constants for fcc Fm at zero temperature v006 view 5182
Elastic constants for fcc Fr at zero temperature v006 view 3487
Elastic constants for fcc Ga at zero temperature v006 view 34196
Elastic constants for fcc Gd at zero temperature v006 view 3647
Elastic constants for fcc Ge at zero temperature v006 view 30070
Elastic constants for fcc Hf at zero temperature v006 view 5630
Elastic constants for fcc Hg at zero temperature v006 view 8925
Elastic constants for fcc Ho at zero temperature v006 view 8445
Elastic constants for fcc I at zero temperature v006 view 7421
Elastic constants for fcc In at zero temperature v006 view 6590
Elastic constants for fcc Ir at zero temperature v006 view 7965
Elastic constants for fcc K at zero temperature v006 view 3135
Elastic constants for fcc Kr at zero temperature v006 view 30166
Elastic constants for fcc La at zero temperature v006 view 3743
Elastic constants for fcc Li at zero temperature v006 view 9277
Elastic constants for fcc Lr at zero temperature v006 view 5598
Elastic constants for fcc Lu at zero temperature v006 view 3839
Elastic constants for fcc Md at zero temperature v006 view 8797
Elastic constants for fcc Mg at zero temperature v006 view 7453
Elastic constants for fcc Mn at zero temperature v006 view 11164
Elastic constants for fcc Mo at zero temperature v006 view 5342
Elastic constants for fcc N at zero temperature v006 view 104508
Elastic constants for fcc Na at zero temperature v006 view 9405
Elastic constants for fcc Nb at zero temperature v006 view 4830
Elastic constants for fcc Nd at zero temperature v006 view 3807
Elastic constants for fcc Ne at zero temperature v006 view 130579
Elastic constants for fcc Ni at zero temperature v006 view 34004
Elastic constants for fcc No at zero temperature v006 view 5182
Elastic constants for fcc Np at zero temperature v006 view 4287
Elastic constants for fcc O at zero temperature v006 view 122838
Elastic constants for fcc Os at zero temperature v006 view 7677
Elastic constants for fcc P at zero temperature v006 view 42993
Elastic constants for fcc Pa at zero temperature v006 view 8125
Elastic constants for fcc Pb at zero temperature v006 view 12540
Elastic constants for fcc Pd at zero temperature v006 view 11612
Elastic constants for fcc Pm at zero temperature v006 view 4095
Elastic constants for fcc Po at zero temperature v006 view 7389
Elastic constants for fcc Pr at zero temperature v006 view 13787
Elastic constants for fcc Pt at zero temperature v006 view 13371
Elastic constants for fcc Pu at zero temperature v006 view 8445
Elastic constants for fcc Ra at zero temperature v006 view 3871
Elastic constants for fcc Rb at zero temperature v006 view 7421
Elastic constants for fcc Re at zero temperature v006 view 6110
Elastic constants for fcc Rh at zero temperature v006 view 7038
Elastic constants for fcc Rn at zero temperature v006 view 5790
Elastic constants for fcc Ru at zero temperature v006 view 7581
Elastic constants for fcc S at zero temperature v006 view 43345
Elastic constants for fcc Sb at zero temperature v006 view 7773
Elastic constants for fcc Sc at zero temperature v006 view 5086
Elastic constants for fcc Se at zero temperature v006 view 28790
Elastic constants for fcc Si at zero temperature v006 view 35572
Elastic constants for fcc Sm at zero temperature v006 view 8445
Elastic constants for fcc Sn at zero temperature v006 view 7741
Elastic constants for fcc Sr at zero temperature v006 view 3807
Elastic constants for fcc Ta at zero temperature v006 view 4734
Elastic constants for fcc Tb at zero temperature v006 view 4255
Elastic constants for fcc Tc at zero temperature v006 view 5790
Elastic constants for fcc Te at zero temperature v006 view 7166
Elastic constants for fcc Th at zero temperature v006 view 3231
Elastic constants for fcc Ti at zero temperature v006 view 6206
Elastic constants for fcc Tl at zero temperature v006 view 6590
Elastic constants for fcc Tm at zero temperature v006 view 3967
Elastic constants for fcc U at zero temperature v006 view 5054
Elastic constants for fcc User01 at zero temperature v001 view 134770
Elastic constants for fcc V at zero temperature v006 view 10716
Elastic constants for fcc W at zero temperature v006 view 5502
Elastic constants for fcc Xe at zero temperature v006 view 6622
Elastic constants for fcc Y at zero temperature v006 view 3935
Elastic constants for fcc Yb at zero temperature v006 view 20377
Elastic constants for fcc Zn at zero temperature v006 view 29206
Elastic constants for fcc Zr at zero temperature v006 view 4638
Elastic constants for sc Ac at zero temperature v006 view 2431
Elastic constants for sc Ag at zero temperature v006 view 5150
Elastic constants for sc Al at zero temperature v006 view 6686
Elastic constants for sc Am at zero temperature v006 view 3711
Elastic constants for sc Ar at zero temperature v006 view 32757
Elastic constants for sc As at zero temperature v006 view 7070
Elastic constants for sc At at zero temperature v006 view 9277
Elastic constants for sc Au at zero temperature v006 view 5214
Elastic constants for sc B at zero temperature v006 view 53070
Elastic constants for sc Ba at zero temperature v006 view 7166
Elastic constants for sc Be at zero temperature v006 view 37587
Elastic constants for sc Bi at zero temperature v006 view 4446
Elastic constants for sc Bk at zero temperature v006 view 5918
Elastic constants for sc Br at zero temperature v006 view 6750
Elastic constants for sc C at zero temperature v006 view 69096
Elastic constants for sc Ca at zero temperature v006 view 4702
Elastic constants for sc Cd at zero temperature v006 view 5374
Elastic constants for sc Ce at zero temperature v006 view 2463
Elastic constants for sc Cf at zero temperature v006 view 3711
Elastic constants for sc Cl at zero temperature v006 view 31477
Elastic constants for sc Cm at zero temperature v006 view 3615
Elastic constants for sc Co at zero temperature v006 view 7102
Elastic constants for sc Cr at zero temperature v006 view 5438
Elastic constants for sc Cs at zero temperature v006 view 1887
Elastic constants for sc Cu at zero temperature v006 view 5150
Elastic constants for sc Dy at zero temperature v006 view 3327
Elastic constants for sc Er at zero temperature v006 view 3999
Elastic constants for sc Es at zero temperature v006 view 4159
Elastic constants for sc Eu at zero temperature v006 view 6750
Elastic constants for sc F at zero temperature v006 view 107483
Elastic constants for sc Fe at zero temperature v006 view 9533
Elastic constants for sc Fm at zero temperature v006 view 7965
Elastic constants for sc Fr at zero temperature v006 view 2175
Elastic constants for sc Ga at zero temperature v006 view 13787
Elastic constants for sc Gd at zero temperature v006 view 2815
Elastic constants for sc Ge at zero temperature v006 view 7389
Elastic constants for sc Hf at zero temperature v006 view 3583
Elastic constants for sc Hg at zero temperature v006 view 5598
Elastic constants for sc Ho at zero temperature v006 view 3807
Elastic constants for sc I at zero temperature v006 view 10300
Elastic constants for sc In at zero temperature v006 view 5342
Elastic constants for sc Ir at zero temperature v006 view 5214
Elastic constants for sc K at zero temperature v006 view 2783
Elastic constants for sc Kr at zero temperature v006 view 13084
Elastic constants for sc La at zero temperature v006 view 8445
Elastic constants for sc Li at zero temperature v006 view 11164
Elastic constants for sc Lr at zero temperature v006 view 4319
Elastic constants for sc Lu at zero temperature v006 view 2975
Elastic constants for sc Md at zero temperature v006 view 3391
Elastic constants for sc Mg at zero temperature v006 view 6334
Elastic constants for sc Mn at zero temperature v006 view 7421
Elastic constants for sc Mo at zero temperature v006 view 4063
Elastic constants for sc N at zero temperature v006 view 90625
Elastic constants for sc Na at zero temperature v006 view 3775
Elastic constants for sc Nb at zero temperature v006 view 4446
Elastic constants for sc Nd at zero temperature v006 view 7389
Elastic constants for sc Ne at zero temperature v006 view 129076
Elastic constants for sc Ni at zero temperature v006 view 7070
Elastic constants for sc No at zero temperature v006 view 3167
Elastic constants for sc Np at zero temperature v006 view 4159
Elastic constants for sc O at zero temperature v006 view 104604
Elastic constants for sc Os at zero temperature v006 view 5342
Elastic constants for sc P at zero temperature v006 view 8861
Elastic constants for sc Pa at zero temperature v006 view 2815
Elastic constants for sc Pb at zero temperature v006 view 4830
Elastic constants for sc Pd at zero temperature v006 view 9821
Elastic constants for sc Pm at zero temperature v006 view 2655
Elastic constants for sc Po at zero temperature v006 view 5598
Elastic constants for sc Pr at zero temperature v006 view 3007
Elastic constants for sc Pt at zero temperature v006 view 11100
Elastic constants for sc Pu at zero temperature v006 view 3071
Elastic constants for sc Ra at zero temperature v006 view 6750
Elastic constants for sc Rb at zero temperature v006 view 2655
Elastic constants for sc Re at zero temperature v006 view 4958
Elastic constants for sc Rh at zero temperature v006 view 5374
Elastic constants for sc Rn at zero temperature v006 view 4319
Elastic constants for sc Ru at zero temperature v006 view 4414
Elastic constants for sc S at zero temperature v006 view 31093
Elastic constants for sc Sb at zero temperature v006 view 5598
Elastic constants for sc Sc at zero temperature v006 view 3327
Elastic constants for sc Se at zero temperature v006 view 6974
Elastic constants for sc Si at zero temperature v006 view 9373
Elastic constants for sc Sm at zero temperature v006 view 2783
Elastic constants for sc Sn at zero temperature v006 view 5534
Elastic constants for sc Sr at zero temperature v006 view 2847
Elastic constants for sc Ta at zero temperature v006 view 3839
Elastic constants for sc Tb at zero temperature v006 view 4446
Elastic constants for sc Tc at zero temperature v006 view 8413
Elastic constants for sc Te at zero temperature v006 view 5534
Elastic constants for sc Th at zero temperature v006 view 4958
Elastic constants for sc Ti at zero temperature v006 view 4159
Elastic constants for sc Tl at zero temperature v006 view 5182
Elastic constants for sc Tm at zero temperature v006 view 4319
Elastic constants for sc U at zero temperature v006 view 2719
Elastic constants for sc V at zero temperature v006 view 8541
Elastic constants for sc W at zero temperature v006 view 4446
Elastic constants for sc Xe at zero temperature v006 view 5406
Elastic constants for sc Y at zero temperature v006 view 3519
Elastic constants for sc Yb at zero temperature v006 view 3391
Elastic constants for sc Zn at zero temperature v006 view 7166
Elastic constants for sc Zr at zero temperature v006 view 3263


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Ac at zero temperature v004 view 3852
Elastic constants for hcp Ag at zero temperature v004 view 8150
Elastic constants for hcp Al at zero temperature v004 view 33364
Elastic constants for hcp Am at zero temperature v004 view 4935
Elastic constants for hcp Ar at zero temperature v004 view 51893
Elastic constants for hcp As at zero temperature v004 view 35720
Elastic constants for hcp At at zero temperature v004 view 6813
Elastic constants for hcp Au at zero temperature v004 view 9073
Elastic constants for hcp B at zero temperature v004 view 89555
Elastic constants for hcp Ba at zero temperature v004 view 3502
Elastic constants for hcp Be at zero temperature v004 view 70708
Elastic constants for hcp Bi at zero temperature v004 view 7450
Elastic constants for hcp Bk at zero temperature v004 view 6208
Elastic constants for hcp Br at zero temperature v004 view 36229
Elastic constants for hcp C at zero temperature v004 view 120627
Elastic constants for hcp Ca at zero temperature v004 view 4712
Elastic constants for hcp Cd at zero temperature v004 view 7832
Elastic constants for hcp Ce at zero temperature v004 view 3534
Elastic constants for hcp Cf at zero temperature v004 view 4839
Elastic constants for hcp Cl at zero temperature v004 view 53644
Elastic constants for hcp Cm at zero temperature v004 view 5667
Elastic constants for hcp Co at zero temperature v004 view 29767
Elastic constants for hcp Cr at zero temperature v004 view 8564
Elastic constants for hcp Cs at zero temperature v004 view 2961
Elastic constants for hcp Cu at zero temperature v004 view 11875
Elastic constants for hcp Dy at zero temperature v004 view 4521
Elastic constants for hcp Er at zero temperature v004 view 4425
Elastic constants for hcp Es at zero temperature v004 view 6144
Elastic constants for hcp Eu at zero temperature v004 view 4202
Elastic constants for hcp F at zero temperature v004 view 156920
Elastic constants for hcp Fe at zero temperature v004 view 9710
Elastic constants for hcp Fm at zero temperature v004 view 5380
Elastic constants for hcp Fr at zero temperature v004 view 2897
Elastic constants for hcp Ga at zero temperature v004 view 37853
Elastic constants for hcp Gd at zero temperature v004 view 4457
Elastic constants for hcp Ge at zero temperature v004 view 35879
Elastic constants for hcp H at zero temperature v004 view 457260
Elastic constants for hcp He at zero temperature v004 view 607049
Elastic constants for hcp Hf at zero temperature v004 view 5890
Elastic constants for hcp Hg at zero temperature v004 view 10219
Elastic constants for hcp Ho at zero temperature v004 view 4616
Elastic constants for hcp I at zero temperature v004 view 10888
Elastic constants for hcp In at zero temperature v004 view 10124
Elastic constants for hcp Ir at zero temperature v004 view 8246
Elastic constants for hcp K at zero temperature v004 view 5699
Elastic constants for hcp Kr at zero temperature v004 view 40941
Elastic constants for hcp La at zero temperature v004 view 5826
Elastic constants for hcp Li at zero temperature v004 view 11939
Elastic constants for hcp Lr at zero temperature v004 view 8182
Elastic constants for hcp Lu at zero temperature v004 view 5858
Elastic constants for hcp Md at zero temperature v004 view 6017
Elastic constants for hcp Mg at zero temperature v004 view 7641
Elastic constants for hcp Mn at zero temperature v004 view 8214
Elastic constants for hcp Mo at zero temperature v004 view 6431
Elastic constants for hcp N at zero temperature v004 view 128745
Elastic constants for hcp Na at zero temperature v004 view 5253
Elastic constants for hcp Nb at zero temperature v004 view 5571
Elastic constants for hcp Nd at zero temperature v004 view 3661
Elastic constants for hcp Ne at zero temperature v004 view 158607
Elastic constants for hcp Ni at zero temperature v004 view 31390
Elastic constants for hcp No at zero temperature v004 view 5412
Elastic constants for hcp Np at zero temperature v004 view 4298
Elastic constants for hcp O at zero temperature v004 view 142180
Elastic constants for hcp Os at zero temperature v004 view 7991
Elastic constants for hcp P at zero temperature v004 view 50938
Elastic constants for hcp Pa at zero temperature v004 view 4584
Elastic constants for hcp Pb at zero temperature v004 view 7991
Elastic constants for hcp Pd at zero temperature v004 view 9010
Elastic constants for hcp Pm at zero temperature v004 view 4011
Elastic constants for hcp Po at zero temperature v004 view 8691
Elastic constants for hcp Pr at zero temperature v004 view 3916
Elastic constants for hcp Pt at zero temperature v004 view 9264
Elastic constants for hcp Pu at zero temperature v004 view 4648
Elastic constants for hcp Ra at zero temperature v004 view 3502
Elastic constants for hcp Rb at zero temperature v004 view 3725
Elastic constants for hcp Re at zero temperature v004 view 10952
Elastic constants for hcp Rh at zero temperature v004 view 8882
Elastic constants for hcp Rn at zero temperature v004 view 6940
Elastic constants for hcp Ru at zero temperature v004 view 7641
Elastic constants for hcp S at zero temperature v004 view 52752
Elastic constants for hcp Sb at zero temperature v004 view 9296
Elastic constants for hcp Sc at zero temperature v004 view 5921
Elastic constants for hcp Se at zero temperature v004 view 33937
Elastic constants for hcp Si at zero temperature v004 view 42660
Elastic constants for hcp Sm at zero temperature v004 view 4393
Elastic constants for hcp Sn at zero temperature v004 view 11079
Elastic constants for hcp Sr at zero temperature v004 view 4266
Elastic constants for hcp Ta at zero temperature v004 view 5539
Elastic constants for hcp Tb at zero temperature v004 view 4489
Elastic constants for hcp Tc at zero temperature v004 view 7481
Elastic constants for hcp Te at zero temperature v004 view 9137
Elastic constants for hcp Th at zero temperature v004 view 3725
Elastic constants for hcp Ti at zero temperature v004 view 7672
Elastic constants for hcp Tl at zero temperature v004 view 8150
Elastic constants for hcp Tm at zero temperature v004 view 4298
Elastic constants for hcp U at zero temperature v004 view 4330
Elastic constants for hcp User01 at zero temperature v000 view 159562
Elastic constants for hcp V at zero temperature v004 view 7099
Elastic constants for hcp W at zero temperature v004 view 5921
Elastic constants for hcp Xe at zero temperature v004 view 9519
Elastic constants for hcp Y at zero temperature v004 view 4362
Elastic constants for hcp Yb at zero temperature v004 view 4553
Elastic constants for hcp Zn at zero temperature v004 view 30722
Elastic constants for hcp Zr at zero temperature v004 view 5985


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 view 3876193


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A10B2C8D_aP42_2_10i_2i_8i_i v000 view 5565931
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v001 view 70790013
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg v001 view 52327169
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v001 view 4136810
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v001 view 4404715
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg v001 view 64384465
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A23B6_cF116_225_ad2f_e v001 view 1315764
Equilibrium crystal structure and energy for MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac v001 view 494543
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B10C10D_mP92_14_2e_10e_10e_e v000 view 71296154
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A2B11_cP39_200_f_begik v001 view 400386
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype A2B11C4_hR34_167_c_cef_be v000 view 3184381
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B12C14D_mP58_13_g_6g_7g_e v000 view 9622567
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B2C2D_oP28_62_2c_2c_2c_c v000 view 2814512
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B2C7D_tP24_113_e_e_cef_a v000 view 289844
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B2C_oP10_58_g_g_a v000 view 315906
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_cI80_206_ad_e v001 view 876612
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_cI80_206_ad_e v001 view 1473662
Equilibrium crystal structure and energy for LaO in AFLOW crystal prototype A2B3_cI80_206_ad_e v001 view 794814
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e v001 view 1284678
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_cP10_224_b_d v001 view 91729
Equilibrium crystal structure and energy for BO in AFLOW crystal prototype A2B3_hP15_152_c_ac v001 view 1135028
Equilibrium crystal structure and energy for LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad v001 view 44099
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 view 682609
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 view 566215
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 view 1290974
Equilibrium crystal structure and energy for PdY in AFLOW crystal prototype A2B3_hR15_148_f_acf v001 view 114848
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype A2B3_hR5_166_c_ac v001 view 142559
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai v001 view 87167
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i v001 view 1542181
Equilibrium crystal structure and energy for LaO in AFLOW crystal prototype A2B3_mC30_12_3i_a4i v001 view 567367
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e v001 view 255620
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v001 view 528374
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v001 view 579320
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab v001 view 1328784
Equilibrium crystal structure and energy for AuO in AFLOW crystal prototype A2B3_oF40_43_b_ab v001 view 1639160
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a v001 view 3393390
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd v001 view 678148
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP20_60_d_cd v001 view 228150
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v001 view 1388924
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v001 view 1485294
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d v000 view 14085516
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf v000 view 10537818
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A2B3C2_hR28_148_cf_2f_cf v000 view 17711841
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2B3C2_oI14_71_e_af_f v000 view 180149
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A2B3C3_aP16_2_2i_3i_3i v000 view 443195
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A2B3C4_oC36_63_f_cf_2cf v000 view 694168
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2B3C6_cP33_221_cd_ag_fh v000 view 229033
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype A2B3C_oC24_36_2a_3a_a v000 view 274236
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B4C6D_oP52_54_f_2f_2c2f_c v000 view 2574730
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_164_abd_di_d v000 view 184567
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_186_ab_bc_b v000 view 501061
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP56_14_4e_8e_2e v000 view 2095092
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_oP84_33_6a_12a_3a v000 view 8588641
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a v000 view 92467
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B4CD2_mC36_12_2i_2j_g_j v000 view 10892595
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B5_hP14_194_bc_fh v001 view 367955
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v001 view 461085
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f v001 view 254811
Equilibrium crystal structure and energy for BH in AFLOW crystal prototype A2B5_mP56_14_4e_10e v001 view 23799299
Equilibrium crystal structure and energy for CeH in AFLOW crystal prototype A2B5_tI28_109_2a_ac v000 view 89302
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B5C2_mC18_12_i_a2i_i v000 view 705358
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype A2B5C3_mC20_12_i_a2i_ci v000 view 643738
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A2B5C3_oC20_38_ab_3a2b_2ab v000 view 92467
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_aP32_2_4i_10i_2i v000 view 8190281
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oC32_63_f_c2f_c v000 view 970981
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oP32_58_eg_3gh_g v000 view 1637762
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD4_mP48_14_2e_5e_e_4e v000 view 9355325
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B6C4D_mP52_14_2e_6e_4e_e v000 view 6996966
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B6CD_oP40_59_ef_ef2g_ab_e v000 view 8088611
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype A2B7_oC18_65_h_ajp v000 view 118308
Equilibrium crystal structure and energy for CeOSi in AFLOW crystal prototype A2B7C2_mP44_14_2e_7e_2e v000 view 2100393
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B7C3_mC48_15_f_e3f_af v000 view 4041839
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B7C3_mP48_14_2e_7e_3e v000 view 3823702
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B7C7D6_aP44_2_2i_7i_7i_6i v000 view 9673366
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C2D3_oP60_33_2a_8a_2a_3a v000 view 64821157
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C6D3_mP76_14_2e_8e_6e_3e v000 view 20580022
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C6D7_mC92_15_2e_4f_2e2f_e3f v000 view 13842568
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype A2B8C_oP88_19_4a_16a_2a v000 view 101298790
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C11D8_mC120_15_f_e4f_e5f_4f v000 view 82944463
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C3D3_oP68_33_2a_9a_3a_3a v000 view 74021584
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C7D6_oP96_29_2a_9a_7a_6a v000 view 21543567
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C9D6_aP52_2_2i_9i_9i_6i v000 view 9158317
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 view 5399657
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v001 view 2511184
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v001 view 1779702
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 view 6309665
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 view 5690586
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 view 21298558
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v001 view 7065801
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 98504
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 227414
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 114459
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 116298
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 119902
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 284690
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 139175
Equilibrium crystal structure and energy for HZr in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 132075
Equilibrium crystal structure and energy for LiS in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 109768
Equilibrium crystal structure and energy for MgPb in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 113523
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 145180
Equilibrium crystal structure and energy for MgSn in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 122183
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype A2B_cF12_225_c_a v000 view 103879
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 122578
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 228665
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 145501
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 view 9734471
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 view 292474
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A2B_cF24_227_c_b v000 view 348961
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 308804
Equilibrium crystal structure and energy for AlU in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 292694
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 281808
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 639468
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 465134
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 284456
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 283071
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 294924
Equilibrium crystal structure and energy for MgNd in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 321942
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 498073
Equilibrium crystal structure and energy for MgSn in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 502855
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 599418
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 308216
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 view 306663837
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 view 1656861
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 view 11460543
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 view 1352040
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 view 2984689
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 view 2697217
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 view 6655617
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 222702
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 270408
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 164038
Equilibrium crystal structure and energy for SeZn in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 124610
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 110799
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 view 10555486
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 view 486852
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_cP6_224_b_a v001 view 59927
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 4365112
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 2805530
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 view 2064172
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v001 view 232567
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f v001 view 74663
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f v001 view 74737
Equilibrium crystal structure and energy for FeW in AFLOW crystal prototype A2B_hP12_194_ah_f v001 view 116320
Equilibrium crystal structure and energy for MgY in AFLOW crystal prototype A2B_hP12_194_ah_f v001 view 78121
Equilibrium crystal structure and energy for ReW in AFLOW crystal prototype A2B_hP12_194_ah_f v001 view 81578
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 view 111682
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v001 view 1102982
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 view 346320
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 view 256944
Equilibrium crystal structure and energy for AlU in AFLOW crystal prototype A2B_hP24_194_fgh_ef v001 view 150650
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A2B_hP24_194_fgh_ef v001 view 74946
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 view 758586
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 view 2107783
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 view 2223345
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v001 view 1053215
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 view 1193802
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_hP3_164_d_a v001 view 72663
Equilibrium crystal structure and energy for BHf in AFLOW crystal prototype A2B_hP3_191_c_b v001 view 76502
Equilibrium crystal structure and energy for BZr in AFLOW crystal prototype A2B_hP3_191_c_b v001 view 78194
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A2B_hP6_164_abd_d v001 view 105338
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_hP6_194_ac_d v001 view 75682
Equilibrium crystal structure and energy for MgSn in AFLOW crystal prototype A2B_hP6_194_ac_d v001 view 71427
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 view 7427719
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 view 291885
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype A2B_hP9_189_fg_ad v001 view 97105
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_hP9_189_fg_ad v001 view 94087
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 view 3945748
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 view 2719762
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 view 2555541
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 view 10131874
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 view 7512162
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 view 11835673
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 view 10169422
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A2B_hR6_166_2c_c v001 view 191770
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 view 44181944
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 view 148977634
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mC24_12_2ij_gi v001 view 1275159
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mC24_12_4i_2i v001 view 965386
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 view 2625129
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 view 4737774
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 view 2827027
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f v001 view 8376982
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v001 view 5925272
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 view 8024561
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 view 12536688
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 view 8088979
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v001 view 52143044
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v001 view 20468045
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 view 21812650
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP12_10_2mo_im v001 view 336463
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mP12_14_2e_e v001 view 660818
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 view 2258286
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v001 view 10067383
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 view 19946917
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 view 11243248
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 view 33285595
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 view 21960848
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oC12_63_2c_c v001 view 100777
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h v001 view 117719
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 view 3852547
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oC24_35_abdf_de v001 view 460705
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 view 3646791
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 view 4248271
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 view 3180258
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 view 18384511
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 view 9974179
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 view 12791856
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 view 43403298
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oF24_70_e_a v001 view 392913
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 view 4763291
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 view 24210516
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 view 16643346
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v001 view 986441
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v001 view 7731871
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A2B_oI6_71_e_a v001 view 90553
Equilibrium crystal structure and energy for PdV in AFLOW crystal prototype A2B_oI6_71_e_a v001 view 86653
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype A2B_oI6_71_e_a v001 view 93130
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 view 526026
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 95260
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 511074
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 135241
Equilibrium crystal structure and energy for LiS in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 298089
Equilibrium crystal structure and energy for MgPb in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 97694
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 204444
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 914293
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 view 1752978
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_oP24_61_2c_c v001 view 1240660
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP24_61_2c_c v001 view 3253584
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 view 3584937
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tI12_140_h_a v001 view 65964
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tI12_141_e_a v001 view 135203
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tI24_139_hi_j v001 view 958539
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e v001 view 370889
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e v001 view 236101
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_tI24_141_h_c v001 view 180076
Equilibrium crystal structure and energy for ClO in AFLOW crystal prototype A2B_tI24_141_h_e v000 view 666928
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tI24_87_2h_h v001 view 1089657
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 view 329107
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 view 3007618
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 view 2117546
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 view 2586509
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype A2B_tI6_139_e_a v001 view 73989
Equilibrium crystal structure and energy for CdHg in AFLOW crystal prototype A2B_tI6_139_e_a v001 view 93056
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A2B_tI6_139_e_a v001 view 73989
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_tI6_139_e_a v001 view 66479
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 view 3466274
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 view 5883088
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 view 19182189
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 view 1518569
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 view 1491699
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 view 945170
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 view 786060
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 view 1323697
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 view 3004158
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 view 2218922
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tP3_123_e_a v001 view 41227
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v001 view 149253
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP48_130_2g_g v001 view 1805911
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 view 4462139
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP48_138_2ij_j v001 view 2528128
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v001 view 2564736
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001 view 108443
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 224137
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 87756
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 106014
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 99977
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 126627
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 view 7167177
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2BC2_hP5_164_d_a_d v000 view 78553
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype A2BC2_hP5_164_d_a_d v000 view 69351
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A2BC2_mP20_11_4e_2e_4e v000 view 1406814
Equilibrium crystal structure and energy for CSiTi in AFLOW crystal prototype A2BC3_hP12_194_f_b_af v000 view 123167
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_hP42_173_2c_a2b_4c v000 view 2316616
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP14_11_2e_e_4e v000 view 404177
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP56_14_4e_2e_8e v000 view 4348763
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2BC8D2_aP104_2_8i_4i_32i_8i v000 view 11683721
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A2BC_aP16_2_4i_2i_2i v000 view 1492435
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A2BC_aP24_2_6i_3i_3i v000 view 3906525
Equilibrium crystal structure and energy for FeMnSi in AFLOW crystal prototype A2BC_cF16_225_c_a_b v000 view 170579
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A2BC_hP4_156_ab_a_b v000 view 283881
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A2BC_hR4_160_2a_a_a v000 view 468521
Equilibrium crystal structure and energy for ClCsI in AFLOW crystal prototype A2BC_hR4_166_c_a_b v000 view 107265
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A2BC_mC32_15_2ef_f_f v000 view 359563
Equilibrium crystal structure and energy for FLiRb in AFLOW crystal prototype A2BC_mC32_15_2ef_f_f v000 view 195462
Equilibrium crystal structure and energy for ClIK in AFLOW crystal prototype A2BC_mP32_14_4e_2e_2e v000 view 717947
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A2BC_oC16_63_f_c_c v000 view 225794
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A2BC_oP8_25_2abd_cd_bc v000 view 490018
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A2BC_oP8_51_ef_e_f v000 view 289918
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A2BC_tP4_115_g_a_c v000 view 164468
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype A2BC_tP4_123_g_c_a v000 view 53301
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A2BC_tP8_129_ac_c_c v000 view 63755
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v001 view 6314798
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype A3B10C3_oP32_51_2ef_e3f3k_ek v000 view 1777346
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype A3B12C_oC64_63_cf_2f2gh_c v000 view 7630986
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B13_tP16_123_abc_defr v001 view 263414
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B20C4D10_oF148_42_ac_2c4e_e_2a4c v000 view 124236950
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype A3B2_cI80_206_e_ad v001 view 2568766
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B2_cI80_206_e_ad v001 view 1193683
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B2_cP20_215_i_2e v001 view 544644
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B2_cP20_221_j_g v001 view 541921
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP10_164_abcd_2d v001 view 129425
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 53375
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 70381
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 51093
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 51608
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 77007
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A3B2_hR10_167_e_c v001 view 1639455
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B2_hR10_167_e_c v001 view 671051
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A3B2_mP20_11_2e2f_2ef v001 view 1842279
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B2_oC20_63_cg_g v001 view 103805
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A3B2_oP20_62_3c_2c v001 view 486116
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A3B2_tI10_139_ae_e v001 view 64860
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype A3B2_tP10_127_ah_g v000 view 69203
Equilibrium crystal structure and energy for CaCd in AFLOW crystal prototype A3B2_tP20_136_dfg_j v001 view 121916
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a v000 view 1476754
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A3B2C_cF96_227_f_e_c v000 view 2348715
Equilibrium crystal structure and energy for CuMgSi in AFLOW crystal prototype A3B2C_hP12_194_h_f_a v000 view 84737
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3B2C_oC24_63_cf_2c_c v000 view 149891
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A3B3C5D_mP48_14_3e_3e_5e_e v000 view 2202873
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B3C_oP56_33_6a_6a_2a v000 view 7379424
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_216_abe_2e v001 view 348225
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cF56_227_ad_e v001 view 607075
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e v001 view 1025460
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cI28_220_a_c v001 view 1126642
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cP7_215_c_e v001 view 140173
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype A3B4_cP7_221_d_ac v001 view 87536
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP14_176_h_ch v001 view 923396
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP14_187_jk_adjk v001 view 804893
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf v001 view 1464901
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf v001 view 1521294
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_hR14_166_acd_ch v001 view 1458323
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hR7_160_b_ab v001 view 1813985
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_mP28_10_acehmno_2m2n2o v001 view 2396568
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oC28_63_cf_acf v001 view 1219916
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v001 view 2566281
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h v001 view 916870
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A3B4C_mC32_12_3i_g3i_i v000 view 755641
Equilibrium crystal structure and energy for HOP in AFLOW crystal prototype A3B4C_mP32_14_3e_4e_e v000 view 5514912
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac v001 view 104823
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg v001 view 86212
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej v001 view 162641
Equilibrium crystal structure and energy for BH in AFLOW crystal prototype A3B5_oC64_36_2a2b_2a4b v001 view 39202518
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v001 view 134210
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v001 view 128656
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype A3B5_tI32_140_ah_bk v001 view 351464
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype A3B5C2_tI20_139_ae_bde_e v000 view 53375
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B5C5D_mP56_14_3e_5e_5e_e v000 view 13541828
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_hR27_160_3b_6a3b_3a v000 view 5489954
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v000 view 7814816
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B6C2D2_mP52_14_3e_6e_2e_2e v000 view 66005637
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B6C4D3_mC128_15_3f_6f_4f_3f v000 view 47295871
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v001 view 217033
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B7C2_oI96_46_ab2c_2b6c_abc v000 view 81070306
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B7C3D5_mC72_15_ef_e3f_ef_e2f v000 view 16958629
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f v001 view 2361784
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A3B8_mC22_12_ai_2ij v001 view 1549270
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B8C2_mP52_14_3e_8e_2e v000 view 21239735
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B8C2D_aP56_2_6i_16i_4i_2i v000 view 17997047
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B8C3D3_mP68_14_3e_8e_3e_3e v000 view 16566968
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B9C3D2_oP68_19_3a_9a_3a_2a v000 view 9764581
Equilibrium crystal structure and energy for CHP in AFLOW crystal prototype A3B9C_oP104_62_2c2d_2c8d_2c v000 view 69156595
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 136674
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 131893
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 133070
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 124271
Equilibrium crystal structure and energy for MgNd in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 117130
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 119707
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 133989
Equilibrium crystal structure and energy for HP in AFLOW crystal prototype A3B_cP16_208_i_c v001 view 950466
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 61988
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 92685
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 94087
Equilibrium crystal structure and energy for AlU in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80695
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 65817
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80107
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 63461
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 65669
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80173
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 96369
Equilibrium crystal structure and energy for CoMn in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 67363
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 94529
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 98063
Equilibrium crystal structure and energy for CoV in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 76344
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 73326
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 76933
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 72369
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 79665
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 71265
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 79657
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80254
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 78774
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80401
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 70970
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 78635
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 79665
Equilibrium crystal structure and energy for PdV in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 79878
Equilibrium crystal structure and energy for PdY in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 80916
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 72222
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype A3B_cP4_221_c_a v001 view 73473
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype A3B_cP4_221_c_b v001 view 78406
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A3B_cP8_223_c_a v001 view 70381
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype A3B_cP8_223_c_a v001 view 79077
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v001 view 109253
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v001 view 77017
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v001 view 71854
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B_hP8_162_k_c v001 view 87756
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A3B_hP8_182_g_c v001 view 103719
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_hP8_194_h_c v001 view 75178
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A3B_hP8_194_h_c v001 view 67013
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A3B_oC16_20_ac_b v001 view 429723
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype A3B_oC16_63_cf_c v001 view 98717
Equilibrium crystal structure and energy for CoV in AFLOW crystal prototype A3B_oC16_63_cg_c v001 view 88713
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A3B_oP16_62_cd_c v001 view 130529
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A3B_oP8_59_ae_b v001 view 81651
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype A3B_tI32_82_3g_g v001 view 217958
Equilibrium crystal structure and energy for AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 68173
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 90406
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 73694
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 72383
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 61915
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 88492
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 67289
Equilibrium crystal structure and energy for NiV in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 66406
Equilibrium crystal structure and energy for PdV in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 81940
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype A3B_tI8_139_ad_b v001 view 81940
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_123_aeg2h3i_c2gh v001 view 184198
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype A3B_tP32_123_ilmnr_abcdef v001 view 184787
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype A3B_tP8_123_egh_ab v001 view 80983
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype A3BC2_oP48_61_3c_c_2c v000 view 2073153
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A3BC6D2_oF192_43_3b_b_6b_2b v000 view 136171495
Equilibrium crystal structure and energy for AlCr in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij v001 view 7100697
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij v001 view 6151582
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A4B11CD10_aP52_2_4i_11i_i_10i v000 view 11751304
Equilibrium crystal structure and energy for CHOP in AFLOW crystal prototype A4B12C3D2_mC84_15_2f_6f_ef_f v000 view 80963703
Equilibrium crystal structure and energy for CaMgZn in AFLOW crystal prototype A4B13C29_hP92_194_ah_c2k_fhi2jk v000 view 1183744
Equilibrium crystal structure and energy for AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a v001 view 3363353
Equilibrium crystal structure and energy for AlMgZn in AFLOW crystal prototype A4B19C15_oC152_63_h_c3f2g2h_aefg2h v000 view 6021347
Equilibrium crystal structure and energy for NaSi in AFLOW crystal prototype A4B23_cP54_223_ac_dik v000 view 553037
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c v000 view 29723762
Equilibrium crystal structure and energy for AlMgZn in AFLOW crystal prototype A4B2C3_hP18_194_ef_f_h v000 view 165352
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_oP18_59_ef_ab_ae v000 view 1846844
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_oP72_56_4e_cde_cd2e v000 view 15203443
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_tP72_77_8d_ab2c2d_6d v000 view 11202758
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g v001 view 2687443
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A4B3_hR14_148_abf_f v001 view 485454
Equilibrium crystal structure and energy for PdY in AFLOW crystal prototype A4B3_hR14_148_abf_f v001 view 256347
Equilibrium crystal structure and energy for AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac v001 view 1780438
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A4B3_tI14_139_2e_ae v001 view 97915
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A4B3C_oC16_38_abc_ac_b v000 view 80541
Equilibrium crystal structure and energy for BrCsLi in AFLOW crystal prototype A4B3C_oC32_20_2ac_bc_b v000 view 17595888
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A4B4C_aP18_2_4i_4i_i v000 view 243316
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A4B5_oC36_63_acf_c2f v001 view 1406520
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A4B5_tP36_92_2b_a2b v001 view 178971
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j v001 view 4282578
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A4B7_tP44_116_ach2i_e3j v001 view 607222
Equilibrium crystal structure and energy for ClHSi in AFLOW crystal prototype A4B8C5_tI34_82_g_2g_ag v000 view 1490815
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi v001 view 217107
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype A4B9_mC26_12_2i_a4i v001 view 985042
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A4B9CD4_mP72_14_4e_9e_e_4e v000 view 18101956
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A4B_cP5_221_ac_b v001 view 60737
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype A4B_hR15_166_2h_ac v001 view 2526361
Equilibrium crystal structure and energy for ClSi in AFLOW crystal prototype A4B_mP20_14_4e_e v000 view 626952
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype A4B_oI20_74_aeh_e v001 view 127363
Equilibrium crystal structure and energy for AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e v001 view 138112
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A4B_oP20_62_4c_c v001 view 82897
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A4B_tI10_139_de_a v000 view 60958
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype A4B_tI10_139_de_a v001 view 76344
Equilibrium crystal structure and energy for NiW in AFLOW crystal prototype A4B_tI10_87_h_a v001 view 57718
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A4B_tP20_84_afjk_j v001 view 70455
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A4BC3_oC32_63_4c_c_3c v000 view 518583
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A4BC7_mC48_15_2f_e_e3f v000 view 2956010
Equilibrium crystal structure and energy for ClIK in AFLOW crystal prototype A4BC_mP24_14_4e_e_e v000 view 1105706
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A5B11_tP16_123_aef_bcdr v001 view 198407
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A5B12C2D_oP40_31_3ab_2a5b_2a_a v000 view 3899383
Equilibrium crystal structure and energy for BHNO in AFLOW crystal prototype A5B12CD12_oC120_41_a2b_6b_a_6b v000 view 28115154
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A5B14C2D2_mP92_14_5e_14e_2e_2e v000 view 38594737
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch v001 view 203266
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_hR28_161_a3b_ab v001 view 9140353
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC14_5_a2c_c v001 view 628940
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_mC28_15_e2f_f v001 view 3016158
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_mP14_11_5e_2e v001 view 896550
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oF56_43_a2b_b v001 view 4695884
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A5B2_oP28_62_3cd_2c v001 view 2157154
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP28_62_5c_2c v001 view 1439943
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_oP7_47_afgj_bc v001 view 117572
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_aP32_2_10i_6i v001 view 2140148
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_cI64_230_ac_d v001 view 806365
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v001 view 115069
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v001 view 141057
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i v001 view 3797125
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B3_oC32_63_c2f_cf v001 view 3377709
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A5B3_oI32_72_afj_bj v001 view 162186
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v001 view 146431
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah v001 view 202015
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v000 view 233892
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A5B3_tP8_123_agh_bh v001 view 113007
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5B3C3_mP44_14_5e_3e_3e v000 view 21040371
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A5B4_hR18_161_2ab_ab v001 view 3254762
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h v001 view 78995
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype A5B4_tP36_92_a2b_2b v000 view 74578
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c v001 view 182652
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij v001 view 116541
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A5B6C2_cP39_200_bfi_ek_g v000 view 263341
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype A5B8_cI52_217_ce_cg v001 view 443416
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch v001 view 221598
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype A5B8_mC26_12_ahi_2ij v001 view 1756806
Equilibrium crystal structure and energy for BH in AFLOW crystal prototype A5B9_tI28_107_ad_acd v001 view 3637515
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype A5B_cF24_216_ae_c v001 view 160566
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c v001 view 187070
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A5B_cF96_227_ef_c v001 view 1704683
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A5B_mC120_15_e12f_e2f v001 view 142472453
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A5B_oP12_51_eij_f v001 view 338507
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5BC2_mP32_14_5e_e_2e v000 view 4829284
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype A5BC8_hP28_186_2bc_a_ab2c v000 view 856059
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v001 view 2509355
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype A6B10C_cF136_202_h_fh_c v000 view 19565752
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v001 view 2637454
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh v001 view 2206186
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B2C13D3_aP48_2_6i_2i_13i_3i v000 view 14372857
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B4C13_cI46_217_d_c_ag v000 view 1422863
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B5C14_oC100_36_2a2b_a2b_4a5b v000 view 91289420
Equilibrium crystal structure and energy for CaHOSi in AFLOW crystal prototype A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b v000 view 2345181
Equilibrium crystal structure and energy for COV in AFLOW crystal prototype A6B6C_oP52_62_2c2d_2c2d_c v000 view 2527833
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A6B7_hR13_166_3c_ah v001 view 496644
Equilibrium crystal structure and energy for BO in AFLOW crystal prototype A6B_hR14_166_2h_c v001 view 1513269
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A6B_mC28_12_6i_i v001 view 4190921
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A6B_oC28_63_efg_c v001 view 221156
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c v001 view 209082
Equilibrium crystal structure and energy for HOSi in AFLOW crystal prototype A6BC2_oP36_19_6a_a_2a v000 view 3283695
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A7B12_hR19_148_af_2f v001 view 840525
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh v001 view 657946
Equilibrium crystal structure and energy for AlCuFe in AFLOW crystal prototype A7B2C_tP40_128_egi_h_e v000 view 846268
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B3_hP60_153_2a6c_3c v001 view 413968
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A7B4_aP110_2_35i_20i v001 view 15950470
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i v001 view 5277559
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A7B4_aP22_2_7i_4i v001 view 1644167
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype A7B6_hR13_166_a3c_h v001 view 252813
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A7B6_hR13_166_ah_3c v001 view 160493
Equilibrium crystal structure and energy for FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c v001 view 222923
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A7B6C16_cI116_220_ac_d_ce v000 view 3319622
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce v001 view 327538
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A7B9_cP16_221_acd_bg v001 view 89228
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A7BC6_oP56_19_7a_a_6a v000 view 75682095
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype A8B21_aP29_2_4i_a10i v001 view 1832120
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A8B2C3_oP52_62_2c3d_d_cd v000 view 3251597
Equilibrium crystal structure and energy for ClSi in AFLOW crystal prototype A8B3_cF176_219_eh_abe v000 view 30290124
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce v001 view 514166
Equilibrium crystal structure and energy for AlCr in AFLOW crystal prototype A8B5_hR26_160_a3bc_a3b v001 view 983864
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A8B9CD9_mC216_15_8f_9f_f_9f v000 view 232431771
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_tI18_119_efi_a v001 view 647419
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A8B_tI18_139_hi_a v001 view 77817
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype A8B_tI18_139_hi_a v001 view 75019
Equilibrium crystal structure and energy for AlFeMgSi in AFLOW crystal prototype A8BC3D6_hP18_189_agh_b_f_i v000 view 221082
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A9B11_hP40_176_hi_fhi v001 view 1503331
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A9B11_oC80_63_cfgh_cf2gh v001 view 2292616
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A9B2_aP22_1_18a_4a v001 view 419710
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e v001 view 171094
Equilibrium crystal structure and energy for OP in AFLOW crystal prototype A9B2_oP88_19_18a_4a v001 view 7918326
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B4_mC104_8_8a14b_8a4b v001 view 8682581
Equilibrium crystal structure and energy for NaSn in AFLOW crystal prototype A9B4_oC52_63_c4f_2f v001 view 445036
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B4_oP52_62_9c_4c v001 view 963692
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_1_18a_10a v001 view 971717
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A9B5_hP28_176_hi_cef v001 view 516374
Equilibrium crystal structure and energy for AlFeMgSi in AFLOW crystal prototype A9BC3D5_hP18_189_fi_a_g_bh v000 view 233524
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i v001 view 34217557
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF136_227_aeg v001 view 9401338
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 5456604
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 455490
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 55625073
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_cF24_227_ac v001 view 341157
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_cF4_225_a v001 view 87388
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v001 view 68112
Equilibrium crystal structure and energy for Ar in AFLOW crystal prototype A_cF4_225_a v001 view 146284
Equilibrium crystal structure and energy for Au in AFLOW crystal prototype A_cF4_225_a v001 view 87682
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_cF4_225_a v001 view 86725
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_cF4_225_a v001 view 114112
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v001 view 89891
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_cF4_225_a v001 view 90332
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_cF4_225_a v001 view 89302
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v001 view 88713
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_cF4_225_a v001 view 82013
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 view 87167
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v001 view 147535
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a v001 view 86725
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_cF4_225_a v001 view 67878
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_cF4_225_a v001 view 85253
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cF4_225_a v001 view 84590
Equilibrium crystal structure and energy for Kr in AFLOW crystal prototype A_cF4_225_a v001 view 121327
Equilibrium crystal structure and energy for La in AFLOW crystal prototype A_cF4_225_a v001 view 86283
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cF4_225_a v001 view 84737
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v001 view 89670
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cF4_225_a v001 view 89596
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v001 view 89670
Equilibrium crystal structure and energy for Nb in AFLOW crystal prototype A_cF4_225_a v001 view 83486
Equilibrium crystal structure and energy for Nd in AFLOW crystal prototype A_cF4_225_a v001 view 81056
Equilibrium crystal structure and energy for Ne in AFLOW crystal prototype A_cF4_225_a v001 view 950293
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v001 view 103142
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cF4_225_a v001 view 91952
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v001 view 86872
Equilibrium crystal structure and energy for Pt in AFLOW crystal prototype A_cF4_225_a v001 view 88050
Equilibrium crystal structure and energy for Re in AFLOW crystal prototype A_cF4_225_a v001 view 73989
Equilibrium crystal structure and energy for Rh in AFLOW crystal prototype A_cF4_225_a v001 view 81572
Equilibrium crystal structure and energy for Ru in AFLOW crystal prototype A_cF4_225_a v001 view 86136
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 128026
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_cF4_225_a v001 view 88713
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v001 view 89302
Equilibrium crystal structure and energy for Tb in AFLOW crystal prototype A_cF4_225_a v001 view 79216
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v001 view 86725
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cF4_225_a v001 view 86725
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cF4_225_a v001 view 83559
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_a v001 view 88271
Equilibrium crystal structure and energy for Xe in AFLOW crystal prototype A_cF4_225_a v001 view 94676
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_cF4_225_a v001 view 85400
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cF4_225_a v001 view 89154
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 216518
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF8_227_a v001 view 145548
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 148272
Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cF8_227_a v001 view 145106
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_cI12_220_a v001 view 178309
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 256052
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 249279
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cI16_206_c v001 view 114553
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 124934
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI16_220_c v001 view 355955
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 199806
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v001 view 424128
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v001 view 46056
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_cI2_229_a v001 view 76050
Equilibrium crystal structure and energy for Be in AFLOW crystal prototype A_cI2_229_a v001 view 118087
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_cI2_229_a v001 view 67878
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v001 view 60884
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_cI2_229_a v001 view 72811
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v001 view 72811
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_cI2_229_a v001 view 79216
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 view 79363
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001 view 78185
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cI2_229_a v001 view 90627
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 view 77817
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_cI2_229_a v001 view 77228
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_cI2_229_a v001 view 73841
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cI2_229_a v001 view 70013
Equilibrium crystal structure and energy for La in AFLOW crystal prototype A_cI2_229_a v001 view 69719
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI2_229_a v001 view 77817
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v001 view 81056
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cI2_229_a v001 view 79878
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_cI2_229_a v001 view 77596
Equilibrium crystal structure and energy for Nb in AFLOW crystal prototype A_cI2_229_a v001 view 65669
Equilibrium crystal structure and energy for Nd in AFLOW crystal prototype A_cI2_229_a v001 view 71338
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001 view 74872
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cI2_229_a v001 view 82749
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_cI2_229_a v001 view 75387
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_cI2_229_a v001 view 71412
Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_cI2_229_a v001 view 74725
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_cI2_229_a v001 view 86872
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v001 view 86357
Equilibrium crystal structure and energy for Tb in AFLOW crystal prototype A_cI2_229_a v001 view 85621
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v001 view 59780
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cI2_229_a v001 view 76271
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cI2_229_a v001 view 79878
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v001 view 78553
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cI2_229_a v001 view 49988
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cI58_217_ac2g v001 view 540963
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 2723075
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 122873
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_cP1_221_a v001 view 78479
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_cP1_221_a v001 view 72590
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_cP1_221_a v001 view 75461
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 127658
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v001 view 78111
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_cP1_221_a v001 view 77154
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_cP1_221_a v001 view 88492
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_cP1_221_a v001 view 74946
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_cP1_221_a v001 view 69866
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_cP1_221_a v001 view 69351
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cP20_213_cd v001 view 110284
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 434803
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 534706
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cP4_213_a v001 view 67731
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v001 view 338065
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v001 view 131928
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_cP8_223_ac v001 view 606780
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cP8_223_ac v001 view 98431
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 413453
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 1014490
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 2912353
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_hP1_191_a v001 view 70602
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v001 view 72443
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP1_191_a v001 view 72074
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP1_191_a v001 view 72369
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a v001 view 74136
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 97694
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_hP1_191_a v001 view 71927
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 285206
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP2_194_c v001 view 73400
Equilibrium crystal structure and energy for Ar in AFLOW crystal prototype A_hP2_194_c v001 view 120738
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_hP2_194_c v001 view 74062
Equilibrium crystal structure and energy for Be in AFLOW crystal prototype A_hP2_194_c v001 view 129572
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP2_194_c v001 view 61547
Equilibrium crystal structure and energy for Cd in AFLOW crystal prototype A_hP2_194_c v001 view 72590
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_hP2_194_c v001 view 74946
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v001 view 92320
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v001 view 77596
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v001 view 89154
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP2_194_c v001 view 96737
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 view 252813
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP2_194_c v001 view 72884
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_hP2_194_c v001 view 75608
Equilibrium crystal structure and energy for Kr in AFLOW crystal prototype A_hP2_194_c v001 view 114995
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP2_194_c v001 view 88418
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v001 view 76565
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v001 view 210039
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP2_194_c v001 view 76713
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v001 view 92688
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_hP2_194_c v001 view 77964
Equilibrium crystal structure and energy for Re in AFLOW crystal prototype A_hP2_194_c v001 view 71412
Equilibrium crystal structure and energy for Ru in AFLOW crystal prototype A_hP2_194_c v001 view 75829
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 111609
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_hP2_194_c v001 view 74651
Equilibrium crystal structure and energy for Tb in AFLOW crystal prototype A_hP2_194_c v001 view 76050
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v001 view 43565
Equilibrium crystal structure and energy for Xe in AFLOW crystal prototype A_hP2_194_c v001 view 74430
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_hP2_194_c v001 view 75903
Equilibrium crystal structure and energy for Zn in AFLOW crystal prototype A_hP2_194_c v001 view 93866
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_hP2_194_c v001 view 75829
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_hP3_191_ad v001 view 51166
Equilibrium crystal structure and energy for Hg in AFLOW crystal prototype A_hP3_191_ad v001 view 71486
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_hP3_191_ad v001 view 51534
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_hP3_191_ad v001 view 67804
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v001 view 39251
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 1732879
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001 view 73989
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_hP4_194_ac v001 view 76492
Equilibrium crystal structure and energy for La in AFLOW crystal prototype A_hP4_194_ac v001 view 68246
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP4_194_ac v001 view 75976
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hP4_194_ac v001 view 68614
Equilibrium crystal structure and energy for Nd in AFLOW crystal prototype A_hP4_194_ac v001 view 70602
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 249573
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 344765
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 130824
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v001 view 352789
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 489135
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 2180345
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 2972280
Equilibrium crystal structure and energy for Tb in AFLOW crystal prototype A_hP6_194_bf v001 view 65301
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 550902
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP8_194_ef v001 view 70234
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hP9_154_ac v001 view 118823
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR105_166_ac9h4i v001 view 66069172
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 2149939
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR12_166_2h v001 view 1132578
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 14457005
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR15_166_ac2h v001 view 1541834
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v001 view 9029922
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v001 view 1311770
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 979153
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac v001 view 146063
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_hR3_166_ac v001 view 84369
Equilibrium crystal structure and energy for Tb in AFLOW crystal prototype A_hR3_166_ac v001 view 76271
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 632621
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 14258671
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 1436851
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 32911603
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 2343635
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 423760
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC40_15_5f v001 view 2001152
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_mP32_14_8e v001 view 5665024
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_mP64_14_16e v001 view 2030380
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v001 view 824034
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC4_63_c v001 view 92467
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_oC52_20_a6c v001 view 1086197
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 43652613
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oF128_70_4h v001 view 60848595
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_oF16_70_e v001 view 314360
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 60610285
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h v001 view 1407109
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 1245144
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_oP28_58_3g2h v001 view 2846021
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oP8_62_2c v001 view 75755
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_tI2_139_a v001 view 75093
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI2_139_a v001 view 107707
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v001 view 73400
Equilibrium crystal structure and energy for Hg in AFLOW crystal prototype A_tI2_139_a v001 view 67142
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tI2_139_a v001 view 71486
Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_tI2_139_a v001 view 95412
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_tI4_139_e v001 view 72884
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_tI4_139_e v001 view 61326
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_tI4_141_a v001 view 36737
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_tI4_141_a v001 view 48074
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tI4_141_a v001 view 59780
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tI4_141_a v001 view 58823
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 101891
Equilibrium crystal structure and energy for Sn in AFLOW crystal prototype A_tI4_141_a v001 view 79805
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_tI4_141_a v001 view 73694
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_tI8_140_h v001 view 67436
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_tI8_140_h v001 view 89743
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI8_140_h v001 view 54258
Equilibrium crystal structure and energy for Sr in AFLOW crystal prototype A_tI8_140_h v001 view 54626
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 9805735
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_tP12_96_ab v001 view 223512
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v001 view 66921
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v001 view 223070
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_81_g5h v001 view 389894
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v001 view 201058
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v001 view 211144
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v001 view 168665
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_113_c3e2f v001 view 352716
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v001 view 253696
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP4_123_l v001 view 45277
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_tP4_123_l v001 view 72074
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v001 view 71265
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v001 view 367955
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci v001 view 607664
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi v001 view 4300468
Equilibrium crystal structure and energy for ClHO in AFLOW crystal prototype AB13C6_oP80_57_c_d6e_2d2e v000 view 15064006
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB15_cP16_221_a_bcdg v001 view 106308
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB2_aP18_2_3i_6i v001 view 12146205
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc v001 view 122505
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB2_cF12_216_a_bc v001 view 100639
Equilibrium crystal structure and energy for CeH in AFLOW crystal prototype AB2_cF12_225_a_c v000 view 76492
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB2_cF12_225_a_c v001 view 89154
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_cF12_225_a_c v001 view 99020
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 310310
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 368397
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 284838
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 304642
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 522779
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 287709
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 287856
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB2_cF48_227_c_e v001 view 449380
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB2_cF96_227_e_cf v001 view 1770205
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB2_cF96_227_e_cf v001 view 1392385
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf v001 view 1258395
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf v001 view 1918697
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf v001 view 1097240
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB2_cI24_217_c_abc v001 view 272469
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_199_b_c v001 view 2116221
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_e_g v001 view 2720204
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 114627
Equilibrium crystal structure and energy for CdSe in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 104394
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 129130
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 135756
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB2_cP12_205_a_c v000 view 113302
Equilibrium crystal structure and energy for CaCd in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 92026
Equilibrium crystal structure and energy for CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 78111
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 86946
Equilibrium crystal structure and energy for CsK in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 87608
Equilibrium crystal structure and energy for CsNa in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 72369
Equilibrium crystal structure and energy for KNa in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 77154
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 158063
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB2_hP12_194_f_ah v001 view 77743
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB2_hP24_194_ef_fgh v001 view 82529
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB2_hP3_164_a_d v001 view 45792
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB2_hP3_164_a_d v001 view 74798
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v001 view 67878
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_191_a_d v001 view 59706
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_hP6_164_c_2d v001 view 563933
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB2_hP6_164_d_abd v001 view 51608
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype AB2_hP6_194_b_f v001 view 72884
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_hP6_194_c_ad v001 view 177646
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hP6_194_c_f v001 view 218432
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype AB2_hP6_194_c_f v001 view 58970
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v001 view 4555931
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hR3_160_a_2a v001 view 222628
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype AB2_hR3_160_a_2a v001 view 97694
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR3_166_a_c v001 view 115879
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hR3_166_a_c v001 view 137744
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_hR3_166_a_c v001 view 302359
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c v001 view 280789
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_mC18_12_ai_3i v001 view 997852
Equilibrium crystal structure and energy for NaSn in AFLOW crystal prototype AB2_mC48_12_g3i_2i3j v001 view 1539920
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef v001 view 2264493
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB2_oC12_63_c_ac v001 view 94087
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype AB2_oF48_70_e_ef v001 view 1795015
Equilibrium crystal structure and energy for CaCd in AFLOW crystal prototype AB2_oI12_74_e_h v001 view 102995
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB2_oI12_74_e_h v001 view 81940
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB2_oI6_71_a_e v001 view 84884
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 109032
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 92835
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 96222
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 213279
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 72148
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 350728
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 58749
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP24_19_2a_4a v001 view 1025681
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP24_51_afj_cf2ij v001 view 159904
Equilibrium crystal structure and energy for ClO in AFLOW crystal prototype AB2_oP24_61_c_2c v000 view 2337304
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP30_58_a2g_5g v001 view 478092
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP6_58_a_g v001 view 166088
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype AB2_tI12_140_a_h v001 view 78479
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI12_141_a_e v001 view 88786
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype AB2_tI12_141_a_e v000 view 96148
Equilibrium crystal structure and energy for NTi in AFLOW crystal prototype AB2_tI12_141_a_e v001 view 74578
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI24_122_d_e v001 view 1443035
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI24_141_c_h v001 view 144738
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_tI24_87_h_2h v001 view 887863
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI6_119_a_f v001 view 160714
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 52860
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 69571
Equilibrium crystal structure and energy for AlCr in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 77890
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 74504
Equilibrium crystal structure and energy for CdHg in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 70087
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 46896
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 45939
Equilibrium crystal structure and energy for MoU in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 64123
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 73841
Equilibrium crystal structure and energy for AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij v001 view 338507
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB2_tP3_123_a_h v001 view 88050
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 86578
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 569528
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 173450
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 182800
Equilibrium crystal structure and energy for NTi in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 86062
Equilibrium crystal structure and energy for CaHO in AFLOW crystal prototype AB2C2_hP5_164_a_d_d v000 view 101744
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB2C2_oP40_61_c_2c_2c v000 view 3840193
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB2C2D2_oP56_19_2a_4a_4a_4a v000 view 11606714
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype AB2C3_hP12_194_b_f_af v000 view 61252
Equilibrium crystal structure and energy for AlCoCr in AFLOW crystal prototype AB2C_cF16_225_a_c_b v000 view 96958
Equilibrium crystal structure and energy for AlCoFe in AFLOW crystal prototype AB2C_cF16_225_a_c_b v000 view 102038
Equilibrium crystal structure and energy for AlFeNi in AFLOW crystal prototype AB2C_cF16_225_a_c_b v000 view 96885
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype AB2C_cF16_225_a_c_b v000 view 91658
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype AB2C_oC32_36_2a_4a_2a v000 view 335489
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype AB2C_oP4_25_a_bd_c v000 view 248027
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_oP80_60_c2d_5d_c2d v000 view 16061196
Equilibrium crystal structure and energy for CdTeZn in AFLOW crystal prototype AB2C_tI16_122_b_d_a v000 view 113596
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB2C_tP48_96_ab_2a2b_ab v000 view 3824806
Equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB2CD5_mC72_15_f_2f_ae_5f v000 view 16002888
Equilibrium crystal structure and energy for BH in AFLOW crystal prototype AB3_aP16_2_2i_6i v001 view 6689379
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 117940
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 131707
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 143781
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 164100
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 83180
Equilibrium crystal structure and energy for CeH in AFLOW crystal prototype AB3_cF16_225_a_bc v000 view 111020
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 122652
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 126922
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 138701
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 144664
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 125744
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 131560
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_cF64_227_c_f v001 view 1921201
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 79805
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 77228
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 86430
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 80541
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 56099
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 55804
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 54553
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 82013
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 82749
Equilibrium crystal structure and energy for CoPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 84884
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 86136
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 82823
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 78627
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 68246
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 64565
Equilibrium crystal structure and energy for MnNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 71633
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 71412
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 61547
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 68320
Equilibrium crystal structure and energy for AlNb in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 81645
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 83486
Equilibrium crystal structure and energy for CoV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 90111
Equilibrium crystal structure and energy for FeH in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 208640
Equilibrium crystal structure and energy for FeV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 102259
Equilibrium crystal structure and energy for NiV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 81498
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 94823
Equilibrium crystal structure and energy for PdV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 105719
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 79068
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype AB3_cP8_223_a_c v001 view 75314
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP16_163_ac_i v001 view 65596
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP24_149_acgi_3l v001 view 104983
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v001 view 89228
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP8_193_b_g v001 view 71265
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_hP8_194_c_h v001 view 128983
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v001 view 55960
Equilibrium crystal structure and energy for InP in AFLOW crystal prototype AB3_hR8_166_c_h v001 view 522485
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_hR8_167_b_e v001 view 1463060
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB3_mC64_9_4a_12a v001 view 19474389
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh v001 view 2333549
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB3_oI8_44_a_ac v000 view 199659
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz v001 view 181106
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v001 view 340789
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB3_oP16_62_c_cd v001 view 1370225
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype AB3_oP16_62_c_cd v001 view 242138
Equilibrium crystal structure and energy for PdY in AFLOW crystal prototype AB3_oP16_62_c_cd v001 view 92688
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh v001 view 3507649
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype AB3_oP32_61_c_3c v001 view 1202959
Equilibrium crystal structure and energy for MoNi in AFLOW crystal prototype AB3_oP8_59_a_be v001 view 82381
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB3_oP8_59_a_be v001 view 82823
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB3_tI16_139_e_cde v001 view 57866
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype AB3_tI16_140_a_ch v001 view 363170
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB3_tI32_139_de_im v001 view 343440
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v001 view 222555
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype AB3_tI32_88_c_df v001 view 1893298
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype AB3_tI8_139_a_bd v001 view 79584
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v001 view 82602
Equilibrium crystal structure and energy for NbNi in AFLOW crystal prototype AB3_tI8_139_a_bd v001 view 77228
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB3_tP32_86_g_3g v001 view 176321
Equilibrium crystal structure and energy for CeClHO in AFLOW crystal prototype AB3C14D7_aP50_2_i_3i_14i_7i v000 view 55723577
Equilibrium crystal structure and energy for BHO in AFLOW crystal prototype AB3C3_aP28_2_2i_6i_6i v000 view 16662086
Equilibrium crystal structure and energy for BHO in AFLOW crystal prototype AB3C3_hP42_145_2a_6a_6a v000 view 4709945
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB3C3_mP28_14_e_3e_3e v000 view 4081152
Equilibrium crystal structure and energy for AlNTi in AFLOW crystal prototype AB3C4_hP16_194_c_af_ef v000 view 79584
Equilibrium crystal structure and energy for ClHO in AFLOW crystal prototype AB3C5_mP36_14_e_3e_5e v000 view 14462085
Equilibrium crystal structure and energy for ClHO in AFLOW crystal prototype AB3C5_oP36_62_c_cd_3cd v000 view 4001863
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB3C5D4_oP52_19_a_3a_5a_4a v000 view 6688202
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_aP30_2_3i_9i_3i v000 view 21204176
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cP5_221_a_c_b v000 view 116320
Equilibrium crystal structure and energy for ClNaO in AFLOW crystal prototype AB3C_cP5_221_a_c_b v000 view 90848
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_167_a_e_b v000 view 235438
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oI20_74_e_eg_a v000 view 300151
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab v001 view 152836
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v001 view 82749
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB4_mC20_15_e_2f v001 view 7465413
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v001 view 200469
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB4_mP30_14_ae_6e v001 view 834930
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v001 view 75535
Equilibrium crystal structure and energy for MoNi in AFLOW crystal prototype AB4_tI10_87_a_h v001 view 100124
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB4_tP5_123_c_abh v001 view 57792
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_oC192_20_ab2c_12c_6c_ab2c v000 view 89993037
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_tP16_113_c_2e_e_c v000 view 3276407
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_tP16_129_c_i_ac_c v000 view 910023
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB4C3_mC32_12_i_gij_3i v000 view 397919
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype AB4C3_mP16_6_2a_3a5b_3a3b v000 view 222555
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i v000 view 6162036
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_oF176_43_b_4b_4b_2b v000 view 78571111
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype AB4C6_mC22_12_a_2i_3i v000 view 570853
Equilibrium crystal structure and energy for BrFK in AFLOW crystal prototype AB4C_tI24_140_b_l_c v000 view 175217
Equilibrium crystal structure and energy for BrFK in AFLOW crystal prototype AB4C_tI24_140_d_l_a v000 view 659198
Equilibrium crystal structure and energy for BrFRb in AFLOW crystal prototype AB4C_tI24_140_d_l_c v000 view 398066
Equilibrium crystal structure and energy for CeOSi in AFLOW crystal prototype AB4C_tI24_141_a_h_b v000 view 276960
Equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB4CD2_mP32_14_e_4e_e_2e v000 view 4039557
Equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB4CD6_aP24_2_i_4i_i_6i v000 view 2496177
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_aP12_2_i_5i v001 view 1857445
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c v001 view 817703
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg v001 view 66258
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j v001 view 716401
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_oI12_44_a_b2c v001 view 942563
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype AB5_oI12_71_a_bm v000 view 100639
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c v001 view 146505
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB5_tI24_141_a_b2e v001 view 409993
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB5C3_oP36_19_a_5a_3a v000 view 4376518
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5C3D4_mP52_14_e_5e_3e_4e v000 view 6114919
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v000 view 5160134
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD3_oP80_56_e_5e_e_3e v000 view 14230327
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype AB6_cF112_227_c_def v001 view 2028171
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB6_hP14_163_c_i v001 view 76639
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB6_hP7_162_a_k v001 view 67657
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C2D2_oI88_72_j_2j2k_fj_2j v000 view 18897057
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C4D_mP48_14_e_6e_4e_e v000 view 9761931
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C6D4_aP68_2_2i_12i_12i_8i v000 view 14359752
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_mP16_4_a_6a_a v000 view 2339144
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_mP32_4_2a_12a_2a v000 view 9745514
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oC32_36_a_2a2b_a v000 view 57023126
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oP16_31_a_2a2b_a v000 view 17910027
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB6C_oP32_62_c_2c2d_c v000 view 3804339
Equilibrium crystal structure and energy for CNO in AFLOW crystal prototype AB6C_oP32_62_c_6c_c v000 view 2612203
Equilibrium crystal structure and energy for ClHNaO in AFLOW crystal prototype AB6CD5_aP26_2_i_6i_i_5i v000 view 3839604
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB7_cF32_225_a_bd v001 view 337992
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB7_cI16_229_a_bc v001 view 90700
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_cP8_215_a_ce v001 view 73547
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_hP8_156_b_4ab2c v001 view 507466
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_hR8_160_a_7a v001 view 1659185
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_oP8_25_a_bcdef v001 view 581381
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype AB7_tP8_115_b_ce2g v001 view 1081559
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB7C3D3_mP56_14_e_7e_3e_3e v000 view 35519241
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype AB8_tP18_136_a_2fi v001 view 111314
Equilibrium crystal structure and energy for CeNaOSi in AFLOW crystal prototype AB8C18D6_hR33_166_a_cde_g2h_h v000 view 4008636
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB8C6_mP60_14_e_8e_6e v000 view 15635522
Equilibrium crystal structure and energy for BHN in AFLOW crystal prototype AB8C_oP20_28_c_2c3d_a v000 view 2506925
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB9C7D3_oP80_57_d_3d3e_7d_de v000 view 61972412
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB9C9_aP38_2_i_9i_9i v000 view 7104673
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype AB_cF16_227_a_b v001 view 177131
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_cF8_216_a_c v001 view 97253
Equilibrium crystal structure and energy for AlN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 107780
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_cF8_216_a_c v001 view 112345
Equilibrium crystal structure and energy for BeO in AFLOW crystal prototype AB_cF8_216_a_c v001 view 132591
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 145548
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB_cF8_216_a_c v001 view 116100
Equilibrium crystal structure and energy for CdSe in AFLOW crystal prototype AB_cF8_216_a_c v001 view 88197
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_216_a_c v001 view 92173
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB_cF8_216_a_c v001 view 101302
Equilibrium crystal structure and energy for CPd in AFLOW crystal prototype AB_cF8_216_a_c v001 view 93130
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_216_a_c v001 view 108590
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v001 view 137670
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 89891
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 123167
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 118603
Equilibrium crystal structure and energy for HgS in AFLOW crystal prototype AB_cF8_216_a_c v001 view 116394
Equilibrium crystal structure and energy for HgSe in AFLOW crystal prototype AB_cF8_216_a_c v001 view 105645
Equilibrium crystal structure and energy for HgTe in AFLOW crystal prototype AB_cF8_216_a_c v001 view 114038
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 100418
Equilibrium crystal structure and energy for InP in AFLOW crystal prototype AB_cF8_216_a_c v001 view 88713
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_cF8_216_a_c v001 view 111609
Equilibrium crystal structure and energy for SeZn in AFLOW crystal prototype AB_cF8_216_a_c v001 view 93056
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_cF8_216_a_c v001 view 101596
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_cF8_216_a_c v001 view 87093
Equilibrium crystal structure and energy for AlN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 158063
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 245230
Equilibrium crystal structure and energy for BeO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 185818
Equilibrium crystal structure and energy for BHf in AFLOW crystal prototype AB_cF8_225_a_b v001 view 94529
Equilibrium crystal structure and energy for BrCs in AFLOW crystal prototype AB_cF8_225_a_b v001 view 89743
Equilibrium crystal structure and energy for BrK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 93130
Equilibrium crystal structure and energy for BrLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 97842
Equilibrium crystal structure and energy for BrNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 96001
Equilibrium crystal structure and energy for BrRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 103510
Equilibrium crystal structure and energy for BZr in AFLOW crystal prototype AB_cF8_225_a_b v001 view 71927
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 92983
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB_cF8_225_a_b v001 view 111682
Equilibrium crystal structure and energy for CdSe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 88345
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 104983
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 93424
Equilibrium crystal structure and energy for ClCs in AFLOW crystal prototype AB_cF8_225_a_b v001 view 79805
Equilibrium crystal structure and energy for ClH in AFLOW crystal prototype AB_cF8_225_a_b v000 view 327464
Equilibrium crystal structure and energy for ClK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 102627
Equilibrium crystal structure and energy for ClLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 112787
Equilibrium crystal structure and energy for ClNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 91952
Equilibrium crystal structure and energy for ClRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 78700
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 101523
Equilibrium crystal structure and energy for CPd in AFLOW crystal prototype AB_cF8_225_a_b v001 view 127879
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cF8_225_a_b v001 view 144959
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 153867
Equilibrium crystal structure and energy for CsF in AFLOW crystal prototype AB_cF8_225_a_b v001 view 74578
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB_cF8_225_a_b v001 view 94013
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 196861
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 123830
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype AB_cF8_225_a_b v001 view 126186
Equilibrium crystal structure and energy for FeH in AFLOW crystal prototype AB_cF8_225_a_b v001 view 124419
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 138333
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 130971
Equilibrium crystal structure and energy for FK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 79878
Equilibrium crystal structure and energy for FLi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 120517
Equilibrium crystal structure and energy for FNa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 75976
Equilibrium crystal structure and energy for FRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 101449
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 174922
Equilibrium crystal structure and energy for HgS in AFLOW crystal prototype AB_cF8_225_a_b v001 view 153572
Equilibrium crystal structure and energy for HgSe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 86283
Equilibrium crystal structure and energy for HgTe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 95118
Equilibrium crystal structure and energy for HNa in AFLOW crystal prototype AB_cF8_225_a_b v000 view 134284
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 118750
Equilibrium crystal structure and energy for HPd in AFLOW crystal prototype AB_cF8_225_a_b v001 view 194358
Equilibrium crystal structure and energy for IK in AFLOW crystal prototype AB_cF8_225_a_b v001 view 78406
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 106676
Equilibrium crystal structure and energy for INa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 76418
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 98283
Equilibrium crystal structure and energy for InP in AFLOW crystal prototype AB_cF8_225_a_b v001 view 99461
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype AB_cF8_225_a_b v001 view 87535
Equilibrium crystal structure and energy for LiS in AFLOW crystal prototype AB_cF8_225_a_b v001 view 107265
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 81719
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 125376
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 169548
Equilibrium crystal structure and energy for NTi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 103069
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype AB_cF8_225_a_b v001 view 100124
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB_cF8_225_a_b v001 view 85400
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 111241
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype AB_cF8_225_a_b v001 view 196199
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_cF8_225_a_b v001 view 195978
Equilibrium crystal structure and energy for SSe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 114112
Equilibrium crystal structure and energy for STe in AFLOW crystal prototype AB_cF8_225_a_b v001 view 95633
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_cF8_225_a_b v001 view 113302
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_cP12_223_c_d v001 view 110872
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_cP16_205_c_c v001 view 187732
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90848
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB_cP2_221_a_b v001 view 115584
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB_cP2_221_a_b v001 view 115879
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 91363
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 79952
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP2_221_a_b v001 view 75903
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype AB_cP2_221_a_b v001 view 69424
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 63093
Equilibrium crystal structure and energy for BrCs in AFLOW crystal prototype AB_cP2_221_a_b v001 view 83633
Equilibrium crystal structure and energy for BrK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 62872
Equilibrium crystal structure and energy for BrRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 78111
Equilibrium crystal structure and energy for CaCd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 75461
Equilibrium crystal structure and energy for ClCs in AFLOW crystal prototype AB_cP2_221_a_b v001 view 70308
Equilibrium crystal structure and energy for ClK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 66406
Equilibrium crystal structure and energy for ClNa in AFLOW crystal prototype AB_cP2_221_a_b v001 view 82308
Equilibrium crystal structure and energy for ClRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90259
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 62062
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b v001 view 84664
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB_cP2_221_a_b v001 view 91437
Equilibrium crystal structure and energy for CoMn in AFLOW crystal prototype AB_cP2_221_a_b v001 view 86872
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90700
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 88786
Equilibrium crystal structure and energy for CoV in AFLOW crystal prototype AB_cP2_221_a_b v001 view 76197
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_cP2_221_a_b v001 view 107486
Equilibrium crystal structure and energy for CsF in AFLOW crystal prototype AB_cP2_221_a_b v001 view 75608
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB_cP2_221_a_b v001 view 77890
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 71486
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 85768
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_cP2_221_a_b v001 view 89154
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 73841
Equilibrium crystal structure and energy for FeV in AFLOW crystal prototype AB_cP2_221_a_b v001 view 87461
Equilibrium crystal structure and energy for FK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 67584
Equilibrium crystal structure and energy for FLi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 114995
Equilibrium crystal structure and energy for FRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 67068
Equilibrium crystal structure and energy for HgTe in AFLOW crystal prototype AB_cP2_221_a_b v001 view 75755
Equilibrium crystal structure and energy for HNa in AFLOW crystal prototype AB_cP2_221_a_b v000 view 77375
Equilibrium crystal structure and energy for IK in AFLOW crystal prototype AB_cP2_221_a_b v001 view 72074
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype AB_cP2_221_a_b v001 view 64123
Equilibrium crystal structure and energy for MgNd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 104026
Equilibrium crystal structure and energy for MgY in AFLOW crystal prototype AB_cP2_221_a_b v001 view 78406
Equilibrium crystal structure and energy for MnNi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 78774
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB_cP2_221_a_b v001 view 90259
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 81572
Equilibrium crystal structure and energy for NTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 89523
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_cP2_221_a_b v001 view 107044
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 84222
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB_cP2_221_a_b v001 view 83338
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP8_198_a_a v001 view 123535
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP8_198_a_a v001 view 108885
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_cP8_198_a_a v001 view 445772
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB_cP8_198_a_a v001 view 187364
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype AB_cP8_198_a_a v001 view 137523
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v001 view 633210
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001 view 1005730
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB_hP12_189_fg_eh v000 view 121032
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP16_156_3a3b2c_3a3b2c v001 view 1372433
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001 view 592130
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001 view 563933
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype AB_hP18_157_ab2c_ab2c v001 view 224101
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001 view 2978096
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001 view 501724
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP20_186_2a3b_2a3b v001 view 408226
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP24_156_5a4b3c_5a4b3c v001 view 1528435
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hP24_192_l_l v001 view 815642
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hP24_194_ab2f_e2f v001 view 610756
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001 view 18605299
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001 view 3204111
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_156_6a5b3c_6a5b3c v001 view 1037902
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_186_2a5b_2a5b v001 view 1975238
Equilibrium crystal structure and energy for CPt in AFLOW crystal prototype AB_hP2_187_a_d v001 view 75682
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hP2_187_a_d v001 view 112419
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP32_156_6a5b5c_6a5b5c v001 view 43606821
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001 view 4190332
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001 view 1270248
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c v001 view 89243212
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c v001 view 5345364
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001 view 14139921
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001 view 1924145
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v001 view 4491145
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c v001 view 93334009
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP40_156_8a6b6c_8a6b6c v001 view 1600510
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP40_186_3a7b_3a7b v001 view 6766534
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001 view 3267499
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP44_156_8a7b7c_8a7b7c v001 view 89836740
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP44_156_8a8b6c_8a8b6c v001 view 31108710
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c v001 view 57163005
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c v001 view 155010834
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype AB_hP4_164_d_d v001 view 260248
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_186_b_b v001 view 248396
Equilibrium crystal structure and energy for CuH in AFLOW crystal prototype AB_hP4_186_b_b v001 view 127584
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP4_186_b_b v001 view 64344
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_187_ad_be v001 view 187732
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype AB_hP4_194_a_c v001 view 97694
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_b_c v001 view 438925
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB_hP4_194_c_a v001 view 72811
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_hP4_194_c_a v001 view 64344
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_hP4_194_c_a v001 view 137670
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_c_b v001 view 238530
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_194_c_b v001 view 87829
Equilibrium crystal structure and energy for AlN in AFLOW crystal prototype AB_hP4_194_c_d v001 view 83927
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_c_d v001 view 488398
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_hP4_194_c_d v001 view 68320
Equilibrium crystal structure and energy for CNb in AFLOW crystal prototype AB_hP4_194_c_d v001 view 60590
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hP4_194_c_d v001 view 56246
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP52_156_10a8b8c_10a9b7c v001 view 4098600
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP52_156_9a9b8c_9a9b8c v001 view 82085974
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v001 view 3101264
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c v001 view 44329995
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_181_c_d v001 view 79142
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v001 view 524988
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP8_186_ab_ab v001 view 506288
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype AB_hP8_194_bc_f v001 view 127511
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v001 view 1357709
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR10_160_5a_5a v001 view 4430408
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v001 view 1323108
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR14_160_7a_7a v001 view 1982453
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v001 view 2467465
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR16_160_8a_8a v001 view 11796581
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v001 view 3622276
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hR16_166_ab3c_4c v001 view 1723456
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v001 view 49845054
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001 view 84174293
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f v001 view 870931
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB_hR2_166_a_b v001 view 104762
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR6_160_3a_3a v001 view 446067
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR8_160_4a_4a v001 view 3091987
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_mC16_8_4a_4a v001 view 2382654
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i v001 view 237500
Equilibrium crystal structure and energy for NaSi in AFLOW crystal prototype AB_mC32_15_2f_2f v000 view 464324
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_mC48_15_3f_3f v001 view 1728315
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_mC48_8_12a_12a v001 view 6975542
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_mC48_8_12a_12a v001 view 2187854
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e v001 view 176984
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype AB_oC48_64_fg_def v001 view 1045411
Equilibrium crystal structure and energy for AlN in AFLOW crystal prototype AB_oC8_63_c_c v001 view 249058
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oC8_63_c_c v001 view 58087
Equilibrium crystal structure and energy for CaZn in AFLOW crystal prototype AB_oC8_63_c_c v001 view 65301
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oC8_63_c_c v001 view 112050
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_oC8_63_c_c v001 view 84148
Equilibrium crystal structure and energy for HgTe in AFLOW crystal prototype AB_oC8_63_c_c v001 view 78185
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_oC8_63_c_c v001 view 78259
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype AB_oC8_63_c_c v001 view 67068
Equilibrium crystal structure and energy for PdY in AFLOW crystal prototype AB_oC8_63_c_c v001 view 58455
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_oC8_63_c_c v001 view 59633
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_oF32_70_e_f v001 view 2066822
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_oI32_72_2j_2j v001 view 2632154
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB_oI40_74_5e_5e v001 view 389232
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_oI48_72_3j_3j v001 view 2579073
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oI8_71_e_g v001 view 104173
Equilibrium crystal structure and energy for AlSm in AFLOW crystal prototype AB_oP16_57_cd_2d v001 view 101449
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype AB_oP4_51_e_f v001 view 56320
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB_oP4_51_e_f v001 view 56541
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_oP4_51_e_f v001 view 53743
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB_oP4_51_e_f v001 view 81719
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype AB_oP4_51_e_f v001 view 71854
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB_oP4_59_a_b v001 view 126995
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_oP8_62_c_c v001 view 582191
Equilibrium crystal structure and energy for CeSi in AFLOW crystal prototype AB_oP8_62_c_c v000 view 55878
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB_oP8_62_c_c v001 view 318556
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oP8_62_c_c v001 view 83118
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype AB_tI32_88_f_f v001 view 292126
Equilibrium crystal structure and energy for AlLi in AFLOW crystal prototype AB_tI8_141_a_b v001 view 85326
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v001 view 4828180
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype AB_tP2_123_a_d v001 view 151290
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype AB_tP2_123_a_d v001 view 75167
Equilibrium crystal structure and energy for CoPt in AFLOW crystal prototype AB_tP2_123_a_d v001 view 75976
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v001 view 54479
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype AB_tP2_123_a_d v001 view 72369
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype AB_tP2_123_a_d v001 view 89302
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype AB_tP2_123_a_d v001 view 75682
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype AB_tP2_123_a_d v001 view 69203
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_tP2_123_a_d v001 view 57350
Equilibrium crystal structure and energy for PtV in AFLOW crystal prototype AB_tP2_123_a_d v001 view 74430
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_tP4_123_g_g v001 view 71191
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB_tP4_129_c_c v001 view 58528
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_tP4_129_c_c v001 view 63166
Equilibrium crystal structure and energy for HZr in AFLOW crystal prototype AB_tP4_131_e_c v001 view 58087
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_tP8_131_j_l v001 view 337256
Equilibrium crystal structure and energy for BeO in AFLOW crystal prototype AB_tP8_136_f_g v001 view 619958
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype ABC2_cF16_216_a_c_bd v000 view 140100
Equilibrium crystal structure and energy for AlCrFe in AFLOW crystal prototype ABC2_cF16_225_a_b_c v000 view 147756
Equilibrium crystal structure and energy for AlCrNi in AFLOW crystal prototype ABC2_cF16_225_a_b_c v000 view 124713
Equilibrium crystal structure and energy for AlMnPd in AFLOW crystal prototype ABC2_cF16_225_a_b_c v000 view 151143
Equilibrium crystal structure and energy for BHO in AFLOW crystal prototype ABC2_cP96_218_i_i_2i v000 view 4978734
Equilibrium crystal structure and energy for CSiTi in AFLOW crystal prototype ABC2_hP8_194_a_c_f v000 view 116026
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC2_hP8_194_c_a_f v000 view 76933
Equilibrium crystal structure and energy for AlNTi in AFLOW crystal prototype ABC2_hP8_194_c_a_f v000 view 88860
Equilibrium crystal structure and energy for BHO in AFLOW crystal prototype ABC2_mP48_14_3e_3e_6e v000 view 6282111
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_63_c_a_2c v000 view 702634
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_63_c_c_2c v000 view 697775
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_tI32_87_h_h_2h v000 view 1022810
Equilibrium crystal structure and energy for AlCuPt in AFLOW crystal prototype ABC2_tP4_123_a_c_e v000 view 52050
Equilibrium crystal structure and energy for ClNaO in AFLOW crystal prototype ABC3_cP20_198_a_a_b v000 view 601848
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype ABC3_cP5_221_a_b_c v000 view 75314
Equilibrium crystal structure and energy for AlNTi in AFLOW crystal prototype ABC3_cP5_221_a_b_c v000 view 75387
Equilibrium crystal structure and energy for ClNaO in AFLOW crystal prototype ABC4_cF24_216_a_b_e v000 view 329010
Equilibrium crystal structure and energy for ClNaO in AFLOW crystal prototype ABC4_oC24_63_c_c_fg v000 view 717653
Equilibrium crystal structure and energy for ClNaO in AFLOW crystal prototype ABC4_oP24_62_c_c_2cd v000 view 607222
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype ABC6_hR8_148_a_b_f v000 view 312225
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_cP12_198_a_a_a v000 view 548252
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP15_187_agh_f2i_cgh v000 view 243021
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP3_187_a_d_e v000 view 50504
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_mP48_14_4e_4e_4e v000 view 7479622
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype ABC_mP6_11_e_e_e v000 view 178162
Equilibrium crystal structure and energy for HNaO in AFLOW crystal prototype ABC_oC12_63_c_c_c v000 view 206211
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_oI6_44_a_a_a v000 view 260985
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype ABC_oP12_62_c_c_c v000 view 161965
Equilibrium crystal structure and energy for BrCsF in AFLOW crystal prototype ABC_tI12_139_e_e_e v000 view 77964
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_tI6_107_a_a_a v000 view 792009
Equilibrium crystal structure and energy for CeClO in AFLOW crystal prototype ABC_tP6_129_c_c_a v000 view 90921


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A10B3_hP26_194_ahk_h v002 view 123100
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef v002 view 293893
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef v002 view 516816
Equilibrium crystal structure and energy for ClOSi in AFLOW crystal prototype A10B7C6_mP46_11_2e4f_e3f_2e2f v001 view 998955
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A10B_cF176_227_cfg_d v002 view 9075494
Equilibrium crystal structure and energy for MnPd in AFLOW crystal prototype A11B21_tP32_123_aejk_bcdfst v002 view 121824
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A11B4_aP15_2_a5i_2i v002 view 81418
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A11B4_oP15_16_abcjku_u v002 view 333329
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A11B4_tP15_111_abcmn_n v002 view 109490
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A11B5_cP16_221_cg_abd v002 view 125523
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A11B6_aP102_2_33i_18i v002 view 81789872
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A11B6_aP34_2_11i_6i v002 view 214240
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A11B6_aP34_2_11i_6i v002 view 2484324
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A11B6_mC68_12_11i_6i v002 view 850640
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j v002 view 766427
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v002 view 262058
Equilibrium crystal structure and energy for HNaOSi in AFLOW crystal prototype A12B2C9D_mP48_4_12a_2a_9a_a v001 view 1831732
Equilibrium crystal structure and energy for BHf in AFLOW crystal prototype A12B_cF52_225_h_b v002 view 823813
Equilibrium crystal structure and energy for BZr in AFLOW crystal prototype A12B_cF52_225_h_b v002 view 831544
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A12B_cI26_204_g_a v002 view 81601
Equilibrium crystal structure and energy for MgNd in AFLOW crystal prototype A12B_tI26_139_fij_a v002 view 393502
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A12BC19_hP64_194_ab2fk_c_efh2k v001 view 1417857
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A12BC27D4_hP44_147_2g_a_bd4g_2d v001 view 309451
Equilibrium crystal structure and energy for BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c v002 view 372216
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype A13B2_hR15_166_a2h_c v002 view 4792032
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b v002 view 440267
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh v002 view 496423
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i v002 view 3043251
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah v002 view 307749
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A14B13_mC54_12_gh3ij_a2i2j v001 view 465576
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A14B19_hR66_167_b2cef_2ce2f v002 view 5252520
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v002 view 414930
Equilibrium crystal structure and energy for MoSe in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v002 view 324337
Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002 view 155242
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002 view 841188
Equilibrium crystal structure and energy for NaSn in AFLOW crystal prototype A15B4_cI76_220_ae_c v002 view 224690
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A15B8_aP46_2_15i_8i v002 view 2536889
Equilibrium crystal structure and energy for CuMgSi in AFLOW crystal prototype A16B6C7_cF116_225_2f_e_ad v001 view 1489416
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype A16B7C6_cF116_225_2f_ad_e v001 view 940626
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A17B9_aP52_2_17i_ac8i v002 view 743399
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A19B4_cP138_200_efh2j2k2l_jk v002 view 982732
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A21B8_aP29_2_a10i_4i v002 view 359121
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A23B4_hP54_194_fh3k_ah v002 view 886538
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A5B6_mC22_12_a2i_3i v002 view 5103005


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002 view 1408


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Ac v007 view 1919
Equilibrium zero-temperature lattice constant for bcc Ag v007 view 2751
Equilibrium zero-temperature lattice constant for bcc Al v007 view 4287
Equilibrium zero-temperature lattice constant for bcc Am v007 view 2911
Equilibrium zero-temperature lattice constant for bcc Ar v007 view 14907
Equilibrium zero-temperature lattice constant for bcc As v007 view 4862
Equilibrium zero-temperature lattice constant for bcc At v007 view 3647
Equilibrium zero-temperature lattice constant for bcc Au v007 view 3039
Equilibrium zero-temperature lattice constant for bcc B v007 view 22200
Equilibrium zero-temperature lattice constant for bcc Ba v007 view 2783
Equilibrium zero-temperature lattice constant for bcc Be v007 view 20377
Equilibrium zero-temperature lattice constant for bcc Bi v007 view 3679
Equilibrium zero-temperature lattice constant for bcc Bk v007 view 3135
Equilibrium zero-temperature lattice constant for bcc Br v007 view 4382
Equilibrium zero-temperature lattice constant for bcc C v007 view 30294
Equilibrium zero-temperature lattice constant for bcc Ca v007 view 3263
Equilibrium zero-temperature lattice constant for bcc Cd v007 view 3423
Equilibrium zero-temperature lattice constant for bcc Ce v007 view 3007
Equilibrium zero-temperature lattice constant for bcc Cf v007 view 3231
Equilibrium zero-temperature lattice constant for bcc Cl v007 view 13915
Equilibrium zero-temperature lattice constant for bcc Cm v007 view 3391
Equilibrium zero-temperature lattice constant for bcc Co v007 view 3455
Equilibrium zero-temperature lattice constant for bcc Cr v007 view 3711
Equilibrium zero-temperature lattice constant for bcc Cs v007 view 2751
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 4095
Equilibrium zero-temperature lattice constant for bcc Dy v007 view 3039
Equilibrium zero-temperature lattice constant for bcc Er v007 view 3103
Equilibrium zero-temperature lattice constant for bcc Es v007 view 3327
Equilibrium zero-temperature lattice constant for bcc Eu v007 view 3263
Equilibrium zero-temperature lattice constant for bcc F v007 view 44529
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 4095
Equilibrium zero-temperature lattice constant for bcc Fm v007 view 2879
Equilibrium zero-temperature lattice constant for bcc Fr v007 view 2079
Equilibrium zero-temperature lattice constant for bcc Ga v007 view 4255
Equilibrium zero-temperature lattice constant for bcc Gd v007 view 3071
Equilibrium zero-temperature lattice constant for bcc Ge v007 view 4478
Equilibrium zero-temperature lattice constant for bcc H v007 view 165383
Equilibrium zero-temperature lattice constant for bcc He v007 view 195453
Equilibrium zero-temperature lattice constant for bcc Hf v007 view 3391
Equilibrium zero-temperature lattice constant for bcc Hg v007 view 3711
Equilibrium zero-temperature lattice constant for bcc Ho v007 view 2687
Equilibrium zero-temperature lattice constant for bcc I v007 view 3199
Equilibrium zero-temperature lattice constant for bcc In v007 view 3775
Equilibrium zero-temperature lattice constant for bcc Ir v007 view 3903
Equilibrium zero-temperature lattice constant for bcc K v007 view 3327
Equilibrium zero-temperature lattice constant for bcc Kr v007 view 12476
Equilibrium zero-temperature lattice constant for bcc La v007 view 3231
Equilibrium zero-temperature lattice constant for bcc Li v007 view 4191
Equilibrium zero-temperature lattice constant for bcc Lr v007 view 3519
Equilibrium zero-temperature lattice constant for bcc Lu v007 view 2847
Equilibrium zero-temperature lattice constant for bcc Md v007 view 3391
Equilibrium zero-temperature lattice constant for bcc Mg v007 view 3775
Equilibrium zero-temperature lattice constant for bcc Mn v007 view 3935
Equilibrium zero-temperature lattice constant for bcc Mo v007 view 3423
Equilibrium zero-temperature lattice constant for bcc N v007 view 34836
Equilibrium zero-temperature lattice constant for bcc Na v007 view 3743
Equilibrium zero-temperature lattice constant for bcc Nb v007 view 3551
Equilibrium zero-temperature lattice constant for bcc Nd v007 view 3551
Equilibrium zero-temperature lattice constant for bcc Ne v007 view 44113
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 4319
Equilibrium zero-temperature lattice constant for bcc No v007 view 3391
Equilibrium zero-temperature lattice constant for bcc Np v007 view 3263
Equilibrium zero-temperature lattice constant for bcc O v007 view 37619
Equilibrium zero-temperature lattice constant for bcc Os v007 view 4287
Equilibrium zero-temperature lattice constant for bcc P v007 view 11292
Equilibrium zero-temperature lattice constant for bcc Pa v007 view 2847
Equilibrium zero-temperature lattice constant for bcc Pb v007 view 3903
Equilibrium zero-temperature lattice constant for bcc Pd v007 view 3647
Equilibrium zero-temperature lattice constant for bcc Pm v007 view 3263
Equilibrium zero-temperature lattice constant for bcc Po v007 view 3775
Equilibrium zero-temperature lattice constant for bcc Pr v007 view 2719
Equilibrium zero-temperature lattice constant for bcc Pt v007 view 4127
Equilibrium zero-temperature lattice constant for bcc Pu v007 view 3167
Equilibrium zero-temperature lattice constant for bcc Ra v007 view 2943
Equilibrium zero-temperature lattice constant for bcc Rb v007 view 3327
Equilibrium zero-temperature lattice constant for bcc Re v007 view 4446
Equilibrium zero-temperature lattice constant for bcc Rh v007 view 3871
Equilibrium zero-temperature lattice constant for bcc Rn v007 view 3903
Equilibrium zero-temperature lattice constant for bcc Ru v007 view 3935
Equilibrium zero-temperature lattice constant for bcc S v007 view 16250
Equilibrium zero-temperature lattice constant for bcc Sb v007 view 3679
Equilibrium zero-temperature lattice constant for bcc Sc v007 view 2591
Equilibrium zero-temperature lattice constant for bcc Se v007 view 4446
Equilibrium zero-temperature lattice constant for bcc Si v007 view 11740
Equilibrium zero-temperature lattice constant for bcc Sm v007 view 3423
Equilibrium zero-temperature lattice constant for bcc Sn v007 view 4191
Equilibrium zero-temperature lattice constant for bcc Sr v007 view 2911
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 3487
Equilibrium zero-temperature lattice constant for bcc Tb v007 view 3263
Equilibrium zero-temperature lattice constant for bcc Tc v007 view 4191
Equilibrium zero-temperature lattice constant for bcc Te v007 view 3807
Equilibrium zero-temperature lattice constant for bcc Th v007 view 3231
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 3167
Equilibrium zero-temperature lattice constant for bcc Tl v007 view 3647
Equilibrium zero-temperature lattice constant for bcc Tm v007 view 2911
Equilibrium zero-temperature lattice constant for bcc U v007 view 3199
Equilibrium zero-temperature lattice constant for bcc V v007 view 4127
Equilibrium zero-temperature lattice constant for bcc W v007 view 3711
Equilibrium zero-temperature lattice constant for bcc Xe v007 view 3199
Equilibrium zero-temperature lattice constant for bcc Y v007 view 2015
Equilibrium zero-temperature lattice constant for bcc Yb v007 view 3455
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 3807
Equilibrium zero-temperature lattice constant for bcc Zr v007 view 3999
Equilibrium zero-temperature lattice constant for diamond Ac v007 view 3615
Equilibrium zero-temperature lattice constant for diamond Ag v007 view 4798
Equilibrium zero-temperature lattice constant for diamond Al v007 view 6718
Equilibrium zero-temperature lattice constant for diamond Am v007 view 4894
Equilibrium zero-temperature lattice constant for diamond Ar v007 view 7325
Equilibrium zero-temperature lattice constant for diamond As v007 view 5918
Equilibrium zero-temperature lattice constant for diamond At v007 view 5502
Equilibrium zero-temperature lattice constant for diamond Au v007 view 5854
Equilibrium zero-temperature lattice constant for diamond B v007 view 19065
Equilibrium zero-temperature lattice constant for diamond Ba v007 view 3839
Equilibrium zero-temperature lattice constant for diamond Be v007 view 13403
Equilibrium zero-temperature lattice constant for diamond Bi v007 view 7134
Equilibrium zero-temperature lattice constant for diamond Bk v007 view 5022
Equilibrium zero-temperature lattice constant for diamond Br v007 view 6750
Equilibrium zero-temperature lattice constant for diamond C v007 view 22200
Equilibrium zero-temperature lattice constant for diamond Ca v007 view 3423
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 5406
Equilibrium zero-temperature lattice constant for diamond Ce v007 view 4223
Equilibrium zero-temperature lattice constant for diamond Cf v007 view 4734
Equilibrium zero-temperature lattice constant for diamond Cl v007 view 8029
Equilibrium zero-temperature lattice constant for diamond Cm v007 view 5214
Equilibrium zero-temperature lattice constant for diamond Co v007 view 7134
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 6910
Equilibrium zero-temperature lattice constant for diamond Cs v007 view 5534
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 6334
Equilibrium zero-temperature lattice constant for diamond Dy v007 view 4414
Equilibrium zero-temperature lattice constant for diamond Er v007 view 4894
Equilibrium zero-temperature lattice constant for diamond Es v007 view 4958
Equilibrium zero-temperature lattice constant for diamond Eu v007 view 4191
Equilibrium zero-temperature lattice constant for diamond F v007 view 31925
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 6782
Equilibrium zero-temperature lattice constant for diamond Fm v007 view 4894
Equilibrium zero-temperature lattice constant for diamond Fr v007 view 3935
Equilibrium zero-temperature lattice constant for diamond Ga v007 view 7102
Equilibrium zero-temperature lattice constant for diamond Gd v007 view 4798
Equilibrium zero-temperature lattice constant for diamond Ge v007 view 7038
Equilibrium zero-temperature lattice constant for diamond H v007 view 94911
Equilibrium zero-temperature lattice constant for diamond He v007 view 119447
Equilibrium zero-temperature lattice constant for diamond Hf v007 view 5214
Equilibrium zero-temperature lattice constant for diamond Hg v007 view 8317
Equilibrium zero-temperature lattice constant for diamond Ho v007 view 4446
Equilibrium zero-temperature lattice constant for diamond I v007 view 6846
Equilibrium zero-temperature lattice constant for diamond In v007 view 7805
Equilibrium zero-temperature lattice constant for diamond Ir v007 view 8637
Equilibrium zero-temperature lattice constant for diamond K v007 view 4958
Equilibrium zero-temperature lattice constant for diamond Kr v007 view 7677
Equilibrium zero-temperature lattice constant for diamond La v007 view 5726
Equilibrium zero-temperature lattice constant for diamond Li v007 view 6910
Equilibrium zero-temperature lattice constant for diamond Lr v007 view 5566
Equilibrium zero-temperature lattice constant for diamond Lu v007 view 5086
Equilibrium zero-temperature lattice constant for diamond Md v007 view 5694
Equilibrium zero-temperature lattice constant for diamond Mg v007 view 6494
Equilibrium zero-temperature lattice constant for diamond Mn v007 view 7166
Equilibrium zero-temperature lattice constant for diamond Mo v007 view 5950
Equilibrium zero-temperature lattice constant for diamond N v007 view 21689
Equilibrium zero-temperature lattice constant for diamond Na v007 view 5150
Equilibrium zero-temperature lattice constant for diamond Nb v007 view 5054
Equilibrium zero-temperature lattice constant for diamond Nd v007 view 5118
Equilibrium zero-temperature lattice constant for diamond Ne v007 view 28566
Equilibrium zero-temperature lattice constant for diamond Ni v007 view 6878
Equilibrium zero-temperature lattice constant for diamond No v007 view 5214
Equilibrium zero-temperature lattice constant for diamond Np v007 view 4606
Equilibrium zero-temperature lattice constant for diamond O v007 view 25591
Equilibrium zero-temperature lattice constant for diamond Os v007 view 6110
Equilibrium zero-temperature lattice constant for diamond P v007 view 8349
Equilibrium zero-temperature lattice constant for diamond Pa v007 view 4542
Equilibrium zero-temperature lattice constant for diamond Pb v007 view 6718
Equilibrium zero-temperature lattice constant for diamond Pd v007 view 6622
Equilibrium zero-temperature lattice constant for diamond Pm v007 view 4606
Equilibrium zero-temperature lattice constant for diamond Po v007 view 5950
Equilibrium zero-temperature lattice constant for diamond Pr v007 view 4734
Equilibrium zero-temperature lattice constant for diamond Pt v007 view 6910
Equilibrium zero-temperature lattice constant for diamond Pu v007 view 4446
Equilibrium zero-temperature lattice constant for diamond Ra v007 view 4223
Equilibrium zero-temperature lattice constant for diamond Rb v007 view 3775
Equilibrium zero-temperature lattice constant for diamond Re v007 view 6430
Equilibrium zero-temperature lattice constant for diamond Rh v007 view 7485
Equilibrium zero-temperature lattice constant for diamond Rn v007 view 6334
Equilibrium zero-temperature lattice constant for diamond Ru v007 view 7006
Equilibrium zero-temperature lattice constant for diamond S v007 view 8893
Equilibrium zero-temperature lattice constant for diamond Sb v007 view 6206
Equilibrium zero-temperature lattice constant for diamond Sc v007 view 5150
Equilibrium zero-temperature lattice constant for diamond Se v007 view 7006
Equilibrium zero-temperature lattice constant for diamond Si v007 view 8509
Equilibrium zero-temperature lattice constant for diamond Sm v007 view 4830
Equilibrium zero-temperature lattice constant for diamond Sn v007 view 7166
Equilibrium zero-temperature lattice constant for diamond Sr v007 view 4063
Equilibrium zero-temperature lattice constant for diamond Ta v007 view 5246
Equilibrium zero-temperature lattice constant for diamond Tb v007 view 4830
Equilibrium zero-temperature lattice constant for diamond Tc v007 view 6622
Equilibrium zero-temperature lattice constant for diamond Te v007 view 6878
Equilibrium zero-temperature lattice constant for diamond Th v007 view 5694
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 5982
Equilibrium zero-temperature lattice constant for diamond Tl v007 view 7805
Equilibrium zero-temperature lattice constant for diamond Tm v007 view 4287
Equilibrium zero-temperature lattice constant for diamond U v007 view 4319
Equilibrium zero-temperature lattice constant for diamond V v007 view 6782
Equilibrium zero-temperature lattice constant for diamond W v007 view 5182
Equilibrium zero-temperature lattice constant for diamond Xe v007 view 6334
Equilibrium zero-temperature lattice constant for diamond Y v007 view 5182
Equilibrium zero-temperature lattice constant for diamond Yb v007 view 4638
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 7805
Equilibrium zero-temperature lattice constant for diamond Zr v007 view 6238
Equilibrium zero-temperature lattice constant for fcc Ac v007 view 5470
Equilibrium zero-temperature lattice constant for fcc Ag v007 view 7102
Equilibrium zero-temperature lattice constant for fcc Al v007 view 14619
Equilibrium zero-temperature lattice constant for fcc Am v007 view 5438
Equilibrium zero-temperature lattice constant for fcc Ar v007 view 20985
Equilibrium zero-temperature lattice constant for fcc As v007 view 14011
Equilibrium zero-temperature lattice constant for fcc At v007 view 6302
Equilibrium zero-temperature lattice constant for fcc Au v007 view 5406
Equilibrium zero-temperature lattice constant for fcc B v007 view 22616
Equilibrium zero-temperature lattice constant for fcc Ba v007 view 4702
Equilibrium zero-temperature lattice constant for fcc Be v007 view 19097
Equilibrium zero-temperature lattice constant for fcc Bi v007 view 5086
Equilibrium zero-temperature lattice constant for fcc Bk v007 view 5310
Equilibrium zero-temperature lattice constant for fcc Br v007 view 12508
Equilibrium zero-temperature lattice constant for fcc C v007 view 29462
Equilibrium zero-temperature lattice constant for fcc Ca v007 view 4990
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 5470
Equilibrium zero-temperature lattice constant for fcc Ce v007 view 5438
Equilibrium zero-temperature lattice constant for fcc Cf v007 view 6110
Equilibrium zero-temperature lattice constant for fcc Cl v007 view 25879
Equilibrium zero-temperature lattice constant for fcc Cm v007 view 5406
Equilibrium zero-temperature lattice constant for fcc Co v007 view 8349
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 6494
Equilibrium zero-temperature lattice constant for fcc Cs v007 view 5054
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 7773
Equilibrium zero-temperature lattice constant for fcc Dy v007 view 5470
Equilibrium zero-temperature lattice constant for fcc Er v007 view 5982
Equilibrium zero-temperature lattice constant for fcc Es v007 view 5950
Equilibrium zero-temperature lattice constant for fcc Eu v007 view 5822
Equilibrium zero-temperature lattice constant for fcc F v007 view 49935
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 7357
Equilibrium zero-temperature lattice constant for fcc Fm v007 view 6110
Equilibrium zero-temperature lattice constant for fcc Fr v007 view 4127
Equilibrium zero-temperature lattice constant for fcc Ga v007 view 12700
Equilibrium zero-temperature lattice constant for fcc Gd v007 view 4830
Equilibrium zero-temperature lattice constant for fcc Ge v007 view 12316
Equilibrium zero-temperature lattice constant for fcc H v007 view 168582
Equilibrium zero-temperature lattice constant for fcc He v007 view 223731
Equilibrium zero-temperature lattice constant for fcc Hf v007 view 5662
Equilibrium zero-temperature lattice constant for fcc Hg v007 view 6750
Equilibrium zero-temperature lattice constant for fcc Ho v007 view 5342
Equilibrium zero-temperature lattice constant for fcc I v007 view 6398
Equilibrium zero-temperature lattice constant for fcc In v007 view 6142
Equilibrium zero-temperature lattice constant for fcc Ir v007 view 6718
Equilibrium zero-temperature lattice constant for fcc K v007 view 5310
Equilibrium zero-temperature lattice constant for fcc Kr v007 view 12924
Equilibrium zero-temperature lattice constant for fcc La v007 view 5630
Equilibrium zero-temperature lattice constant for fcc Li v007 view 7613
Equilibrium zero-temperature lattice constant for fcc Lr v007 view 5950
Equilibrium zero-temperature lattice constant for fcc Lu v007 view 5406
Equilibrium zero-temperature lattice constant for fcc Md v007 view 6366
Equilibrium zero-temperature lattice constant for fcc Mg v007 view 6462
Equilibrium zero-temperature lattice constant for fcc Mn v007 view 6206
Equilibrium zero-temperature lattice constant for fcc Mo v007 view 5982
Equilibrium zero-temperature lattice constant for fcc N v007 view 34708
Equilibrium zero-temperature lattice constant for fcc Na v007 view 5854
Equilibrium zero-temperature lattice constant for fcc Nb v007 view 6110
Equilibrium zero-temperature lattice constant for fcc Nd v007 view 5822
Equilibrium zero-temperature lattice constant for fcc Ne v007 view 43985
Equilibrium zero-temperature lattice constant for fcc Ni v007 view 12764
Equilibrium zero-temperature lattice constant for fcc No v007 view 4734
Equilibrium zero-temperature lattice constant for fcc Np v007 view 4894
Equilibrium zero-temperature lattice constant for fcc O v007 view 37299
Equilibrium zero-temperature lattice constant for fcc Os v007 view 5086
Equilibrium zero-temperature lattice constant for fcc P v007 view 15899
Equilibrium zero-temperature lattice constant for fcc Pa v007 view 4159
Equilibrium zero-temperature lattice constant for fcc Pb v007 view 5438
Equilibrium zero-temperature lattice constant for fcc Pd v007 view 4574
Equilibrium zero-temperature lattice constant for fcc Pm v007 view 3487
Equilibrium zero-temperature lattice constant for fcc Po v007 view 5214
Equilibrium zero-temperature lattice constant for fcc Pr v007 view 3423
Equilibrium zero-temperature lattice constant for fcc Pt v007 view 4191
Equilibrium zero-temperature lattice constant for fcc Pu v007 view 3999
Equilibrium zero-temperature lattice constant for fcc Ra v007 view 2847
Equilibrium zero-temperature lattice constant for fcc Rb v007 view 3263
Equilibrium zero-temperature lattice constant for fcc Re v007 view 5246
Equilibrium zero-temperature lattice constant for fcc Rh v007 view 4990
Equilibrium zero-temperature lattice constant for fcc Rn v007 view 4095
Equilibrium zero-temperature lattice constant for fcc Ru v007 view 4798
Equilibrium zero-temperature lattice constant for fcc S v007 view 15835
Equilibrium zero-temperature lattice constant for fcc Sb v007 view 4031
Equilibrium zero-temperature lattice constant for fcc Sc v007 view 3743
Equilibrium zero-temperature lattice constant for fcc Se v007 view 13563
Equilibrium zero-temperature lattice constant for fcc Si v007 view 19065
Equilibrium zero-temperature lattice constant for fcc Sm v007 view 3423
Equilibrium zero-temperature lattice constant for fcc Sn v007 view 3775
Equilibrium zero-temperature lattice constant for fcc Sr v007 view 3423
Equilibrium zero-temperature lattice constant for fcc Ta v007 view 4319
Equilibrium zero-temperature lattice constant for fcc Tb v007 view 4766
Equilibrium zero-temperature lattice constant for fcc Tc v007 view 4638
Equilibrium zero-temperature lattice constant for fcc Te v007 view 4159
Equilibrium zero-temperature lattice constant for fcc Th v007 view 3807
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 4702
Equilibrium zero-temperature lattice constant for fcc Tl v007 view 5310
Equilibrium zero-temperature lattice constant for fcc Tm v007 view 3231
Equilibrium zero-temperature lattice constant for fcc U v007 view 3007
Equilibrium zero-temperature lattice constant for fcc User01 v002 view 45456
Equilibrium zero-temperature lattice constant for fcc V v007 view 4990
Equilibrium zero-temperature lattice constant for fcc W v007 view 5278
Equilibrium zero-temperature lattice constant for fcc Xe v007 view 4926
Equilibrium zero-temperature lattice constant for fcc Y v007 view 4606
Equilibrium zero-temperature lattice constant for fcc Yb v007 view 3647
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 13947
Equilibrium zero-temperature lattice constant for fcc Zr v007 view 4446
Equilibrium zero-temperature lattice constant for sc Ac v007 view 2719
Equilibrium zero-temperature lattice constant for sc Ag v007 view 3071
Equilibrium zero-temperature lattice constant for sc Al v007 view 3583
Equilibrium zero-temperature lattice constant for sc Am v007 view 2719
Equilibrium zero-temperature lattice constant for sc Ar v007 view 12732
Equilibrium zero-temperature lattice constant for sc As v007 view 3967
Equilibrium zero-temperature lattice constant for sc At v007 view 3359
Equilibrium zero-temperature lattice constant for sc Au v007 view 3103
Equilibrium zero-temperature lattice constant for sc B v007 view 19161
Equilibrium zero-temperature lattice constant for sc Ba v007 view 3103
Equilibrium zero-temperature lattice constant for sc Be v007 view 17050
Equilibrium zero-temperature lattice constant for sc Bi v007 view 2911
Equilibrium zero-temperature lattice constant for sc Bk v007 view 2591
Equilibrium zero-temperature lattice constant for sc Br v007 view 3295
Equilibrium zero-temperature lattice constant for sc C v007 view 24696
Equilibrium zero-temperature lattice constant for sc Ca v007 view 2783
Equilibrium zero-temperature lattice constant for sc Cd v007 view 2879
Equilibrium zero-temperature lattice constant for sc Ce v007 view 2719
Equilibrium zero-temperature lattice constant for sc Cf v007 view 2751
Equilibrium zero-temperature lattice constant for sc Cl v007 view 11292
Equilibrium zero-temperature lattice constant for sc Cm v007 view 2783
Equilibrium zero-temperature lattice constant for sc Co v007 view 3391
Equilibrium zero-temperature lattice constant for sc Cr v007 view 2815
Equilibrium zero-temperature lattice constant for sc Cs v007 view 2687
Equilibrium zero-temperature lattice constant for sc Cu v007 view 2495
Equilibrium zero-temperature lattice constant for sc Dy v007 view 2719
Equilibrium zero-temperature lattice constant for sc Er v007 view 2495
Equilibrium zero-temperature lattice constant for sc Es v007 view 2719
Equilibrium zero-temperature lattice constant for sc Eu v007 view 2303
Equilibrium zero-temperature lattice constant for sc F v007 view 38707
Equilibrium zero-temperature lattice constant for sc Fe v007 view 2879
Equilibrium zero-temperature lattice constant for sc Fm v007 view 2463
Equilibrium zero-temperature lattice constant for sc Fr v007 view 2399
Equilibrium zero-temperature lattice constant for sc Ga v007 view 3231
Equilibrium zero-temperature lattice constant for sc Gd v007 view 2559
Equilibrium zero-temperature lattice constant for sc Ge v007 view 4095
Equilibrium zero-temperature lattice constant for sc H v007 view 118455
Equilibrium zero-temperature lattice constant for sc He v007 view 141519
Equilibrium zero-temperature lattice constant for sc Hf v007 view 2591
Equilibrium zero-temperature lattice constant for sc Hg v007 view 2975
Equilibrium zero-temperature lattice constant for sc Ho v007 view 2527
Equilibrium zero-temperature lattice constant for sc I v007 view 2719
Equilibrium zero-temperature lattice constant for sc In v007 view 2719
Equilibrium zero-temperature lattice constant for sc Ir v007 view 3455
Equilibrium zero-temperature lattice constant for sc K v007 view 2911
Equilibrium zero-temperature lattice constant for sc Kr v007 view 4414
Equilibrium zero-temperature lattice constant for sc La v007 view 2655
Equilibrium zero-temperature lattice constant for sc Li v007 view 3327
Equilibrium zero-temperature lattice constant for sc Lr v007 view 2847
Equilibrium zero-temperature lattice constant for sc Lu v007 view 2975
Equilibrium zero-temperature lattice constant for sc Md v007 view 3231
Equilibrium zero-temperature lattice constant for sc Mg v007 view 2879
Equilibrium zero-temperature lattice constant for sc Mn v007 view 3007
Equilibrium zero-temperature lattice constant for sc Mo v007 view 2719
Equilibrium zero-temperature lattice constant for sc N v007 view 28310
Equilibrium zero-temperature lattice constant for sc Na v007 view 2687
Equilibrium zero-temperature lattice constant for sc Nb v007 view 3199
Equilibrium zero-temperature lattice constant for sc Nd v007 view 2303
Equilibrium zero-temperature lattice constant for sc Ne v007 view 39570
Equilibrium zero-temperature lattice constant for sc Ni v007 view 3263
Equilibrium zero-temperature lattice constant for sc No v007 view 3231
Equilibrium zero-temperature lattice constant for sc Np v007 view 3103
Equilibrium zero-temperature lattice constant for sc O v007 view 31381
Equilibrium zero-temperature lattice constant for sc Os v007 view 3039
Equilibrium zero-temperature lattice constant for sc P v007 view 5726
Equilibrium zero-temperature lattice constant for sc Pa v007 view 2559
Equilibrium zero-temperature lattice constant for sc Pb v007 view 2815
Equilibrium zero-temperature lattice constant for sc Pd v007 view 3231
Equilibrium zero-temperature lattice constant for sc Pm v007 view 2271
Equilibrium zero-temperature lattice constant for sc Po v007 view 2975
Equilibrium zero-temperature lattice constant for sc Pr v007 view 2495
Equilibrium zero-temperature lattice constant for sc Pt v007 view 2847
Equilibrium zero-temperature lattice constant for sc Pu v007 view 2143
Equilibrium zero-temperature lattice constant for sc Ra v007 view 2591
Equilibrium zero-temperature lattice constant for sc Rb v007 view 2655
Equilibrium zero-temperature lattice constant for sc Re v007 view 2815
Equilibrium zero-temperature lattice constant for sc Rh v007 view 3295
Equilibrium zero-temperature lattice constant for sc Rn v007 view 2719
Equilibrium zero-temperature lattice constant for sc Ru v007 view 2815
Equilibrium zero-temperature lattice constant for sc S v007 view 12508
Equilibrium zero-temperature lattice constant for sc Sb v007 view 3007
Equilibrium zero-temperature lattice constant for sc Sc v007 view 2655
Equilibrium zero-temperature lattice constant for sc Se v007 view 3615
Equilibrium zero-temperature lattice constant for sc Si v007 view 4766
Equilibrium zero-temperature lattice constant for sc Sm v007 view 2687
Equilibrium zero-temperature lattice constant for sc Sn v007 view 2815
Equilibrium zero-temperature lattice constant for sc Sr v007 view 2399
Equilibrium zero-temperature lattice constant for sc Ta v007 view 2303
Equilibrium zero-temperature lattice constant for sc Tb v007 view 2783
Equilibrium zero-temperature lattice constant for sc Tc v007 view 2847
Equilibrium zero-temperature lattice constant for sc Te v007 view 3007
Equilibrium zero-temperature lattice constant for sc Th v007 view 2527
Equilibrium zero-temperature lattice constant for sc Ti v007 view 2911
Equilibrium zero-temperature lattice constant for sc Tl v007 view 3327
Equilibrium zero-temperature lattice constant for sc Tm v007 view 3167
Equilibrium zero-temperature lattice constant for sc U v007 view 2271
Equilibrium zero-temperature lattice constant for sc V v007 view 3199
Equilibrium zero-temperature lattice constant for sc W v007 view 2559
Equilibrium zero-temperature lattice constant for sc Xe v007 view 3039
Equilibrium zero-temperature lattice constant for sc Y v007 view 2271
Equilibrium zero-temperature lattice constant for sc Yb v007 view 2655
Equilibrium zero-temperature lattice constant for sc Zn v007 view 3391
Equilibrium zero-temperature lattice constant for sc Zr v007 view 2847


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Ac v005 view 141893
Equilibrium lattice constants for hcp Ag v005 view 304830
Equilibrium lattice constants for hcp Al v005 view 934673
Equilibrium lattice constants for hcp Am v005 view 212378
Equilibrium lattice constants for hcp Ar v005 view 1169050
Equilibrium lattice constants for hcp As v005 view 1013340
Equilibrium lattice constants for hcp At v005 view 325714
Equilibrium lattice constants for hcp Au v005 view 412181
Equilibrium lattice constants for hcp B v005 view 1349592
Equilibrium lattice constants for hcp Ba v005 view 168763
Equilibrium lattice constants for hcp Be v005 view 1237242
Equilibrium lattice constants for hcp Bi v005 view 336029
Equilibrium lattice constants for hcp Bk v005 view 263602
Equilibrium lattice constants for hcp Br v005 view 977333
Equilibrium lattice constants for hcp C v005 view 1720258
Equilibrium lattice constants for hcp Ca v005 view 213811
Equilibrium lattice constants for hcp Cd v005 view 345421
Equilibrium lattice constants for hcp Ce v005 view 204005
Equilibrium lattice constants for hcp Cf v005 view 272644
Equilibrium lattice constants for hcp Cl v005 view 1420331
Equilibrium lattice constants for hcp Cm v005 view 275986
Equilibrium lattice constants for hcp Co v005 view 1057719
Equilibrium lattice constants for hcp Cr v005 view 398173
Equilibrium lattice constants for hcp Cs v005 view 167617
Equilibrium lattice constants for hcp Cu v005 view 461781
Equilibrium lattice constants for hcp Dy v005 view 252141
Equilibrium lattice constants for hcp Er v005 view 276050
Equilibrium lattice constants for hcp Es v005 view 315622
Equilibrium lattice constants for hcp Eu v005 view 245265
Equilibrium lattice constants for hcp F v005 view 2041165
Equilibrium lattice constants for hcp Fe v005 view 518545
Equilibrium lattice constants for hcp Fm v005 view 316450
Equilibrium lattice constants for hcp Fr v005 view 181561
Equilibrium lattice constants for hcp Ga v005 view 1281877
Equilibrium lattice constants for hcp Gd v005 view 270351
Equilibrium lattice constants for hcp Ge v005 view 1371017
Equilibrium lattice constants for hcp H v005 view 6545291
Equilibrium lattice constants for hcp He v005 view 8325528
Equilibrium lattice constants for hcp Hf v005 view 309000
Equilibrium lattice constants for hcp Hg v005 view 489319
Equilibrium lattice constants for hcp Ho v005 view 233963
Equilibrium lattice constants for hcp I v005 view 425170
Equilibrium lattice constants for hcp In v005 view 389259
Equilibrium lattice constants for hcp Ir v005 view 394862
Equilibrium lattice constants for hcp K v005 view 213524
Equilibrium lattice constants for hcp Kr v005 view 1313999
Equilibrium lattice constants for hcp La v005 view 205788
Equilibrium lattice constants for hcp Li v005 view 483971
Equilibrium lattice constants for hcp Lr v005 view 308650
Equilibrium lattice constants for hcp Lu v005 view 256662
Equilibrium lattice constants for hcp Md v005 view 304320
Equilibrium lattice constants for hcp Mg v005 view 398428
Equilibrium lattice constants for hcp Mn v005 view 403139
Equilibrium lattice constants for hcp Mo v005 view 311070
Equilibrium lattice constants for hcp N v005 view 1642292
Equilibrium lattice constants for hcp Na v005 view 275159
Equilibrium lattice constants for hcp Nb v005 view 270702
Equilibrium lattice constants for hcp Nd v005 view 184235
Equilibrium lattice constants for hcp Ne v005 view 1986789
Equilibrium lattice constants for hcp Ni v005 view 1129096
Equilibrium lattice constants for hcp No v005 view 211200
Equilibrium lattice constants for hcp Np v005 view 220050
Equilibrium lattice constants for hcp O v005 view 1724970
Equilibrium lattice constants for hcp Os v005 view 353953
Equilibrium lattice constants for hcp P v005 view 1283118
Equilibrium lattice constants for hcp Pa v005 view 211550
Equilibrium lattice constants for hcp Pb v005 view 371526
Equilibrium lattice constants for hcp Pd v005 view 397281
Equilibrium lattice constants for hcp Pm v005 view 210945
Equilibrium lattice constants for hcp Po v005 view 403139
Equilibrium lattice constants for hcp Pr v005 view 178218
Equilibrium lattice constants for hcp Pt v005 view 447264
Equilibrium lattice constants for hcp Pu v005 view 230206
Equilibrium lattice constants for hcp Ra v005 view 173888
Equilibrium lattice constants for hcp Rb v005 view 185572
Equilibrium lattice constants for hcp Re v005 view 332527
Equilibrium lattice constants for hcp Rh v005 view 383051
Equilibrium lattice constants for hcp Rn v005 view 340359
Equilibrium lattice constants for hcp Ru v005 view 358282
Equilibrium lattice constants for hcp S v005 view 1419249
Equilibrium lattice constants for hcp Sb v005 view 411098
Equilibrium lattice constants for hcp Sc v005 view 270702
Equilibrium lattice constants for hcp Se v005 view 1150267
Equilibrium lattice constants for hcp Si v005 view 1152909
Equilibrium lattice constants for hcp Sm v005 view 206743
Equilibrium lattice constants for hcp Sn v005 view 409315
Equilibrium lattice constants for hcp Sr v005 view 201267
Equilibrium lattice constants for hcp Ta v005 view 273917
Equilibrium lattice constants for hcp Tb v005 view 214861
Equilibrium lattice constants for hcp Tc v005 view 349814
Equilibrium lattice constants for hcp Te v005 view 420617
Equilibrium lattice constants for hcp Th v005 view 235841
Equilibrium lattice constants for hcp Ti v005 view 272771
Equilibrium lattice constants for hcp Tl v005 view 355608
Equilibrium lattice constants for hcp Tm v005 view 225845
Equilibrium lattice constants for hcp U v005 view 191589
Equilibrium lattice constants for hcp User01 v000 view 2023273
Equilibrium lattice constants for hcp V v005 view 300245
Equilibrium lattice constants for hcp W v005 view 294610
Equilibrium lattice constants for hcp Xe v005 view 427812
Equilibrium lattice constants for hcp Y v005 view 210309
Equilibrium lattice constants for hcp Yb v005 view 223298
Equilibrium lattice constants for hcp Zn v005 view 1022413
Equilibrium lattice constants for hcp Zr v005 view 245647


Linear thermal expansion coefficient of cubic crystal structures v001

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

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of bcc Mo at 293.15 K under a pressure of 0 MPa v001 view 6360053
Linear thermal expansion coefficient of bcc Ta at 293.15 K under a pressure of 0 MPa v001 view 7772143
Linear thermal expansion coefficient of bcc W at 293.15 K under a pressure of 0 MPa v001 view 4995146


Linear thermal expansion coefficient of cubic crystal structures v002

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

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of bcc Ba at 293.15 K under a pressure of 0 MPa v002 view 3058355
Linear thermal expansion coefficient of bcc Cs at 293.15 K under a pressure of 0 MPa v002 view 417239
Linear thermal expansion coefficient of bcc Eu at 293.15 K under a pressure of 0 MPa v002 view 654750
Linear thermal expansion coefficient of bcc K at 293.15 K under a pressure of 0 MPa v002 view 881628
Linear thermal expansion coefficient of bcc Na at 293.15 K under a pressure of 0 MPa v002 view 881628
Linear thermal expansion coefficient of bcc Rb at 293.15 K under a pressure of 0 MPa v002 view 470829
Linear thermal expansion coefficient of bcc V at 293.15 K under a pressure of 0 MPa v002 view 2197793
Linear thermal expansion coefficient of fcc Ac at 293.15 K under a pressure of 0 MPa v002 view 1394807
Linear thermal expansion coefficient of fcc Ca at 293.15 K under a pressure of 0 MPa v002 view 1078733
Linear thermal expansion coefficient of fcc Ce at 293.15 K under a pressure of 0 MPa v002 view 1268790
Linear thermal expansion coefficient of fcc Sr at 293.15 K under a pressure of 0 MPa v002 view 1254086
Linear thermal expansion coefficient of fcc Th at 293.15 K under a pressure of 0 MPa v002 view 2913679
Linear thermal expansion coefficient of fcc Yb at 293.15 K under a pressure of 0 MPa v002 view 1296983


Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

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 v004 view 44657
Phonon dispersion relations for fcc Ag v004 view 46896
Phonon dispersion relations for fcc Al v004 view 53933
Phonon dispersion relations for fcc Ar v004 view 49135
Phonon dispersion relations for fcc Au v004 view 54029
Phonon dispersion relations for fcc Ca v004 view 48975
Phonon dispersion relations for fcc Ce v004 view 49423
Phonon dispersion relations for fcc Cu v004 view 49487
Phonon dispersion relations for fcc Ir v004 view 51758
Phonon dispersion relations for fcc Kr v004 view 52014
Phonon dispersion relations for fcc Ne v004 view 59596
Phonon dispersion relations for fcc Ni v004 view 50990
Phonon dispersion relations for fcc Pb v004 view 54733
Phonon dispersion relations for fcc Pd v004 view 52046
Phonon dispersion relations for fcc Pt v004 view 56173
Phonon dispersion relations for fcc Rh v004 view 55821
Phonon dispersion relations for fcc Sr v004 view 51214
Phonon dispersion relations for fcc Th v004 view 44017
Phonon dispersion relations for fcc Xe v004 view 46928
Phonon dispersion relations for fcc Yb v004 view 45744


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

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 v002 view 18520000
Stacking and twinning fault energies for fcc Ca v002 view 21920174
Stacking and twinning fault energies for fcc Es v002 view 24443627
Stacking and twinning fault energies for fcc Sr v002 view 16632425
Stacking and twinning fault energies for fcc Th v002 view 20009791
Stacking and twinning fault energies for fcc Yb v002 view 20008928


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

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

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

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

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

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

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

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

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


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

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in bcc Ba v004 view 62826
Broken-bond fit of high-symmetry surface energies in bcc Cr v004 view 159881
Broken-bond fit of high-symmetry surface energies in bcc Cs v004 view 66185
Broken-bond fit of high-symmetry surface energies in bcc Eu v004 view 84227
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 152268
Broken-bond fit of high-symmetry surface energies in bcc K v004 view 83939
Broken-bond fit of high-symmetry surface energies in bcc Li v004 view 351783
Broken-bond fit of high-symmetry surface energies in bcc Mo v004 view 150572
Broken-bond fit of high-symmetry surface energies in bcc Na v004 view 103516
Broken-bond fit of high-symmetry surface energies in bcc Nb v004 view 139184
Broken-bond fit of high-symmetry surface energies in bcc Rb v004 view 72583
Broken-bond fit of high-symmetry surface energies in bcc Ta v004 view 117879
Broken-bond fit of high-symmetry surface energies in bcc V v004 view 142511
Broken-bond fit of high-symmetry surface energies in bcc W v004 view 141455
Broken-bond fit of high-symmetry surface energies in fcc Ac v004 view 72487
Broken-bond fit of high-symmetry surface energies in fcc Ag v004 view 235151
Broken-bond fit of high-symmetry surface energies in fcc Al v004 view 565406
Broken-bond fit of high-symmetry surface energies in fcc Ar v004 view 224115
Broken-bond fit of high-symmetry surface energies in fcc Au v004 view 405684
Broken-bond fit of high-symmetry surface energies in fcc Ca v004 view 62123
Broken-bond fit of high-symmetry surface energies in fcc Ce v004 view 79461
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 view 404149
Broken-bond fit of high-symmetry surface energies in fcc Ir v004 view 376511
Broken-bond fit of high-symmetry surface energies in fcc Kr v004 view 220948
Broken-bond fit of high-symmetry surface energies in fcc Ne v004 view 467455
Broken-bond fit of high-symmetry surface energies in fcc Ni v004 view 545924
Broken-bond fit of high-symmetry surface energies in fcc Pb v004 view 367298
Broken-bond fit of high-symmetry surface energies in fcc Pd v004 view 388858
Broken-bond fit of high-symmetry surface energies in fcc Pt v004 view 423726
Broken-bond fit of high-symmetry surface energies in fcc Rh v004 view 388666
Broken-bond fit of high-symmetry surface energies in fcc Sr v004 view 53038
Broken-bond fit of high-symmetry surface energies in fcc Th v004 view 78021
Broken-bond fit of high-symmetry surface energies in fcc User01 v001 view 1482658
Broken-bond fit of high-symmetry surface energies in fcc Xe v004 view 177635
Broken-bond fit of high-symmetry surface energies in fcc Yb v004 view 55597


Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1184
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1184
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1855
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1280
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1759
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1216
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1248
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1631
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1855
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1567
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1791
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1535
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1887
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1887
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1663
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1312
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1599
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1535


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for bcc Ba view 2622657
Monovacancy formation energy and relaxation volume for bcc Cr view 65410342
Monovacancy formation energy and relaxation volume for bcc Cs view 1951827
Monovacancy formation energy and relaxation volume for bcc Fe view 78145805
Monovacancy formation energy and relaxation volume for bcc Fr view 1746205
Monovacancy formation energy and relaxation volume for bcc K view 2581945
Monovacancy formation energy and relaxation volume for bcc Li view 59805392
Monovacancy formation energy and relaxation volume for bcc Mo view 53898893
Monovacancy formation energy and relaxation volume for bcc Na view 22435627
Monovacancy formation energy and relaxation volume for bcc Nb view 35150623
Monovacancy formation energy and relaxation volume for bcc Ra view 2414384
Monovacancy formation energy and relaxation volume for bcc Rb view 2573773
Monovacancy formation energy and relaxation volume for bcc V view 45314301
Monovacancy formation energy and relaxation volume for bcc W view 47575408
Monovacancy formation energy and relaxation volume for fcc Ac view 1186394
Monovacancy formation energy and relaxation volume for fcc Ag view 21940823
Monovacancy formation energy and relaxation volume for fcc Al view 42523790
Monovacancy formation energy and relaxation volume for fcc Au view 22982921
Monovacancy formation energy and relaxation volume for fcc Ca view 11242807
Monovacancy formation energy and relaxation volume for fcc Cu view 16514256
Monovacancy formation energy and relaxation volume for fcc Es view 7772926
Monovacancy formation energy and relaxation volume for fcc Ir view 20736097
Monovacancy formation energy and relaxation volume for fcc Ni view 38010485
Monovacancy formation energy and relaxation volume for fcc Pb view 27348543
Monovacancy formation energy and relaxation volume for fcc Pd view 25139855
Monovacancy formation energy and relaxation volume for fcc Pt view 23614585
Monovacancy formation energy and relaxation volume for fcc Rh view 29692620
Monovacancy formation energy and relaxation volume for fcc Sr view 4778044
Monovacancy formation energy and relaxation volume for fcc Th view 1166811
Monovacancy formation energy and relaxation volume for fcc Yb view 4601134
Monovacancy formation energy and relaxation volume for hcp Be view 21230164
Monovacancy formation energy and relaxation volume for hcp Cd view 10379165
Monovacancy formation energy and relaxation volume for hcp Co view 19292031
Monovacancy formation energy and relaxation volume for hcp He view 168471680
Monovacancy formation energy and relaxation volume for hcp Hf view 17733412
Monovacancy formation energy and relaxation volume for hcp Mg view 29430089
Monovacancy formation energy and relaxation volume for hcp Os view 27150725
Monovacancy formation energy and relaxation volume for hcp Re view 17457850
Monovacancy formation energy and relaxation volume for hcp Ru view 30552139
Monovacancy formation energy and relaxation volume for hcp Sc view 23007511
Monovacancy formation energy and relaxation volume for hcp Tc view 27833850
Monovacancy formation energy and relaxation volume for hcp Ti view 12860103
Monovacancy formation energy and relaxation volume for hcp Tl view 24995485
Monovacancy formation energy and relaxation volume for hcp Y view 6914658
Monovacancy formation energy and relaxation volume for hcp Zn view 33974830
Monovacancy formation energy and relaxation volume for hcp Zr view 16569692


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for bcc Cs view 4704792
Vacancy formation and migration energy for bcc Fr view 5701245
Vacancy formation and migration energy for bcc K view 4368640
Vacancy formation and migration energy for bcc Na view 17125306
Vacancy formation and migration energy for bcc Rb view 4226627
Vacancy formation and migration energy for fcc Ca view 9510370
Vacancy formation and migration energy for fcc Es view 19519077
Vacancy formation and migration energy for fcc Sr view 5116625
Vacancy formation and migration energy for fcc Yb view 3935973
Vacancy formation and migration energy for hcp Cd view 6694901
Vacancy formation and migration energy for hcp He view 26158100
Vacancy formation and migration energy for hcp Mg view 22791582
Vacancy formation and migration energy for hcp Zn view 34618789
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 example test v003 view 2128


CohesiveEnergyVsLatticeConstant__TD_554653289799_002
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Beryllium other view
Cohesive energy versus lattice constant curve for bcc Helium other view
Cohesive energy versus lattice constant curve for diamond Carbon other view
Cohesive energy versus lattice constant curve for diamond Helium other view
Cohesive energy versus lattice constant curve for diamond Nitrogen other view
Cohesive energy versus lattice constant curve for diamond Oxygen other view
Cohesive energy versus lattice constant curve for fcc Boron other view
Cohesive energy versus lattice constant curve for fcc Beryllium other view
Cohesive energy versus lattice constant curve for fcc Helium other view
Cohesive energy versus lattice constant curve for sc Boron other view
Cohesive energy versus lattice constant curve for sc Helium other view

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc B v004 other view
Cohesive energy versus lattice constant curve for bcc C v004 other view
Cohesive energy versus lattice constant curve for bcc F v004 other view
Cohesive energy versus lattice constant curve for bcc N v004 other view
Cohesive energy versus lattice constant curve for bcc Ne v004 other view
Cohesive energy versus lattice constant curve for bcc O v004 other view
Cohesive energy versus lattice constant curve for bcc Se v004 other view
Cohesive energy versus lattice constant curve for diamond F v003 other view
Cohesive energy versus lattice constant curve for diamond Ne v003 other view
Cohesive energy versus lattice constant curve for fcc C v004 other view
Cohesive energy versus lattice constant curve for fcc F v004 other view
Cohesive energy versus lattice constant curve for fcc N v003 other view
Cohesive energy versus lattice constant curve for fcc Ne v003 other view
Cohesive energy versus lattice constant curve for fcc O v003 other view
Cohesive energy versus lattice constant curve for sc C v004 other view
Cohesive energy versus lattice constant curve for sc F v003 other view
Cohesive energy versus lattice constant curve for sc N v003 other view
Cohesive energy versus lattice constant curve for sc Ne v003 other view
Cohesive energy versus lattice constant curve for sc O v003 other view

DislocationCoreEnergyCubic__TD_452950666597_002
Test Error Categories Link to Error page
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 0] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 2] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 3] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 4] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 5] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 6] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 7] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -1] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -2] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 3] v000 other view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, -3] v000 other view
Dislocation core energy for fcc Pb computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0] along line direction [1, -1, 2] v000 other view

ElasticConstantsCubic__TD_011862047401_005

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for diamond Ag at zero temperature v001 other view
Elastic constants for diamond Am at zero temperature v001 other view
Elastic constants for diamond Au at zero temperature v001 other view
Elastic constants for diamond B at zero temperature v001 other view
Elastic constants for diamond Ba at zero temperature v001 other view
Elastic constants for diamond Bk at zero temperature v001 other view
Elastic constants for diamond Br at zero temperature v001 other view
Elastic constants for diamond C at zero temperature v001 other view
Elastic constants for diamond Ca at zero temperature v001 other view
Elastic constants for diamond Cf at zero temperature v001 other view
Elastic constants for diamond Cl at zero temperature v001 other view
Elastic constants for diamond Cm at zero temperature v001 other view
Elastic constants for diamond Cr at zero temperature v001 other view
Elastic constants for diamond Cs at zero temperature v001 other view
Elastic constants for diamond Cu at zero temperature v001 other view
Elastic constants for diamond Dy at zero temperature v001 other view
Elastic constants for diamond Er at zero temperature v001 other view
Elastic constants for diamond Es at zero temperature v001 other view
Elastic constants for diamond Eu at zero temperature v001 other view
Elastic constants for diamond F at zero temperature v001 other view
Elastic constants for diamond Fe at zero temperature v001 other view
Elastic constants for diamond Fr at zero temperature v001 other view
Elastic constants for diamond Gd at zero temperature v001 other view
Elastic constants for diamond Ho at zero temperature v001 other view
Elastic constants for diamond I at zero temperature v001 other view
Elastic constants for diamond In at zero temperature v001 other view
Elastic constants for diamond K at zero temperature v001 other view
Elastic constants for diamond Li at zero temperature v001 other view
Elastic constants for diamond Lr at zero temperature v001 other view
Elastic constants for diamond Lu at zero temperature v001 other view
Elastic constants for diamond Md at zero temperature v001 other view
Elastic constants for diamond Mn at zero temperature v001 other view
Elastic constants for diamond N at zero temperature v001 other view
Elastic constants for diamond Na at zero temperature v001 other view
Elastic constants for diamond Nb at zero temperature v001 other view
Elastic constants for diamond Nd at zero temperature v001 other view
Elastic constants for diamond Ni at zero temperature v001 other view
Elastic constants for diamond Np at zero temperature v001 other view
Elastic constants for diamond O at zero temperature v001 other view
Elastic constants for diamond Os at zero temperature v001 other view
Elastic constants for diamond P at zero temperature v001 other view
Elastic constants for diamond Pa at zero temperature v001 other view
Elastic constants for diamond Pb at zero temperature v001 other view
Elastic constants for diamond Pm at zero temperature v001 other view
Elastic constants for diamond Pr at zero temperature v001 other view
Elastic constants for diamond Pt at zero temperature v001 other view
Elastic constants for diamond Ra at zero temperature v001 other view
Elastic constants for diamond Re at zero temperature v001 other view
Elastic constants for diamond Rh at zero temperature v001 other view
Elastic constants for diamond S at zero temperature v001 other view
Elastic constants for diamond Sb at zero temperature v001 other view
Elastic constants for diamond Sc at zero temperature v001 other view
Elastic constants for diamond Sm at zero temperature v001 other view
Elastic constants for diamond Sn at zero temperature v001 other view
Elastic constants for diamond Ta at zero temperature v001 other view
Elastic constants for diamond Tb at zero temperature v001 other view
Elastic constants for diamond Tc at zero temperature v001 other view
Elastic constants for diamond Te at zero temperature v001 other view
Elastic constants for diamond Th at zero temperature v001 other view
Elastic constants for diamond Tl at zero temperature v001 other view
Elastic constants for diamond Tm at zero temperature v001 other view
Elastic constants for diamond V at zero temperature v001 other view
Elastic constants for diamond W at zero temperature v001 other view
Elastic constants for diamond Y at zero temperature v001 other view

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for AlV in AFLOW crystal prototype A10B_cF176_227_cfg_d v000 other view
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v000 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A17B9_aP52_2_17i_ac8i v000 other view
Equilibrium crystal structure and energy for AlMn in AFLOW crystal prototype A19B4_cP138_200_efh2j2k2l_jk v000 other view
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg v000 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a v000 other view
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype A2B_cF12_225_c_a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A2B_cP72_205_2d_d v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v000 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP12_10_2mo_im v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v000 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v000 other view
Equilibrium crystal structure and energy for PdV in AFLOW crystal prototype A2B_oI6_71_e_a v000 other view
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_oP24_61_2c_c v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v000 other view
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v000 other view
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype A3B2_cI80_206_e_ad v000 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e v000 other view
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j v000 other view
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A5B_mC120_15_e12f_e2f v000 other view
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v000 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i v000 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B4_mC104_8_8a14b_8a4b v000 other view
Equilibrium crystal structure and energy for NaSn in AFLOW crystal prototype A9B4_oC52_63_c4f_2f v000 other view
Equilibrium crystal structure and energy for Nd in AFLOW crystal prototype A_hP4_194_ac v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v000 other view
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_tP12_96_ab v000 other view
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v000 other view
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v000 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v000 other view
Equilibrium crystal structure and energy for AlH in AFLOW crystal prototype AB3_cF64_227_c_f v000 other view
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB3_mC64_9_4a_12a v000 other view
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB_cF8_216_a_c v000 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP24_156_5a4b3c_5a4b3c v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v000 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v000 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP28_186_2a5b_2a5b v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v000 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP44_156_8a8b6c_8a8b6c v000 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
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Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B10C2D5_oP38_18_c_5c_c_a2c v000 other view
Equilibrium crystal structure and energy for HOZn in AFLOW crystal prototype A2B2C_oP20_19_2a_2a_a v000 other view
Equilibrium crystal structure and energy for BO in AFLOW crystal prototype A2B3_hP15_144_2a_3a v001 other view
Equilibrium crystal structure and energy for LaO in AFLOW crystal prototype A2B3_hP5_189_c_g v001 other view
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC10_12_i_ai v001 other view
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC10_5_c_ac v001 other view
Equilibrium crystal structure and energy for CeO in AFLOW crystal prototype A2B3_mC30_12_3i_a4i v001 other view
Equilibrium crystal structure and energy for AlCTi in AFLOW crystal prototype A2B3C5_mC20_12_i_ai_c2i v000 other view
Equilibrium crystal structure and energy for NaOSi in AFLOW crystal prototype A2B3C_oC24_36_b_ab_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_4e_e v000 other view
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i v001 other view
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_mC32_15_f_e2f_c v000 other view
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b v000 other view
Equilibrium crystal structure and energy for ClO in AFLOW crystal prototype A2B7_mC36_15_f_e3f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v001 other view
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_cP12_205_c_a v001 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B_cP12_205_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_hP9_152_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v001 other view
Equilibrium crystal structure and energy for BO in AFLOW crystal prototype A2B_mC12_12_2i_i v001 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_mC18_12_ij_ah v001 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_mC18_5_3c_2ab v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mP12_11_4e_2e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP12_14_2e_e v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP6_14_e_a v001 other view
Equilibrium crystal structure and energy for LiS in AFLOW crystal prototype A2B_oC12_36_2a_a v001 other view
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae v001 other view
Equilibrium crystal structure and energy for FeNb in AFLOW crystal prototype A2B_oC24_63_acg_f v001 other view
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f v001 other view
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A2B_oC48_63_acdfg_2f v001 other view
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oF48_70_h_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 other view
Equilibrium crystal structure and energy for NiV in AFLOW crystal prototype A2B_oI6_71_e_a v001 other view
Equilibrium crystal structure and energy for ClSi in AFLOW crystal prototype A2B_oP12_19_2a_a v000 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_29_2a_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v001 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A2B_oP12_60_d_c v001 other view
Equilibrium crystal structure and energy for HMg in AFLOW crystal prototype A2B_oP12_60_d_c v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_60_d_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_oP6_58_g_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tI24_141_h_c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 other view
Equilibrium crystal structure and energy for HZr in AFLOW crystal prototype A2B_tI6_139_d_a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v001 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 other view
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype A2BC3_oC24_36_b_a_ab v000 other view
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A3B2_mC20_12_3i_2i v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd v001 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP28_159_2c_ab2c v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B4_mP14_14_ae_2e v001 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oI28_74_ace_hi v001 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP28_57_de_cde v001 other view
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype A3B4_oP28_57_de_cde v001 other view
Equilibrium crystal structure and energy for CsILi in AFLOW crystal prototype A3B4C_mP16_11_a2e_2ef_e v000 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B7_mC20_12_ai_d3i v001 other view
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A3B8_aP22_2_be2i_8i v000 other view
Equilibrium crystal structure and energy for ClI in AFLOW crystal prototype A3B_aP8_2_3i_i v001 other view
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype A3B_cP16_198_b_a v001 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A3B_mC16_5_3c_ab v001 other view
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A3B_mP8_11_3e_e v001 other view
Equilibrium crystal structure and energy for CoV in AFLOW crystal prototype A3B_oC48_63_cfgh_cf v001 other view
Equilibrium crystal structure and energy for IRb in AFLOW crystal prototype A3B_oP16_62_3c_c v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c v001 other view
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A3B_oP16_62_cd_c v001 other view
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b v001 other view
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype A3B_tP4_123_ae_c v001 other view
Equilibrium crystal structure and energy for BrCsLi in AFLOW crystal prototype A3BC2_oI12_71_af_b_e v000 other view
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oI12_71_af_b_e v000 other view
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A3BC2_oP24_60_ad_c_d v000 other view
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A3BC2_oP24_60_cd_c_d v000 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A4B_mP20_14_4e_e v001 other view
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype A4B_tP5_123_ace_b v001 other view
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP14_31_a2b_b v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_mC32_15_e2f_cf v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_mP32_13_ef4g_ab2g v001 other view
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg v001 other view
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg v001 other view
Equilibrium crystal structure and energy for ClCsLi in AFLOW crystal prototype A5B3C2_mC20_8_a2b_ab_b v000 other view
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A5B_oP12_28_c2d_c v001 other view
Equilibrium crystal structure and energy for FI in AFLOW crystal prototype A7B_oC32_41_a3b_a v001 other view
Equilibrium crystal structure and energy for HSi in AFLOW crystal prototype A8B_oP18_31_6ab_a v001 other view
Equilibrium crystal structure and energy for FeN in AFLOW crystal prototype A8B_tI18_139_deh_a v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ab4i v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i v001 other view
Equilibrium crystal structure and energy for MgSn in AFLOW crystal prototype A9B5_hR28_146_6b_4a2b v001 other view
Equilibrium crystal structure and energy for Rb in AFLOW crystal prototype A_aP1_2_a v001 other view
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_aP1_2_a v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_aP24_2_12i v001 other view
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_aP4_2_2i v001 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v001 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hP18_143_6d v001 other view
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_hP3_152_a v001 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hP3_152_a v001 other view
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 other view
Equilibrium crystal structure and energy for Hg in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hR1_166_a v001 other view
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR6_148_f v001 other view
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_hR6_148_f v001 other view
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_mC2_12_a v001 other view
Equilibrium crystal structure and energy for Hg in AFLOW crystal prototype A_mC2_12_a v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_mC4_15_e v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC64_15_8f v001 other view
Equilibrium crystal structure and energy for Hg in AFLOW crystal prototype A_mC6_12_ai v001 other view
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_mC8_12_2i v001 other view
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_mC8_15_f v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP28_14_7e v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_mP2_10_m v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g v001 other view
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP36_14_9e v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_mP4_11_2e v001 other view
Equilibrium crystal structure and energy for Se in AFLOW crystal prototype A_mP4_4_2a v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_mP8_14_2e v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 other view
Equilibrium crystal structure and energy for Bi in AFLOW crystal prototype A_oC16_64_df v001 other view
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_oC16_64_df v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oC2_65_a v001 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a v001 other view
Equilibrium crystal structure and energy for Ba in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for Ce in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_oC4_63_c v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC84_20_a10c v001 other view
Equilibrium crystal structure and energy for Sm in AFLOW crystal prototype A_oC8_63_ac v001 other view
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v001 other view
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for Cl in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oC8_64_f v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oF16_69_m v001 other view
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_oF4_69_a v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_oI2_71_a v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_oI2_71_a v001 other view
Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_oI4_74_e v001 other view
Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_oI4_74_e v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_oP2_51_e v001 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_26_2a v001 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_55_g v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oP4_62_c v001 other view
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_oP6_51_ak v001 other view
Equilibrium crystal structure and energy for Na in AFLOW crystal prototype A_oP8_62_2c v001 other view
Equilibrium crystal structure and energy for Br in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for I in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for In in AFLOW crystal prototype A_tI2_139_a v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 other view
Equilibrium crystal structure and energy for Cl in AFLOW crystal prototype A_tP16_138_j v001 other view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for K in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP48_134_2m2n v001 other view
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP50_134_a2m2n v001 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_d_g v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_cP12_205_a_c v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_164_a_d v001 other view
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hP6_194_b_f v001 other view
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype AB2_mC6_12_a_i v001 other view
Equilibrium crystal structure and energy for NiO in AFLOW crystal prototype AB2_mC6_12_a_i v001 other view
Equilibrium crystal structure and energy for HNi in AFLOW crystal prototype AB2_mC6_8_a_2a v001 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_14_e_2e v001 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_oC12_36_a_2a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v001 other view
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g v001 other view
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB2_oP12_59_e_2e v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP12_60_c_d v001 other view
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_oP12_60_c_d v001 other view
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for CaH in AFLOW crystal prototype AB2_oP12_62_c_2c v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for NaO in AFLOW crystal prototype AB2_oP6_58_a_g v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v001 other view
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype AB2_tI24_141_c_h v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP12_92_a_b v001 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tP6_113_a_e v001 other view
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB2C2_mP40_14_2e_4e_4e v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C2_oP20_33_a_2a_2a v000 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_hR24_161_b_2b_b v000 other view
Equilibrium crystal structure and energy for CsFLi in AFLOW crystal prototype AB2C_mC32_15_f_2ef_f v000 other view
Equilibrium crystal structure and energy for BCN in AFLOW crystal prototype AB2C_oP8_17_a_bd_c v000 other view
Equilibrium crystal structure and energy for AuCd in AFLOW crystal prototype AB3_hP24_185_c_ab2c v001 other view
Equilibrium crystal structure and energy for CeCl in AFLOW crystal prototype AB3_hP8_176_c_h v000 other view
Equilibrium crystal structure and energy for ClO in AFLOW crystal prototype AB3_mC32_9_2a_6a v000 other view
Equilibrium crystal structure and energy for BH in AFLOW crystal prototype AB3_mP16_14_e_3e v001 other view
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB3_mP32_14_2e_6e v001 other view
Equilibrium crystal structure and energy for BrF in AFLOW crystal prototype AB3_oC16_36_a_3a v001 other view
Equilibrium crystal structure and energy for CrO in AFLOW crystal prototype AB3_oC32_40_c_3c v001 other view
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh v001 other view
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_tP4_123_a_ce v001 other view
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB3_tP4_123_a_ce v001 other view
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB3_tP4_123_a_ce v001 other view
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB3_tP4_123_a_ce v001 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cI40_204_ab_g_c v000 other view
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_161_a_b_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC120_15_c3ef_9f_3f v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_oP20_62_c_cd_a v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI20_140_b_ah_c v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tI40_139_abc_hn_f v000 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_tP10_127_c_bg_a v000 other view
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB4_mC40_15_ae_4f v001 other view
Equilibrium crystal structure and energy for CsI in AFLOW crystal prototype AB4_mP20_14_e_4e v001 other view
Equilibrium crystal structure and energy for FeP in AFLOW crystal prototype AB4_oC20_20_a_2c v001 other view
Equilibrium crystal structure and energy for BrF in AFLOW crystal prototype AB5_oC24_36_a_3ab v001 other view
Equilibrium crystal structure and energy for NaSn in AFLOW crystal prototype AB5_tP12_113_c_a2e v001 other view
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB5C2_aP32_2_2i_10i_be3i v000 other view
Equilibrium crystal structure and energy for ClHO in AFLOW crystal prototype AB5C2_mP32_14_e_5e_2e v000 other view
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_mP18_7_a_5a_a_2a v000 other view
Equilibrium crystal structure and energy for CuN in AFLOW crystal prototype AB6_oP28_62_c_6c v001 other view
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001 other view
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_hP18_157_ab2c_ab2c v001 other view
Equilibrium crystal structure and energy for AlN in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for BeO in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CdS in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CdSe in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for ILi in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for InP in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for MgO in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for MnO in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for OZn in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for SeZn in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP4_186_b_b v001 other view
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_144_a_a v001 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP6_152_a_b v001 other view
Equilibrium crystal structure and energy for HgS in AFLOW crystal prototype AB_hP6_152_a_b v001 other view
Equilibrium crystal structure and energy for HgTe in AFLOW crystal prototype AB_hP6_152_a_b v001 other view
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_152_a_b v001 other view
Equilibrium crystal structure and energy for HgSe in AFLOW crystal prototype AB_hP6_154_a_b v001 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR12_160_6a_6a v001 other view
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hR2_160_a_a v001 other view
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR2_160_a_a v001 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_hR2_166_a_b v001 other view
Equilibrium crystal structure and energy for NU in AFLOW crystal prototype AB_hR2_166_a_b v001 other view
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_mC16_8_2ab_2ab v001 other view
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_mC16_9_2a_2a v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mC8_15_a_e v001 other view
Equilibrium crystal structure and energy for ClI in AFLOW crystal prototype AB_mP16_14_2e_2e v001 other view
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_mP4_11_e_e v001 other view
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_mP4_11_e_e v001 other view
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_mP4_11_e_e v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mP8_14_ad_e v001 other view
Equilibrium crystal structure and energy for ClF in AFLOW crystal prototype AB_mP8_14_e_e v001 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB_mP8_14_e_e v001 other view
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oC4_65_a_c v001 other view
Equilibrium crystal structure and energy for BrCl in AFLOW crystal prototype AB_oC8_36_a_a v001 other view
Equilibrium crystal structure and energy for MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de v001 other view
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_oI4_44_a_b v001 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB_oP16_61_c_c v001 other view
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_oP2_25_a_b v001 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oP2_25_a_b v001 other view
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB_oP32_53_2i_abegh v001 other view
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oP4_47_i_i v001 other view
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_oP4_51_e_f v001 other view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_tI32_88_cd_f v001 other view
Equilibrium crystal structure and energy for ClH in AFLOW crystal prototype AB_tI4_139_a_b v000 other view
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB_tP2_123_a_d v001 other view
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_36_a_a_2a v000 other view
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oP16_59_e_e_2e v000 other view
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP18_186_3b_3a_3b v000 other view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
Test Error Categories Link to Error page
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v001 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ag v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Au v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pb v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pd v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pt v000 other view
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Rh v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ag v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Au v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pb v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pd v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pt v000 other view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Rh v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ag v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Au v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pb v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pd v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pt v000 other view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Rh v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ag v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Au v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pb v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pd v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pt v000 other view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Rh v000 other view

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_004
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp Fr other view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

LinearThermalExpansionCoeffCubic__TD_522633393614_002
Test Error Categories Link to Error page
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of bcc Li at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of bcc Ta at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of diamond Ge at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of diamond Sn at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Ar at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Ir at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Kr at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Ne at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Pb at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Pd at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Pt at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Rh at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of fcc Xe at 293.15 K under a pressure of 0 MPa v002 other view
Linear thermal expansion coefficient of sc Po at 293.15 K under a pressure of 0 MPa v002 other view

StackingFaultFccCrystal__TD_228501831190_002
Test Error Categories Link to Error page
Stacking and twinning fault energies for fcc Ag v002 other view
Stacking and twinning fault energies for fcc Al v002 other view
Stacking and twinning fault energies for fcc Ar v002 other view
Stacking and twinning fault energies for fcc Au v002 other view
Stacking and twinning fault energies for fcc Cu v002 other view
Stacking and twinning fault energies for fcc Ir v002 other view
Stacking and twinning fault energies for fcc Kr v002 other view
Stacking and twinning fault energies for fcc Ne v002 other view
Stacking and twinning fault energies for fcc Ni v002 other view
Stacking and twinning fault energies for fcc Pb v002 other view
Stacking and twinning fault energies for fcc Pd v002 other view
Stacking and twinning fault energies for fcc Pt v002 other view
Stacking and twinning fault energies for fcc Rh v002 other view
Stacking and twinning fault energies for fcc Rn v002 other view
Stacking and twinning fault energies for fcc User01 v001 other view
Stacking and twinning fault energies for fcc Xe v002 other view

TriclinicPBCEnergyAndForces__TD_892847239811_002
Test Error Categories Link to Error page
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure other view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

VacancyFormationMigration__TD_554849987965_001
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 Mn 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 Tl 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

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