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EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000

Interatomic potential for Aluminum (Al), Cobalt (Co), Copper (Cu), Gold (Au), Iron (Fe), Lead (Pb), Magnesium (Mg), Molybdenum (Mo), Nickel (Ni), Palladium (Pd), Platinum (Pt), Silver (Ag), Tantalum (Ta), Titanium (Ti), Tungsten (W), Zirconium (Zr).
Use this Potential

Title
A single sentence description.
EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v000
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 single model containing the entire EAM potential database for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004). The references for the potential database are given below.
Species
The supported atomic species.
Ag, Al, Au, Co, Cu, Fe, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, W, Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.
Content Other Locations NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr/)
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Xiaowang Zhou
R. A. Johnson
Wadley, H. N. G.
Published on KIM 2024
How to Cite

This Model originally published in [1-2] is archived in OpenKIM [3-6].

[1] Zhou XW, Wadley HNG, Johnson RA, Larson DJ, Tabat N, Cerezo A, et al. Atomic scale structure of sputtered metal multilayers. Acta Materialia. 2001;49(19):4005–15. doi:10.1016/S1359-6454(01)00287-7

[2] Zhou XW, Johnson RA, Wadley HNG. Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers. Phys Rev B. 2004;69(14):144113. doi:10.1103/PhysRevB.69.144113 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[3] Zhou X, Johnson RA, Wadley HNG. EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr system developed by Zhou, Johnson, and Wadley (2004) v000. OpenKIM; 2024. doi:10.25950/22649ca8

[4] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36

[5] 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

[6] 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_870117231765_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
DOI 10.25950/22649ca8
https://doi.org/10.25950/22649ca8
https://commons.datacite.org/doi.org/10.25950/22649ca8
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 EAM_Dynamo__MD_120291908751_005
DriverEAM_Dynamo__MD_120291908751_005
KIM API Version2.3
Potential Type eam

(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
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P 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: Pb
Species: Zr
Species: Au
Species: Pt
Species: Fe
Species: Al
Species: Co
Species: Ni
Species: Mo
Species: Ta
Species: W
Species: Ti
Species: Ag
Species: Pd
Species: Mg
Species: Cu


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: Mg
Species: Al
Species: Pt
Species: Fe
Species: Co
Species: Zr
Species: Au
Species: W
Species: Ta
Species: Mo
Species: Pd
Species: Ag
Species: Ti
Species: Pb
Species: Ni
Species: Cu


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: Pb
Species: Pd
Species: Pt
Species: Au
Species: Cu
Species: Ag
Species: Mg
Species: Ni
Species: Mo
Species: Fe
Species: Al
Species: Ta
Species: Zr
Species: W
Species: Co
Species: Ti


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: Pt
Species: Mg
Species: Zr
Species: Fe
Species: Au
Species: Pb
Species: Ti
Species: Ni
Species: Al
Species: Ag
Species: Cu
Species: Pd
Species: W
Species: Co
Species: Mo
Species: Ta


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: Ta
Species: Pd
Species: Co
Species: Ag
Species: Ti
Species: Pb
Species: W
Species: Pt
Species: Fe
Species: Mg
Species: Cu
Species: Ni
Species: Mo
Species: Zr
Species: Al
Species: Au


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

Species: Pd
Species: Ni
Species: Pt
Species: Cu
Species: Au
Species: Al
Species: Ag
Species: Pb


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: Zr
Species: Ti
Species: Fe
Species: Au
Species: Cu
Species: W
Species: Mg
Species: Pt
Species: Al
Species: Ta
Species: Pd
Species: Pb
Species: Ag
Species: Mo
Species: Ni
Species: Co


Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: Co

Species: Cu

Species: Fe

Species: Mg

Species: Mo

Species: Ni

Species: Pb

Species: Pd

Species: Pt

Species: Ta

Species: Ti

Species: W

Species: Zr



Disclaimer From Model Developer

All of the cross interactions are determined through a universal mixing function and not every combination of species has been tested. The database is not suitable for modeling metal compounds.



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 Ag v004 view 46846
Cohesive energy versus lattice constant curve for bcc Al v004 view 66406
Cohesive energy versus lattice constant curve for bcc Au v004 view 62430
Cohesive energy versus lattice constant curve for bcc Co v004 view 51099
Cohesive energy versus lattice constant curve for bcc Cu v004 view 52132
Cohesive energy versus lattice constant curve for bcc Fe v004 view 63682
Cohesive energy versus lattice constant curve for bcc Mg v004 view 68320
Cohesive energy versus lattice constant curve for bcc Mo v004 view 46421
Cohesive energy versus lattice constant curve for bcc Ni v004 view 62798
Cohesive energy versus lattice constant curve for bcc Pb v004 view 69056
Cohesive energy versus lattice constant curve for bcc Pd v004 view 65081
Cohesive energy versus lattice constant curve for bcc Pt v004 view 46785
Cohesive energy versus lattice constant curve for bcc Ta v004 view 51221
Cohesive energy versus lattice constant curve for bcc Ti v004 view 63608
Cohesive energy versus lattice constant curve for bcc W v004 view 60590
Cohesive energy versus lattice constant curve for bcc Zr v004 view 61399
Cohesive energy versus lattice constant curve for diamond Ag v004 view 68393
Cohesive energy versus lattice constant curve for diamond Al v004 view 65449
Cohesive energy versus lattice constant curve for diamond Au v004 view 66406
Cohesive energy versus lattice constant curve for diamond Co v004 view 65890
Cohesive energy versus lattice constant curve for diamond Cu v004 view 52618
Cohesive energy versus lattice constant curve for diamond Fe v004 view 65890
Cohesive energy versus lattice constant curve for diamond Mg v004 view 68688
Cohesive energy versus lattice constant curve for diamond Mo v004 view 67363
Cohesive energy versus lattice constant curve for diamond Ni v004 view 47575
Cohesive energy versus lattice constant curve for diamond Pb v004 view 68762
Cohesive energy versus lattice constant curve for diamond Pd v004 view 66406
Cohesive energy versus lattice constant curve for diamond Pt v004 view 64418
Cohesive energy versus lattice constant curve for diamond Ta v004 view 64786
Cohesive energy versus lattice constant curve for diamond Ti v004 view 48000
Cohesive energy versus lattice constant curve for diamond W v004 view 66332
Cohesive energy versus lattice constant curve for diamond Zr v004 view 53590
Cohesive energy versus lattice constant curve for fcc Ag v004 view 52922
Cohesive energy versus lattice constant curve for fcc Al v004 view 52679
Cohesive energy versus lattice constant curve for fcc Au v004 view 63608
Cohesive energy versus lattice constant curve for fcc Co v004 view 62062
Cohesive energy versus lattice constant curve for fcc Cu v004 view 48183
Cohesive energy versus lattice constant curve for fcc Fe v004 view 54380
Cohesive energy versus lattice constant curve for fcc Mg v004 view 67804
Cohesive energy versus lattice constant curve for fcc Mo v004 view 64197
Cohesive energy versus lattice constant curve for fcc Ni v004 view 47271
Cohesive energy versus lattice constant curve for fcc Pb v004 view 50066
Cohesive energy versus lattice constant curve for fcc Pd v004 view 64418
Cohesive energy versus lattice constant curve for fcc Pt v004 view 48122
Cohesive energy versus lattice constant curve for fcc Ta v004 view 61399
Cohesive energy versus lattice constant curve for fcc Ti v004 view 63903
Cohesive energy versus lattice constant curve for fcc W v004 view 50249
Cohesive energy versus lattice constant curve for fcc Zr v004 view 62504
Cohesive energy versus lattice constant curve for sc Ag v004 view 68173
Cohesive energy versus lattice constant curve for sc Al v004 view 50552
Cohesive energy versus lattice constant curve for sc Au v004 view 64418
Cohesive energy versus lattice constant curve for sc Co v004 view 47636
Cohesive energy versus lattice constant curve for sc Cu v004 view 67216
Cohesive energy versus lattice constant curve for sc Fe v004 view 47454
Cohesive energy versus lattice constant curve for sc Mg v004 view 69130
Cohesive energy versus lattice constant curve for sc Mo v004 view 46481
Cohesive energy versus lattice constant curve for sc Ni v004 view 66774
Cohesive energy versus lattice constant curve for sc Pb v004 view 66111
Cohesive energy versus lattice constant curve for sc Pd v004 view 52618
Cohesive energy versus lattice constant curve for sc Pt v004 view 64050
Cohesive energy versus lattice constant curve for sc Ta v004 view 58823
Cohesive energy versus lattice constant curve for sc Ti v004 view 45327
Cohesive energy versus lattice constant curve for sc W v004 view 46785
Cohesive energy versus lattice constant curve for sc Zr v004 view 62798


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 Ag at zero temperature v006 view 27767
Elastic constants for bcc Al at zero temperature v006 view 26066
Elastic constants for bcc Au at zero temperature v006 view 27524
Elastic constants for bcc Co at zero temperature v006 view 61694
Elastic constants for bcc Cu at zero temperature v006 view 25276
Elastic constants for bcc Fe at zero temperature v006 view 75167
Elastic constants for bcc Mg at zero temperature v006 view 34937
Elastic constants for bcc Mo at zero temperature v006 view 55510
Elastic constants for bcc Ni at zero temperature v006 view 69277
Elastic constants for bcc Pb at zero temperature v006 view 56541
Elastic constants for bcc Pd at zero temperature v006 view 55142
Elastic constants for bcc Pt at zero temperature v006 view 57718
Elastic constants for bcc Ta at zero temperature v006 view 67216
Elastic constants for bcc Ti at zero temperature v006 view 25580
Elastic constants for bcc W at zero temperature v006 view 71486
Elastic constants for bcc Zr at zero temperature v006 view 53375
Elastic constants for diamond Al at zero temperature v001 view 100198
Elastic constants for diamond Fe at zero temperature v001 view 114701
Elastic constants for diamond Mg at zero temperature v001 view 58147
Elastic constants for diamond Mo at zero temperature v001 view 61793
Elastic constants for diamond Pb at zero temperature v001 view 87608
Elastic constants for diamond Pd at zero temperature v001 view 72304
Elastic constants for diamond Pt at zero temperature v001 view 182063
Elastic constants for diamond W at zero temperature v001 view 103437
Elastic constants for fcc Ag at zero temperature v006 view 26734
Elastic constants for fcc Al at zero temperature v006 view 35666
Elastic constants for fcc Au at zero temperature v006 view 70970
Elastic constants for fcc Co at zero temperature v006 view 76713
Elastic constants for fcc Cu at zero temperature v006 view 65449
Elastic constants for fcc Fe at zero temperature v006 view 56172
Elastic constants for fcc Mg at zero temperature v006 view 31109
Elastic constants for fcc Mo at zero temperature v006 view 76124
Elastic constants for fcc Ni at zero temperature v006 view 35909
Elastic constants for fcc Pb at zero temperature v006 view 29286
Elastic constants for fcc Pd at zero temperature v006 view 68762
Elastic constants for fcc Pt at zero temperature v006 view 39251
Elastic constants for fcc Ta at zero temperature v006 view 33600
Elastic constants for fcc Ti at zero temperature v006 view 75976
Elastic constants for fcc W at zero temperature v006 view 29104
Elastic constants for fcc Zr at zero temperature v006 view 63314
Elastic constants for sc Ag at zero temperature v006 view 38279
Elastic constants for sc Al at zero temperature v006 view 64418
Elastic constants for sc Au at zero temperature v006 view 29712
Elastic constants for sc Co at zero temperature v006 view 24304
Elastic constants for sc Cu at zero temperature v006 view 26066
Elastic constants for sc Fe at zero temperature v006 view 67878
Elastic constants for sc Mg at zero temperature v006 view 26552
Elastic constants for sc Mo at zero temperature v006 view 68467
Elastic constants for sc Ni at zero temperature v006 view 65375
Elastic constants for sc Pb at zero temperature v006 view 28132
Elastic constants for sc Pd at zero temperature v006 view 27403
Elastic constants for sc Pt at zero temperature v006 view 63608
Elastic constants for sc Ta at zero temperature v006 view 36213
Elastic constants for sc Ti at zero temperature v006 view 60958
Elastic constants for sc W at zero temperature v006 view 56982
Elastic constants for sc Zr at zero temperature v006 view 77302


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 AuCu in AFLOW crystal prototype AB_oI40_74_5e_5e v001 view 187688


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 CuZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef v002 view 220559
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef v002 view 194007
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v002 view 199961
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah v002 view 214361
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype A16B7C6_cF116_225_2f_ad_e v001 view 2067853
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A21B8_aP29_2_a10i_4i v002 view 161925
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v002 view 2633258
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_2f v002 view 2542558
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A23B6_cF116_225_ad2f_e v002 view 1278788
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 124271
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 132002
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 136640
Equilibrium crystal structure and energy for MgPb in AFLOW crystal prototype A2B_cF12_225_c_a v002 view 93024
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 318114
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 281672
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 294040
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A2B_cF24_227_c_b v002 view 288371
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f v002 view 104615
Equilibrium crystal structure and energy for FeW in AFLOW crystal prototype A2B_hP12_194_ah_f v002 view 91363
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h v002 view 80811
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A2B_oI6_71_e_a v002 view 93327
Equilibrium crystal structure and energy for MgPb in AFLOW crystal prototype A2B_oP12_62_2c_c v002 view 118235
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tI12_140_h_a v002 view 109032
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e v002 view 133695
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e v002 view 274310
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype A2B_tI6_139_e_a v002 view 89670
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A2B_tI6_139_e_a v002 view 74946
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tP3_123_e_a v002 view 58602
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A2BC_oC16_63_f_c_c v001 view 124072
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v002 view 485655
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B13_tP16_123_abc_defr v002 view 169254
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP10_164_abcd_2d v002 view 117351
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d v002 view 73841
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d v002 view 75682
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B2_hP5_164_ad_d v002 view 56081
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d v002 view 53590
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B2_oC20_63_cg_g v002 view 169474
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A3B2_tI10_139_ae_e v002 view 81719
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac v002 view 87798
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej v002 view 94907
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v002 view 92841
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh v002 view 132811
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f v002 view 289886
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002 view 107667
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 95780
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 62583
Equilibrium crystal structure and energy for AuCu in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 78111
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 82308
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 79657
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 61793
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 81236
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 90627
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 62765
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 62279
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 81940
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 86578
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 64406
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 61550
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A3B_cP4_221_c_a v002 view 82013
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype A3B_cP8_223_c_a v002 view 61307
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v002 view 66411
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v002 view 62704
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A3B_hP16_194_gh_ac v002 view 111241
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype A3B_hP8_194_h_c v002 view 107707
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A3B_hP8_194_h_c v002 view 61185
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A3B_oP8_59_ae_b v002 view 101523
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b v002 view 57661
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A3B_tP28_123_aeg2h3i_c2gh v002 view 220052
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype A3B_tP4_123_ae_c v002 view 47818
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g v002 view 2620154
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype A4B3_hR14_148_abf_f v002 view 313771
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A4B3_tI14_139_2e_ae v002 view 77964
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi v002 view 468594
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype A4B_oP20_62_4c_c v002 view 123903
Equilibrium crystal structure and energy for NiW in AFLOW crystal prototype A4B_tI10_87_h_a v002 view 64406
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype A4B_tP20_84_afjk_j v002 view 111535
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A5B11_tP16_123_aef_bcdr v002 view 105722
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch v002 view 345354
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A5B3_oI32_72_afj_bj v002 view 149773
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype A5B3_tP8_123_agh_bh v002 view 140542
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A5B6C2_cP39_200_bfi_ek_g v001 view 307955
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype A5B_cF24_216_ae_c v002 view 123707
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c v002 view 171609
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v002 view 990858
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A6B_oC28_63_efg_c v002 view 255905
Equilibrium crystal structure and energy for AlCuFe in AFLOW crystal prototype A7B2C_tP40_128_egi_h_e v001 view 291758
Equilibrium crystal structure and energy for FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c v002 view 87130
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A7B9_cP16_221_acd_bg v002 view 88467
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce v002 view 296028
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype A8B_tI18_139_hi_a v002 view 84075
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e v002 view 198775
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002 view 69509
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_cF4_225_a v002 view 91805
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002 view 169622
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002 view 67565
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v002 view 64709
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002 view 97474
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cF4_225_a v002 view 99240
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v002 view 99682
Equilibrium crystal structure and energy for Pt in AFLOW crystal prototype A_cF4_225_a v002 view 93204
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v002 view 74917
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v002 view 76254
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_a v002 view 98651
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cF4_225_a v002 view 97842
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002 view 67444
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002 view 90774
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v002 view 67322
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cI2_229_a v002 view 59302
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002 view 63433
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_cI2_229_a v002 view 69996
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v002 view 63130
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v002 view 88124
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v002 view 92835
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cI2_229_a v002 view 52011
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cP8_223_ac v002 view 69266
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a v002 view 56932
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v002 view 63798
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002 view 62340
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v002 view 84148
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002 view 84369
Equilibrium crystal structure and energy for Pb in AFLOW crystal prototype A_hP2_194_c v002 view 79952
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v002 view 84811
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_hP2_194_c v002 view 85768
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v002 view 54623
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP4_194_ac v002 view 88197
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v002 view 236911
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v002 view 85186
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002 view 98674
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v002 view 121763
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v002 view 55778
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB15_cP16_221_a_bcdg v002 view 89682
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc v002 view 93327
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB2_cF24_227_a_d v002 view 291611
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB2_cF24_227_a_d v002 view 244377
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v002 view 280862
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002 view 689383
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002 view 946318
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf v002 view 638284
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002 view 612339
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf v002 view 873802
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype AB2_oF48_70_e_ef v002 view 2742732
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB2_oI6_71_a_e v002 view 90332
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c v002 view 79960
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c v002 view 76983
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB2_oP24_51_afj_cf2ij v002 view 229254
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype AB2_tI12_140_a_h v002 view 62522
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 87167
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 56081
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 51950
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 50552
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB2_tI6_139_a_e v002 view 61915
Equilibrium crystal structure and energy for AlCoFe in AFLOW crystal prototype AB2C_cF16_225_a_c_b v001 view 110284
Equilibrium crystal structure and energy for AlFeNi in AFLOW crystal prototype AB2C_cF16_225_a_c_b v001 view 86644
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype AB2C_cF16_225_a_c_b v001 view 89439
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 147462
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 143707
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 150407
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 88041
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002 view 144959
Equilibrium crystal structure and energy for AgPt in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 61793
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 92467
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 90848
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 95412
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 96148
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 95559
Equilibrium crystal structure and energy for AuPd in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 96369
Equilibrium crystal structure and energy for CoPt in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 97253
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 64952
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 64649
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 95780
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB3_cP4_221_a_c v002 view 94161
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB3_cP8_223_a_c v002 view 68780
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB3_cP8_223_a_c v002 view 84737
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_hP8_194_c_h v002 view 75535
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v002 view 58451
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz v002 view 149409
Equilibrium crystal structure and energy for MoNi in AFLOW crystal prototype AB3_oP8_59_a_be v002 view 64588
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v002 view 51099
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB3_tP4_123_a_ce v002 view 57498
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB3_tP4_123_a_ce v002 view 53469
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab v002 view 94300
Equilibrium crystal structure and energy for MoNi in AFLOW crystal prototype AB4_tI10_87_a_h v002 view 70602
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c v002 view 119454
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB7_cF32_225_a_bd v002 view 304274
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB7_cI16_229_a_bc v002 view 91808
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_cP2_221_a_b v002 view 92615
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB_cP2_221_a_b v002 view 96122
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB_cP2_221_a_b v002 view 97884
Equilibrium crystal structure and energy for AlNi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 101744
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP2_221_a_b v002 view 76861
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP2_221_a_b v002 view 78927
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB_cP2_221_a_b v002 view 100860
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 73520
Equilibrium crystal structure and energy for CoTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 101228
Equilibrium crystal structure and energy for CuPd in AFLOW crystal prototype AB_cP2_221_a_b v002 view 98578
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 99682
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_cP2_221_a_b v002 view 100345
Equilibrium crystal structure and energy for FeTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 71515
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 70239
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 76254
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB_cP2_221_a_b v002 view 77408
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_cP8_198_a_a v002 view 111616
Equilibrium crystal structure and energy for AlPt in AFLOW crystal prototype AB_cP8_198_a_a v002 view 137670
Equilibrium crystal structure and energy for AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f v002 view 649995
Equilibrium crystal structure and energy for CuPt in AFLOW crystal prototype AB_hR2_166_a_b v002 view 51160
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i v002 view 126685
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e v002 view 74492
Equilibrium crystal structure and energy for CuZr in AFLOW crystal prototype AB_oC8_63_c_c v002 view 54016
Equilibrium crystal structure and energy for NiTi in AFLOW crystal prototype AB_oC8_63_c_c v002 view 56628
Equilibrium crystal structure and energy for NiZr in AFLOW crystal prototype AB_oC8_63_c_c v002 view 90259
Equilibrium crystal structure and energy for MoPt in AFLOW crystal prototype AB_oP4_51_e_f v002 view 61246
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_oP4_51_e_f v002 view 70676
Equilibrium crystal structure and energy for PtTi in AFLOW crystal prototype AB_oP4_51_e_f v002 view 72973
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB_tP2_123_a_d v002 view 107854
Equilibrium crystal structure and energy for CoPt in AFLOW crystal prototype AB_tP2_123_a_d v002 view 86062
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v002 view 61694
Equilibrium crystal structure and energy for FePd in AFLOW crystal prototype AB_tP2_123_a_d v002 view 59059
Equilibrium crystal structure and energy for FePt in AFLOW crystal prototype AB_tP2_123_a_d v002 view 108885
Equilibrium crystal structure and energy for NiPt in AFLOW crystal prototype AB_tP2_123_a_d v002 view 60152
Equilibrium crystal structure and energy for PdTi in AFLOW crystal prototype AB_tP2_123_a_d v002 view 70308
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_tP4_123_g_g v002 view 62947
Equilibrium crystal structure and energy for AgZr in AFLOW crystal prototype AB_tP4_129_c_c v002 view 84369
Equilibrium crystal structure and energy for CuTi in AFLOW crystal prototype AB_tP4_129_c_c v002 view 86136
Equilibrium crystal structure and energy for AlNiTi in AFLOW crystal prototype ABC2_cF16_216_a_c_bd v001 view 132075
Equilibrium crystal structure and energy for AlCuPt in AFLOW crystal prototype ABC2_tP4_123_a_c_e v001 view 66532


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001 view 11830741
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v001 view 9909687
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 view 35648224
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v001 view 28924685
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 view 18391211
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v001 view 12158198
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 view 60993561
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v001 view 54059607
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ag v000 view 16779805
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003 view 13092504
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Au v000 view 15351126
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001 view 21294509
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 view 34308438
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001 view 17900990
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pb v000 view 9007731
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pd v000 view 15207013
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pt v000 view 13869138
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ag v000 view 47961696
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 43942530
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Au v000 view 44458457
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001 view 67089994
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001 view 198665088
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001 view 66963734
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pb v000 view 28859663
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pd v000 view 51193703
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pt v000 view 44139710
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ag v000 view 25620183
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 23476694
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Au v000 view 23654840
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001 view 40118903
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 view 170101417
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001 view 39143357
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pb v000 view 14802169
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pd v000 view 32469659
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pt v000 view 22718954
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ag v000 view 99127574
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 71513062
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Au v000 view 75328729
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001 view 107840554
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001 view 524206900
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001 view 111237646
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pb v000 view 54241965
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pd v000 view 105610227
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pt v000 view 90295838


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 Ag v007 view 38340
Equilibrium zero-temperature lattice constant for bcc Al v007 view 44982
Equilibrium zero-temperature lattice constant for bcc Au v007 view 36881
Equilibrium zero-temperature lattice constant for bcc Co v007 view 76933
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 64933
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 62887
Equilibrium zero-temperature lattice constant for bcc Mg v007 view 31231
Equilibrium zero-temperature lattice constant for bcc Mo v007 view 43869
Equilibrium zero-temperature lattice constant for bcc Ni v007 view 51038
Equilibrium zero-temperature lattice constant for bcc Pb v007 view 39019
Equilibrium zero-temperature lattice constant for bcc Pd v007 view 58602
Equilibrium zero-temperature lattice constant for bcc Pt v007 view 63019
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 46967
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 31717
Equilibrium zero-temperature lattice constant for bcc W v007 view 57661
Equilibrium zero-temperature lattice constant for bcc Zr v007 view 26370
Equilibrium zero-temperature lattice constant for diamond Ag v007 view 36821
Equilibrium zero-temperature lattice constant for diamond Al v007 view 48365
Equilibrium zero-temperature lattice constant for diamond Au v007 view 45692
Equilibrium zero-temperature lattice constant for diamond Co v007 view 55289
Equilibrium zero-temperature lattice constant for diamond Cu v007