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Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001

Interatomic potential for Hydrogen (H), Iron (Fe), Oxygen (O).
Use this Potential

Title
A single sentence description.
LAMMPS ReaxFF potential for Fe-H-O systems developed by Aryanpour, van Duin, and Kubicki (2010) v001
Description LAMMPS ReaxFF potential for Fe-H-O systems ('pair_style reax/c' with potential file ffield.reax.Fe_O_C_H and additional control and charge equilibration information). The initial force field parameters for the Fe-Fe parameters were taken from an earlier force field development project on bulk-iron metal, based on DFT-calculations on antiferromagnetic BCC and FCC. The DFT data can be found in Ref 31 of the above-mentioned manuscript. The O/H parameters were taken from the ReaxFF bulk water description. The Fe/Fe and O/H parameters were kept fixed to these initial values, whereas the Fe/O parameters were reoptimized against the quantum mechanical results presented in the above-mentioned manuscript.
Species
The supported atomic species.
Fe, H, O
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 29-Feb-2019
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Developer Masoud Aryanpour
Adri C. T. van Duin
James Kubicki
Published on KIM 2020
How to Cite

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

[1] Aryanpour M, Duin ACT van, Kubicki JD. Development of a Reactive Force Field for Iron–Oxyhydroxide Systems. Journal of Physical Chemistry A. 2010;114(21):6298–307. doi:10.1021/jp101332k — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Aryanpour M, Duin ACT van, Kubicki J. LAMMPS ReaxFF potential for Fe-H-O systems developed by Aryanpour, van Duin, and Kubicki (2010) v001. OpenKIM; 2020. doi:10.25950/9d8caa79

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

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

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

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_222964216001_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
DOI 10.25950/9d8caa79
https://doi.org/10.25950/9d8caa79
https://commons.datacite.org/doi.org/10.25950/9d8caa79
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c
Run Compatibility portable-models
Previous Version Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000

(Click here to learn more about Verification Checks)

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


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: O
Species: H
Species: Fe


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: Fe
Species: O


Diamond Lattice Constant

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

Species: Fe
Species: O
Species: H


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: H
Species: O
Species: Fe


FCC Lattice Constant

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

Species: O
Species: H
Species: Fe


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: O
Species: H


Cubic Crystal Basic Properties Table

Species: Fe

Species: H

Species: O





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 Fe v004 view 33276
Cohesive energy versus lattice constant curve for bcc O v003 view 1822
Cohesive energy versus lattice constant curve for diamond Fe v004 view 47117
Cohesive energy versus lattice constant curve for diamond O v004 view 27540
Cohesive energy versus lattice constant curve for fcc Fe v004 view 25989
Cohesive energy versus lattice constant curve for fcc O v004 view 51534
Cohesive energy versus lattice constant curve for sc O v004 view 3902


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 Fe at zero temperature v006 view 26309
Elastic constants for bcc H at zero temperature v006 view 17102
Elastic constants for bcc O at zero temperature v006 view 5211
Elastic constants for diamond Fe at zero temperature v001 view 145770
Elastic constants for diamond H at zero temperature v001 view 340097
Elastic constants for diamond O at zero temperature v001 view 717244
Elastic constants for fcc Fe at zero temperature v006 view 35387
Elastic constants for fcc H at zero temperature v006 view 79949
Elastic constants for fcc O at zero temperature v006 view 65916
Elastic constants for sc H at zero temperature v006 view 15632
Elastic constants for sc O at zero temperature v006 view 3676


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 FeO in AFLOW crystal prototype A2B3_cI80_206_ad_e v002 view 1121829
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_hR10_167_c_e v002 view 542362
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v002 view 88710
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP20_60_d_cd v002 view 11326735
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a v002 view 47731041
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v002 view 356470
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v002 view 1353734
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v002 view 2418213
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v002 view 363831
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v002 view 309648
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_216_abe_2e v002 view 286237
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e v002 view 645575
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_hR14_166_acd_ch v002 view 129054
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oC28_63_cf_acf v002 view 510264
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oI28_74_ace_hi v002 view 436201
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP28_57_de_cde v002 view 8391989
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e v002 view 712941
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A4B5_oC36_63_acf_c2f v002 view 178270
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype A5BC8_hP28_186_2bc_a_ab2c v001 view 117449
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002 view 89256
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002 view 76271
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002 view 48122
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002 view 59706
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002 view 57114
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002 view 62461
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002 view 675394
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002 view 211585
Equilibrium crystal structure and energy for FeH in AFLOW crystal prototype AB3_cP8_223_a_c v002 view 162849
Equilibrium crystal structure and energy for FeH in AFLOW crystal prototype AB_cF8_225_a_b v002 view 115216
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_cF8_225_a_b v002 view 101964
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v002 view 535957
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_63_c_a_2c v001 view 129867
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_63_c_c_2c v001 view 152394
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oP16_59_e_e_2e v001 view 231678
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_tI32_87_h_h_2h v001 view 351832


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

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 v000 view 102476612
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 view 225122898
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 136556247
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 433857563
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 view 964940358


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 Fe v007 view 9814
Equilibrium zero-temperature lattice constant for bcc H v007 view 7512
Equilibrium zero-temperature lattice constant for bcc O v007 view 3932
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 54216
Equilibrium zero-temperature lattice constant for diamond H v007 view 26724
Equilibrium zero-temperature lattice constant for diamond O v007 view 29186
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 15920
Equilibrium zero-temperature lattice constant for fcc H v007 view 26021
Equilibrium zero-temperature lattice constant for fcc O v007 view 24583
Equilibrium zero-temperature lattice constant for sc H v007 view 6074
Equilibrium zero-temperature lattice constant for sc O v007 view 2909


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 Fe at 293.15 K under a pressure of 0 MPa v002 view 10626162


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 Fe v004 view 572273


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 Fe view 8435658
Vacancy formation and migration energy for sc O view 8158035


CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v002 other view
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype A3B4_mP28_10_acehmno_2m2n2o v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002 other view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v002 other view
Equilibrium crystal structure and energy for FeO in AFLOW crystal prototype AB_hR2_166_a_b v002 other view
Equilibrium crystal structure and energy for FeHO in AFLOW crystal prototype ABC2_oC16_36_a_a_2a v001 other view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for sc Fe v007 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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



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