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Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000

Interatomic potential for Bromine (Br), Cesium (Cs), Chlorine (Cl), Fluorine (F), Iodine (I), Lithium (Li), Potassium (K), Rubidium (Rb), Sodium (Na).
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Title
A single sentence description.
LAMMPS EIM potential for the Br-Cl-Cs-F-I-K-Li-Na-Rb system developed by Zhou (2010) v000
Description Unpublished potential developed by Xiaowang Zhou (Sandia) and included with LAMMPS in Sept, 2010. Note that the original file referred to Iodine as "Id". For the KIM version, this has been changed to the more standard "I".

Note that the potential gives slightly different results depending on which elements are read from the parameter file. For example, one can simulate a CsCl crystal by reading in either all 9 elements, or only Cs and Cl. These two alternatives produce a difference in the lattice constant of CsCl at the 10th significant figure, and in the cohesive energy at the 12th significant figure.

For the KIM Simulator Model, all elements are read in for all tests.

More information from the LAMMPS user group (posted by Steve Plimpton, Tue, 31 Aug 2010 18:47:02 -0600):

Xiaowang Zhou (Sandia) has added his
embedded ion method (EIM) potential to LAMMPS.
It's the 5 Sept 10 patch.

This enables modeling of ionic compounds, with
a potential file for 9 elements: Li, Na, K, Rb, Cs, F, Cl, Br, and I.
Systems with any combination of these elements can be modeled.
Species
The supported atomic species.
Br, Cl, Cs, F, I, K, Li, Na, Rb
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Contributor ronmiller
Maintainer ronmiller
Creator
Publication Year 2019
Item Citation

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

[1] Zhou X. 2010.

[2] LAMMPS EIM potential for the Br-Cl-Cs-F-I-K-Li-Na-Rb system developed by Zhou (2010) v000. OpenKIM; 2019. doi:10.25950/b2223d98

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_259779394709_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
DOI 10.25950/b2223d98
https://doi.org/10.25950/b2223d98
https://search.datacite.org/works/10.25950/b2223d98
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type eim
Simulator Potential eim

Verification Check Dashboard

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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
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

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

Species: K
Species: Na
Species: I
Species: Cs
Species: Br
Species: Rb
Species: F
Species: Cl
Species: Li


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: Cl
Species: Br
Species: Cs
Species: Rb
Species: F
Species: I
Species: Li
Species: K
Species: Na


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: F
Species: Cs
Species: I
Species: Br
Species: K
Species: Na
Species: Rb
Species: Li
Species: Cl


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: Cs
Species: F
Species: I
Species: K
Species: Br
Species: Li
Species: Na
Species: Rb
Species: Cl


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: Cs
Species: Li
Species: Cl
Species: K
Species: F
Species: Rb
Species: I
Species: Br
Species: Na


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: I
Species: Rb
Species: Br
Species: Na
Species: K
Species: Cl
Species: F
Species: Cs
Species: Li


Cubic Crystal Basic Properties Table

Species: Br

Species: Cl

Species: Cs

Species: F

Species: I

Species: K

Species: Li

Species: Na

Species: Rb



Tests



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 muliplied 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 Br v003 view 11196
Cohesive energy versus lattice constant curve for bcc Cl v003 view 10940
Cohesive energy versus lattice constant curve for bcc Cs v003 view 11164
Cohesive energy versus lattice constant curve for bcc F v003 view 11420
Cohesive energy versus lattice constant curve for bcc I v003 view 11132
Cohesive energy versus lattice constant curve for bcc K v003 view 11260
Cohesive energy versus lattice constant curve for bcc Li v003 view 10940
Cohesive energy versus lattice constant curve for bcc Na v003 view 11164
Cohesive energy versus lattice constant curve for bcc Rb v003 view 10748
Cohesive energy versus lattice constant curve for diamond Br v003 view 11036
Cohesive energy versus lattice constant curve for diamond Cl v003 view 11196
Cohesive energy versus lattice constant curve for diamond Cs v003 view 11292
Cohesive energy versus lattice constant curve for diamond F v003 view 11420
Cohesive energy versus lattice constant curve for diamond I v003 view 10940
Cohesive energy versus lattice constant curve for diamond K v003 view 11100
Cohesive energy versus lattice constant curve for diamond Li v003 view 10972
Cohesive energy versus lattice constant curve for diamond Na v003 view 11452
Cohesive energy versus lattice constant curve for diamond Rb v003 view 10940
Cohesive energy versus lattice constant curve for fcc Br v003 view 11068
Cohesive energy versus lattice constant curve for fcc Cl v003 view 10748
Cohesive energy versus lattice constant curve for fcc Cs v003 view 11356
Cohesive energy versus lattice constant curve for fcc F v003 view 10812
Cohesive energy versus lattice constant curve for fcc I v003 view 10876
Cohesive energy versus lattice constant curve for fcc K v003 view 10940
Cohesive energy versus lattice constant curve for fcc Li v003 view 10684
Cohesive energy versus lattice constant curve for fcc Na v003 view 11004
Cohesive energy versus lattice constant curve for fcc Rb v003 view 10972
Cohesive energy versus lattice constant curve for sc Br v003 view 11228
Cohesive energy versus lattice constant curve for sc Cl v003 view 10780
Cohesive energy versus lattice constant curve for sc Cs v003 view 10844
Cohesive energy versus lattice constant curve for sc F v003 view 11100
Cohesive energy versus lattice constant curve for sc I v003 view 11228
Cohesive energy versus lattice constant curve for sc K v003 view 10908
Cohesive energy versus lattice constant curve for sc Li v003 view 11100
Cohesive energy versus lattice constant curve for sc Na v003 view 11132
Cohesive energy versus lattice constant curve for sc Rb v003 view 10844


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators:
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 muliplied 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 Br at zero temperature v006 view 10748
Elastic constants for bcc Cl at zero temperature v006 view 9885
Elastic constants for bcc Cs at zero temperature v006 view 10013
Elastic constants for bcc F at zero temperature v006 view 10748
Elastic constants for bcc I at zero temperature v006 view 10141
Elastic constants for bcc K at zero temperature v006 view 10492
Elastic constants for bcc Li at zero temperature v006 view 10204
Elastic constants for bcc Na at zero temperature v006 view 10013
Elastic constants for bcc Rb at zero temperature v006 view 9661
Elastic constants for diamond Br at zero temperature v001 view 97183
Elastic constants for diamond Cl at zero temperature v001 view 42929
Elastic constants for diamond Cs at zero temperature v001 view 54413
Elastic constants for diamond F at zero temperature v001 view 44529
Elastic constants for diamond I at zero temperature v001 view 53486
Elastic constants for diamond K at zero temperature v001 view 43089
Elastic constants for diamond Li at zero temperature v001 view 55789
Elastic constants for diamond Na at zero temperature v001 view 45488
Elastic constants for diamond Rb at zero temperature v001 view 44273
Elastic constants for fcc Br at zero temperature v006 view 18202
Elastic constants for fcc Cl at zero temperature v006 view 17242
Elastic constants for fcc Cs at zero temperature v006 view 17210
Elastic constants for fcc F at zero temperature v006 view 13020
Elastic constants for fcc I at zero temperature v006 view 11804
Elastic constants for fcc K at zero temperature v006 view 14779
Elastic constants for fcc Li at zero temperature v006 view 11548
Elastic constants for fcc Na at zero temperature v006 view 15547
Elastic constants for fcc Rb at zero temperature v006 view 14011
Elastic constants for sc Br at zero temperature v006 view 10077
Elastic constants for sc Cl at zero temperature v006 view 11964
Elastic constants for sc Cs at zero temperature v006 view 9597
Elastic constants for sc F at zero temperature v006 view 18458
Elastic constants for sc I at zero temperature v006 view 13115
Elastic constants for sc K at zero temperature v006 view 10876
Elastic constants for sc Li at zero temperature v006 view 10364
Elastic constants for sc Na at zero temperature v006 view 16282
Elastic constants for sc Rb at zero temperature v006 view 10236


Elastic constants for hexagonal crystals at zero temperature v003

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

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 muliplied 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 Br at zero temperature view 14607
Elastic constants for hcp Cl at zero temperature view 15671
Elastic constants for hcp Cs at zero temperature view 13865
Elastic constants for hcp F at zero temperature view 13704
Elastic constants for hcp K at zero temperature view 14349
Elastic constants for hcp Li at zero temperature view 13736
Elastic constants for hcp Na at zero temperature view 12382
Elastic constants for hcp Rb at zero temperature view 12930


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

Creators:
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 muliplied 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 Br v007 view 16058
Equilibrium zero-temperature lattice constant for bcc Cl v007 view 17082
Equilibrium zero-temperature lattice constant for bcc Cs v007 view 19097
Equilibrium zero-temperature lattice constant for bcc F v007 view 20345
Equilibrium zero-temperature lattice constant for bcc I v007 view 13723
Equilibrium zero-temperature lattice constant for bcc K v007 view 15739
Equilibrium zero-temperature lattice constant for bcc Li v007 view 19545
Equilibrium zero-temperature lattice constant for bcc Na v007 view 17466
Equilibrium zero-temperature lattice constant for bcc Rb v007 view 14523
Equilibrium zero-temperature lattice constant for diamond Br v007 view 22648
Equilibrium zero-temperature lattice constant for diamond Cl v007 view 41746
Equilibrium zero-temperature lattice constant for diamond Cs v007 view 51342
Equilibrium zero-temperature lattice constant for diamond F v007 view 49775
Equilibrium zero-temperature lattice constant for diamond I v007 view 40690
Equilibrium zero-temperature lattice constant for diamond K v007 view 39602
Equilibrium zero-temperature lattice constant for diamond Li v007 view 55341
Equilibrium zero-temperature lattice constant for diamond Na v007 view 42481
Equilibrium zero-temperature lattice constant for diamond Rb v007 view 36212
Equilibrium zero-temperature lattice constant for fcc Br v007 view 35348
Equilibrium zero-temperature lattice constant for fcc Cl v007 view 41586
Equilibrium zero-temperature lattice constant for fcc Cs v007 view 51310
Equilibrium zero-temperature lattice constant for fcc F v007 view 52622
Equilibrium zero-temperature lattice constant for fcc I v007 view 34516
Equilibrium zero-temperature lattice constant for fcc K v007 view 34548
Equilibrium zero-temperature lattice constant for fcc Li v007 view 48879
Equilibrium zero-temperature lattice constant for fcc Na v007 view 42098
Equilibrium zero-temperature lattice constant for fcc Rb v007 view 15579
Equilibrium zero-temperature lattice constant for sc Br v007 view 16890
Equilibrium zero-temperature lattice constant for sc Cl v007 view 17562
Equilibrium zero-temperature lattice constant for sc Cs v007 view 19033
Equilibrium zero-temperature lattice constant for sc F v007 view 21177
Equilibrium zero-temperature lattice constant for sc I v007 view 13691
Equilibrium zero-temperature lattice constant for sc K v007 view 14907
Equilibrium zero-temperature lattice constant for sc Li v007 view 18905
Equilibrium zero-temperature lattice constant for sc Na v007 view 17818
Equilibrium zero-temperature lattice constant for sc Rb v007 view 14011


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 muliplied 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 Br view 139584
Equilibrium lattice constants for hcp Cl view 144098
Equilibrium lattice constants for hcp Cs view 145162
Equilibrium lattice constants for hcp F view 144356
Equilibrium lattice constants for hcp K view 147484
Equilibrium lattice constants for hcp Li view 129234
Equilibrium lattice constants for hcp Na view 140423
Equilibrium lattice constants for hcp Rb view 144582


Linear thermal expansion coefficient of cubic crystal structures v001

Creators:
Contributor: Mwen
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 muliplied 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 K at 293.15 K under a pressure of 0 MPa v001 view 823717


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

Creators:
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 muliplied 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 Cs v004 view 367874
Broken-bond fit of high-symmetry surface energies in bcc K v004 view 139536
Broken-bond fit of high-symmetry surface energies in bcc Li v004 view 177251
Broken-bond fit of high-symmetry surface energies in bcc Na v004 view 141839
Broken-bond fit of high-symmetry surface energies in bcc Rb v004 view 131251


Errors

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_000

LinearThermalExpansionCoeffCubic__TD_522633393614_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



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