EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000
| Title
A single sentence description.
|
EAM potential (clamed quintic spline) for the Pt-Au system developed by Kim (2021) based on Brien et al. (2018) v000 |
|---|---|
| Citations
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| 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.
|
EAM potential by Woo Kyun Kim for the Pt-Au based on the model developed by O'Brien et al. (2018) (EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000). Original Method of O'Brien et al. ---------------------------------- 1. They used Morse, exponential and Rose functions to get the pair, electron density (edens) and embedding (embed) functions. All the parameters are presented in the original paper. 2. For the pair and edens, an internal cutoff radius (ri) is introduced so that a cutoff function is applied between the internal cutoff and the global cutoff radii to have continuous derivatives up to 2nd order. 3. Line 5 of the original parameter file has the following values: 5000 1.000000000000e-02 5000 1.150000000000e-03 5.750000000000, which are nrho, drho, nr, dr, rcut. However, I found that these drho (1.0e-2) and dr (1.15e-3) are not correct so used corrected values of drho = max_rhobar / (nrho-1), 1.0002e-2, and dr = rcut / (nr-1), 1.15023e-3, to generate the pair, edens, and embed curves for comparison with my revised ones. max_rhobar (50) was found from the paper. Woo Kyun Kim Modifications: --------------------------- 1. The most important change is that, between ri and rcut, a 7th-order polynomial cutoff function was used to get a continuous derivatives up to the third order. 2. Two parameters in the paper do not appear correct. Using the function values obtained from the original parameter files, they were recovered as: (1) am for Pt-Au: 2.2672956035 -> 2.26719547780531455623948652850535261 (2) rho0 for Au: 1.3619497798 -> 0.509993746380817964219435709369485414 3. In order to remove the discontinuity issue, the global cutoff radius was increased from 5.75 A to 6.65 A. |
| Species
The supported atomic species.
| Au, Pt |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | https://openkim.org/id/EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 |
| Contributor |
Woo Kyun Kim |
| Maintainer |
Ellad B. Tadmor |
| Developer | Woo Kyun Kim |
| Published on KIM | 2021 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] O’Brien CJ, Barr CM, Price PM, Hattar K, Foiles SM. Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals. Journal of Materials Science. 2018Feb;53(4):2911–27. doi:10.1007/s10853-017-1706-1 — (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] Kim WK. EAM potential (clamed quintic spline) for the Pt-Au system developed by Kim (2021) based on Brien et al. (2018) v000. OpenKIM; 2021. doi:10.25950/4478828f [3] Wen M, Tadmor EB, Elliott RS, Whalen S. EAM Model Driver for tabulated potentials with clamped quintic spline interpolation v003. OpenKIM; 2018. doi:10.25950/e2624a7b [4] 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 [5] 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_463728687265_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_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 |
| DOI |
10.25950/4478828f https://doi.org/10.25950/4478828f https://commons.datacite.org/doi.org/10.25950/4478828f |
| 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_QuinticClampedSpline__MD_532469991695_003 |
| Driver | EAM_QuinticClampedSpline__MD_532469991695_003 |
| KIM API Version | 2.2 |
| Potential Type | eam |
| Forked From | EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 |
| 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 |
| A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| P | 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.
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.
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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: AuSpecies: Pt
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 Au v004 | view | 10660 | |
| Cohesive energy versus lattice constant curve for bcc Pt v004 | view | 7340 | |
| Cohesive energy versus lattice constant curve for diamond Au v004 | view | 9011 | |
| Cohesive energy versus lattice constant curve for diamond Pt v004 | view | 8982 | |
| Cohesive energy versus lattice constant curve for fcc Au v004 | view | 9792 | |
| Cohesive energy versus lattice constant curve for fcc Pt v004 | view | 7430 | |
| Cohesive energy versus lattice constant curve for sc Au v004 | view | 10012 | |
| Cohesive energy versus lattice constant curve for sc Pt v004 | view | 8761 |
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 Au at zero temperature v006 | view | 4138 | |
| Elastic constants for bcc Pt at zero temperature v006 | view | 11846 | |
| Elastic constants for fcc Au at zero temperature v006 | view | 3443 | |
| Elastic constants for fcc Pt at zero temperature v006 | view | 4707 | |
| Elastic constants for sc Au at zero temperature v006 | view | 20406 | |
| Elastic constants for sc Pt at zero temperature v006 | view | 4391 |
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 Au in AFLOW crystal prototype A_cF4_225_a v001 | view | 85326 | |
| Equilibrium crystal structure and energy for Pt in AFLOW crystal prototype A_cF4_225_a v001 | view | 86725 |
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 111 symmetric tilt grain boundary in fcc Au v000 | view | 18546697 | |
| Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Au v000 | view | 64451656 |
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 Au v007 | view | 2559 | |
| Equilibrium zero-temperature lattice constant for bcc Pt v007 | view | 2243 | |
| Equilibrium zero-temperature lattice constant for diamond Au v007 | view | 2306 | |
| Equilibrium zero-temperature lattice constant for diamond Pt v007 | view | 2559 | |
| Equilibrium zero-temperature lattice constant for fcc Au v007 | view | 2274 | |
| Equilibrium zero-temperature lattice constant for fcc Pt v007 | view | 2527 | |
| Equilibrium zero-temperature lattice constant for sc Au v007 | view | 2369 | |
| Equilibrium zero-temperature lattice constant for sc Pt v007 | view | 3001 |
Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium lattice constants for hcp Au v005 | view | 31052 | |
| Equilibrium lattice constants for hcp Pt v005 | view | 21923 |
Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Linear thermal expansion coefficient of fcc Au at 293.15 K under a pressure of 0 MPa v001 | view | 6983380 |
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 fcc Pt at 293.15 K under a pressure of 0 MPa v002 | view | 1474766 |
Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Phonon dispersion relations for fcc Au v004 | view | 65231 | |
| Phonon dispersion relations for fcc Pt v004 | view | 68896 |
Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a
Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Stacking and twinning fault energies for fcc Au v002 | view | 8198198 | |
| Stacking and twinning fault energies for fcc Pt v002 | view | 7713023 |
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 fcc Au v004 | view | 48458 | |
| Broken-bond fit of high-symmetry surface energies in fcc Pt v004 | view | 67032 |
Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea
Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Monovacancy formation energy and relaxation volume for fcc Au | view | 428692 | |
| Monovacancy formation energy and relaxation volume for fcc Pt | view | 493773 |
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 fcc Au | view | 1773665 | |
| Vacancy formation and migration energy for fcc Pt | view | 3049582 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for diamond Au at zero temperature v001 | other | view |
| Elastic constants for diamond Pt at zero temperature v001 | other | view |
ElasticConstantsHexagonal__TD_612503193866_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for hcp Au at zero temperature v004 | other | view |
| Elastic constants for hcp Pt at zero temperature v004 | other | view |
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_004 | other | view |
| EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_QuinticClampedSpline__MD_532469991695_003 appear below.
| EAM_QuinticClampedSpline__MD_532469991695_003.txz | Tar+XZ | Linux and OS X archive |
| EAM_QuinticClampedSpline__MD_532469991695_003.zip | Zip | Windows archive |