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README.md
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README.md
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Library Created for the Materials Simulations Laboratory, University of South Florida
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Otho Ulrich, coder
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Structure:
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msl/scripts -- contains BASH scripts that comprise the functionality of the library
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msl/bin -- contains binary files to be called by scripts
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msl/code -- ontains source code for some binaries
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msl/materials -- contains structure inputs from other students
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msl/potentials -- contains potential files used by LAMMPS
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msl/notes -- notes taken throughout the project
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Maintaining these directories as provided is important for most of the scripts
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to work properly.
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# Available Scripts
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The usage of each script and an in-depth explanation is available at the
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beginning of each file. To see the usage of a script, type
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head <name of script>
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Or open the file in a text editor, where you can view the in-depth explanation.
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# Programs
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Two primary programs exist
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[1]
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msl/scripts/populate_units_from_bicrystal_samples.sh
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This program takes structures such as those generated by Kien, applies
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periodic boundary conditions and relaxes the samples and boxes, thus creating
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unit cells for the defective graphene lattice. Read the script file itself for
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more info. The scripts used by this program are
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msl/scripts/bicrystal/stage1.sh
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msl/scripts/bicrystal/stage2.sh
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msl/scripts/bicrystal/stage3.sh
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These scripts in turn use some scripts from
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msl/analysis/
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and maybe a few others.
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[2]
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msl/scripts/conduct_biaxial_stress_test_on_unit_bicrystals.sh
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This script is meant to take the bicrystal units from the previous script,
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then conduct the hydrostatic biaxial strain on those samples, and produce
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the stress-strain curves using a number of scripts under the directories
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msl/strain
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msl/analysis
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However, the coordinate transformations -- both those written by me and those
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developed by Dr. Oleynik -- have yet to work properly. In other words, this
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program is still under development. Fix it if you can!
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# Submission Scripts
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There are submissions scripts in msl/scripts/circe and msl/scripts/cluster.
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These are mainly for internal use by other scripts, specifically scripts
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that make submissions to these systems.
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msl/scripts/run contain scripts that are closely related to cluster submissions.
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These scripts either make submissions or are called within submissions, depending
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on the needs of the program.
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# LAMMPS scripts
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There are a number of LAMMPS input script templates in msl/scripts/lammps.
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These are often called "<something>.in" by other students in the MSL. I used
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the extension .lmp for clarity, instead. These templates are used by other
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scripts that submit LAMMPS runs.
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msl/scripts/manip contains scripts for manipulating LAMMPS atomic data input
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files.
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# Other Scripts
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Several scripts exist to convert file types, under msl/scripts/conv
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I believe these are pretty self-explanatory.
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There are BASH function libraries under /msl/scripts/func. These exist to
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perform operations on different types of files, mostly parsing information.
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They are well-commented and will hopefully be of use to anyone writing
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programs to manipulate the files in question.
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There is a JMOL script under msl/scripts/jmol for creating an animation in JMOL.
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msl/scripts/util contains utility scripts, such as updating the script library on
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the cluster, or cleaning directories of temporary files.
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msl/scripts/xmgrace contains batch scripts that can be used by xmgrace to produce
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pre-defined graphs.
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13
abstract
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abstract
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2. Abstract
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Molecular Dynamics of Bicrystalline Graphene to Determine Fracture Strength
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Otho Ulrich1, Joseph Gonzalez2, Kien Cong Nguyen2, Ivan Oleynik2
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In its pristine form, graphene is one of the strongest materials measured, and possesses a wide range of technologically appealing characteristics. Several recent experiments have explored the mechanical properties of graphene which contains grains, which seem to show contradictory results. To explore the atomic structure of grain boundaries in graphene, we employ a complex of computational approaches. Unit cells of the crystal structure of graphene bicrystals with grain misorientations of differing angles are generated by applying a conjugate gradient method with periodic boundary conditions using the SEDREBO potential for carbon-carbon interaction. Structures are classified by formation energy and atomic coordination, and identification of physically viable samples is achieved using these statistics. The defective regions constituting the grain boundaries are defined using the atomic energy distribution. Formation energies of any viable structures are normalized according to cell height and compared by indexing misorientation angles. Lack of a functional relationship between misorientation angle and formation energy indicates a greater complexity in the mechanisms of the grain boundaries.
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n its pristine form, graphene is one of the strongest materials measured, and possesses a wide range of technologically appealing characteristics. Several recent experiments have explored the mechanical properties of graphene which contains grains, which seem to show contradictory results. In this work, we utilize classical molecular dynamics to investigate the response of bicrystalline graphene subjected to uniaxial and biaxial stress. Atomic-scale modeling of the material elucidate trends in the strength of the material as a function of misorientation angle and provide clues into the mechanism responsible for the strengthening of the grain boundaries. We also show the validity of the results is highly dependent on the potential chosen to describe the carbon-carbon interactions. This is achieved by comparing the three most commonly used potentials with our own potential developed previously.
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23
aps_submission
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Scheduling Confirmation
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The abstract you submitted (Abstract Log Number MAR15-2014-004980):
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Atomic Structure of Grain Boundaries in Graphene
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has been accepted and scheduled for:
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Session D4: Undergraduate Research/Society of Physics Students II.
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Your session is on Monday, March 2, 2015 at 2:30pm in Room: Mayor Cockrell Room 004.
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Your abstract will be presented from 4:06pm to 4:18pm.
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Questions
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If you have any comments/questions regarding the scheduling of your abstract, PLEASE
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NOTIFY the APS Meetings Department via e-mail at abs-help@aps.org NO LATER THAN FRIDAY,
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JANUARY 16, 2015, BY 5:00 PM EST. If you are requesting a session change, please make
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sure you look at the online program and give us several possible alternate sessions you
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think would be appropriate for your abstract. REQUESTS FOR CHANGES WILL NOT BE ACCEPTED
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AFTER THIS DATE. All comments must be sent to abs-help@aps.org
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Do you plan to attend the meeting?
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Presentation
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These papers provide experimental results, quantitative and qualitative, which we can use as a reference as we develop and test our theory.
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As presented by Rasool et al, theoretical results a la Grantab et al and Wei et al -- both DFT and MD -- have predicted that grain boundaries can retain mechanical strengths comparable to single-crystal graphene. This is something we'd like to investigate. Rasool et al investigated this claim experimentally.
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(Slide 1)
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They used TEM and SAED (selected area electron diffraction) to identify suitable graphene samples. Bicrystalline samples -- which are of great import to us -- were chosen such that the graphene grain boundary separating the two crystal regions is within 200 nm of the center of the membrane. TEM was used to determine grain orientations and distributions. A typical bicrystalline sample was approximately circular with a diameter of 900 nm (from supplemental information).
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(Slide 2)
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Rasool et all used diamond-tipped AFM to conduct mechanical tests (115 nm radius, or ~.256 size of the entire grain ). They were primarily interested in fracture strength measurements, both of single-crystal and bi-crystal membranes. For bi-crystalline grain boundaries, tests were performed for each grain orientation with all three bicrystal combinations: AC, ZZ, and AC-ZZ. Provided these findings are correct, we hope that our theory will produce the same results.
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(Slide 3)
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Finaly, Rasool et al used TEM to obtain the strain distribution and bond lengths near a 30-degree bicrystalline grain boundary. At the instruction of Dr. Oleynik, I am constructing a computer program which will produce maps with this same information based on our theory -- this should also match.
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It should be noted that the findings of Rasool et al are consistent with the idea that polycrystalline graphene may possess an intrinsic strength great enough for industrial purposes because their findings indicate bicrystalline graphene, with large boundary orientations, can have a failure stress as high as 92% of its single-grain counterpart.
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Lee et all were also interested in fracture strength.
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(Slide 4)
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The small grain samples were continuous films, with grain sizes ranging from 1-5 um, with well-defined "stitched" grain boundaries.
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Mechanical tests were performed using AFM with a diamond tip introduced to single-grain areas of the membrane. The results in figure G were obtained by indenting a SG sample with a tip with radius 26 nm.
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(Slide 5)
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Lee et al were interested in a statistical treatment for the elastic stiffness and strength of these samples. They performed the same experiment as previously described, but with a 38 nm-radius diamond tip, and on both SG and LG samples. Fracture strength (or load as called by Lee et al) was measured, and elastic stiffness derived from these results.
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(Slide 6)
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Lee et al performed a similar experiment, this time indenting over grain boundaries, to produce another indentation depth/load relationship. Overall, they found fracture strength when pressing on grain boundaries to be reduced by 20-40%.
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(supplementary sheet, page 20)
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Lee et al also provide a theoretical result. They have calculated, based ultimately on density functional theory, the true equibiaxial stress-strain relationship. The value for a SG membrane was tested with AFM, and the result was found to agree.
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Ultimately, Lee et al concluded that polycrystalline graphene membranes maintain a significant amount of their intrinsic strength when compared with pristine graphene, further supporting the over-arching goal. In fact, Lee et all claim LG graphene has an equivalent breaking strength to pristine graphene given an identical fracture load.
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fracture toughness
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An intrinsic property is a property of a system or of a material itself or within. It is independent of how much of the material is present and is independent of the form of the material, e.g., one large piece or a collection of small particles. Intrinsic properties are dependent mainly on the chemical composition or structure of the material.
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LAMMPS (9 Sep 2013)
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Reading data file ...
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orthogonal box = (-30 -25 -1) to (30 25 1)
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||||
1 by 1 by 1 MPI processor grid
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||||
872 atoms
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Setting up minimization ...
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||||
Memory usage per processor = 13.3168 Mbytes
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||||
Step Temp PotEng TotEng KinEng E_pair Press p2
|
||||
0 0.0000000000 -4748.1439688615 -4748.1439688615 0.0000000000 -4748.1439688615 480591.4452201009 -480591.4452201016
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||||
1 0.0000000000 -5388.4896623309 -5388.4896623309 0.0000000000 -5388.4896623309 378858.1143554522 -378858.1143554541
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||||
2 0.0000000000 -5752.3999407032 -5752.3999407032 0.0000000000 -5752.3999407032 310551.8168749784 -310551.8168749780
|
||||
3 0.0000000000 -6020.7343645203 -6020.7343645203 0.0000000000 -6020.7343645203 247517.6527030319 -247517.6527030318
|
||||
4 0.0000000000 -6200.8980276661 -6200.8980276661 0.0000000000 -6200.8980276661 193696.3920571935 -193696.3920571933
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||||
5 0.0000000000 -6293.3316338801 -6293.3316338801 0.0000000000 -6293.3316338801 160640.2156981540 -160640.2156981540
|
||||
6 0.0000000000 -6352.1072594767 -6352.1072594767 0.0000000000 -6352.1072594767 137340.4957261242 -137340.4957261240
|
||||
7 0.0000000000 -6395.6463361060 -6395.6463361060 0.0000000000 -6395.6463361060 117775.2254427197 -117775.2254427198
|
||||
8 0.0000000000 -6420.7402760116 -6420.7402760116 0.0000000000 -6420.7402760116 115622.4022236127 -115622.4022236129
|
||||
9 0.0000000000 -6438.5519969458 -6438.5519969458 0.0000000000 -6438.5519969458 107450.5779998366 -107450.5779998368
|
||||
10 0.0000000000 -6453.1980396329 -6453.1980396329 0.0000000000 -6453.1980396329 100237.6925724519 -100237.6925724519
|
||||
11 0.0000000000 -6468.3219581630 -6468.3219581630 0.0000000000 -6468.3219581630 92091.2737054703 -92091.2737054702
|
||||
12 0.0000000000 -6476.9075434595 -6476.9075434595 0.0000000000 -6476.9075434595 87897.3576527619 -87897.3576527620
|
||||
13 0.0000000000 -6485.0125619810 -6485.0125619810 0.0000000000 -6485.0125619810 83980.3225648887 -83980.3225648887
|
||||
14 0.0000000000 -6491.1916409833 -6491.1916409833 0.0000000000 -6491.1916409833 81119.0990119785 -81119.0990119784
|
||||
15 0.0000000000 -6496.4711284640 -6496.4711284640 0.0000000000 -6496.4711284640 78607.1011964690 -78607.1011964689
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||||
16 0.0000000000 -6499.0896117186 -6499.0896117186 0.0000000000 -6499.0896117186 77205.6973383245 -77205.6973383246
|
||||
17 0.0000000000 -6501.3081859877 -6501.3081859877 0.0000000000 -6501.3081859877 76053.3000451549 -76053.3000451550
|
||||
18 0.0000000000 -6503.5277237165 -6503.5277237165 0.0000000000 -6503.5277237165 74939.6027381203 -74939.6027381203
|
||||
19 0.0000000000 -6504.5877100824 -6504.5877100824 0.0000000000 -6504.5877100824 74418.3819863133 -74418.3819863133
|
||||
20 0.0000000000 -6505.9110773216 -6505.9110773216 0.0000000000 -6505.9110773216 73872.2668413452 -73872.2668413451
|
||||
21 0.0000000000 -6508.0180365411 -6508.0180365411 0.0000000000 -6508.0180365411 71787.8061648656 -71787.8061648655
|
||||
22 0.0000000000 -6509.6232977322 -6509.6232977322 0.0000000000 -6509.6232977322 70030.7797611488 -70030.7797611489
|
||||
23 0.0000000000 -6511.4482411976 -6511.4482411976 0.0000000000 -6511.4482411976 68006.1218747143 -68006.1218747143
|
||||
24 0.0000000000 -6512.5428725638 -6512.5428725638 0.0000000000 -6512.5428725638 66528.6594786279 -66528.6594786279
|
||||
25 0.0000000000 -6513.1082857004 -6513.1082857004 0.0000000000 -6513.1082857004 66108.1915782309 -66108.1915782310
|
||||
26 0.0000000000 -6513.6616016556 -6513.6616016556 0.0000000000 -6513.6616016556 65657.6788861870 -65657.6788861869
|
||||
27 0.0000000000 -6514.1674523718 -6514.1674523718 0.0000000000 -6514.1674523718 64966.3702400120 -64966.3702400121
|
||||
28 0.0000000000 -6514.5617639795 -6514.5617639795 0.0000000000 -6514.5617639795 64070.4968665336 -64070.4968665336
|
||||
29 0.0000000000 -6514.9415866580 -6514.9415866580 0.0000000000 -6514.9415866580 62792.1091252186 -62792.1091252186
|
||||
30 0.0000000000 -6515.2070679428 -6515.2070679428 0.0000000000 -6515.2070679428 62185.7228394227 -62185.7228394225
|
||||
31 0.0000000000 -6515.4254082202 -6515.4254082202 0.0000000000 -6515.4254082202 61584.4468736264 -61584.4468736263
|
||||
32 0.0000000000 -6515.6910899038 -6515.6910899038 0.0000000000 -6515.6910899038 60743.4222164456 -60743.4222164457
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||||
458 0.0000000000 -6522.9110533138 -6522.9110533138 0.0000000000 -6522.9110533138 -1.4843729411 1.4843729411
|
||||
459 0.0000000000 -6522.9110533830 -6522.9110533830 0.0000000000 -6522.9110533830 -1.4654418326 1.4654418326
|
||||
460 0.0000000000 -6522.9110534900 -6522.9110534900 0.0000000000 -6522.9110534900 -1.3948276204 1.3948276204
|
||||
461 0.0000000000 -6522.9110536273 -6522.9110536273 0.0000000000 -6522.9110536273 -1.3642101242 1.3642101242
|
||||
462 0.0000000000 -6522.9110537134 -6522.9110537134 0.0000000000 -6522.9110537134 -1.3646834561 1.3646834560
|
||||
463 0.0000000000 -6522.9110539412 -6522.9110539412 0.0000000000 -6522.9110539412 -1.4627291481 1.4627291482
|
||||
464 0.0000000000 -6522.9110540755 -6522.9110540755 0.0000000000 -6522.9110540755 -1.4187600623 1.4187600623
|
||||
465 0.0000000000 -6522.9110546730 -6522.9110546730 0.0000000000 -6522.9110546730 -1.0614663591 1.0614663591
|
||||
466 0.0000000000 -6522.9110552022 -6522.9110552022 0.0000000000 -6522.9110552022 -0.9827406014 0.9827406015
|
||||
467 0.0000000000 -6522.9110555925 -6522.9110555925 0.0000000000 -6522.9110555925 -1.1472997689 1.1472997689
|
||||
468 0.0000000000 -6522.9110556579 -6522.9110556579 0.0000000000 -6522.9110556579 -1.0786992708 1.0786992708
|
||||
469 0.0000000000 -6522.9110557829 -6522.9110557829 0.0000000000 -6522.9110557829 -1.0631760146 1.0631760146
|
||||
470 0.0000000000 -6522.9110558858 -6522.9110558858 0.0000000000 -6522.9110558858 -1.1569428603 1.1569428602
|
||||
471 0.0000000000 -6522.9110560868 -6522.9110560868 0.0000000000 -6522.9110560868 -1.2347735624 1.2347735625
|
||||
472 0.0000000000 -6522.9110564870 -6522.9110564870 0.0000000000 -6522.9110564870 -1.1207815956 1.1207815956
|
||||
473 0.0000000000 -6522.9110569426 -6522.9110569426 0.0000000000 -6522.9110569426 -0.7661769899 0.7661769898
|
||||
474 0.0000000000 -6522.9110572548 -6522.9110572548 0.0000000000 -6522.9110572548 -0.4680383278 0.4680383278
|
||||
475 0.0000000000 -6522.9110584149 -6522.9110584149 0.0000000000 -6522.9110584149 -0.7248968501 0.7248968501
|
||||
476 0.0000000000 -6522.9110597701 -6522.9110597701 0.0000000000 -6522.9110597701 -0.8695825391 0.8695825391
|
||||
477 0.0000000000 -6522.9110606539 -6522.9110606539 0.0000000000 -6522.9110606539 -0.5458307374 0.5458307375
|
||||
478 0.0000000000 -6522.9110610876 -6522.9110610876 0.0000000000 -6522.9110610876 -0.5408642101 0.5408642100
|
||||
479 0.0000000000 -6522.9110612668 -6522.9110612668 0.0000000000 -6522.9110612668 -0.7131720347 0.7131720346
|
||||
480 0.0000000000 -6522.9110612928 -6522.9110612928 0.0000000000 -6522.9110612928 -0.7490660512 0.7490660512
|
||||
481 0.0000000000 -6522.9110613251 -6522.9110613251 0.0000000000 -6522.9110613251 -0.8009708729 0.8009708729
|
||||
482 0.0000000000 -6522.9110613768 -6522.9110613768 0.0000000000 -6522.9110613768 -0.8877429620 0.8877429620
|
||||
483 0.0000000000 -6522.9110615770 -6522.9110615770 0.0000000000 -6522.9110615770 -0.8239253167 0.8239253167
|
||||
484 0.0000000000 -6522.9110620058 -6522.9110620058 0.0000000000 -6522.9110620058 -0.8825300510 0.8825300510
|
||||
485 0.0000000000 -6522.9110622900 -6522.9110622900 0.0000000000 -6522.9110622900 -1.0476703150 1.0476703150
|
||||
486 0.0000000000 -6522.9110625795 -6522.9110625795 0.0000000000 -6522.9110625795 -0.9724002974 0.9724002974
|
||||
487 0.0000000000 -6522.9110628837 -6522.9110628837 0.0000000000 -6522.9110628837 -0.8891903353 0.8891903353
|
||||
488 0.0000000000 -6522.9110630530 -6522.9110630530 0.0000000000 -6522.9110630530 -0.7328410236 0.7328410236
|
||||
489 0.0000000000 -6522.9110630681 -6522.9110630681 0.0000000000 -6522.9110630681 -0.6976096457 0.6976096456
|
||||
490 0.0000000000 -6522.9110632159 -6522.9110632159 0.0000000000 -6522.9110632159 -0.7847835624 0.7847835625
|
||||
491 0.0000000000 -6522.9110633571 -6522.9110633571 0.0000000000 -6522.9110633571 -0.8731130615 0.8731130615
|
||||
492 0.0000000000 -6522.9110639550 -6522.9110639550 0.0000000000 -6522.9110639550 -1.2504861221 1.2504861220
|
||||
493 0.0000000000 -6522.9110640843 -6522.9110640843 0.0000000000 -6522.9110640843 -1.4646292484 1.4646292484
|
||||
494 0.0000000000 -6522.9110643061 -6522.9110643061 0.0000000000 -6522.9110643061 -1.4310130721 1.4310130723
|
||||
495 0.0000000000 -6522.9110646458 -6522.9110646458 0.0000000000 -6522.9110646458 -1.1157414755 1.1157414755
|
||||
496 0.0000000000 -6522.9110647172 -6522.9110647172 0.0000000000 -6522.9110647172 -1.0474727380 1.0474727380
|
||||
497 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||||
498 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||||
Loop time of 572.539 on 1 procs for 498 steps with 872 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-4748.14396886 -6522.91106484 -6522.91106484
|
||||
Force two-norm initial, final = 8316.22 0.00648072
|
||||
Force max component initial, final = 5318.31 0.00217732
|
||||
Final line search alpha, max atom move = 0.000488281 1.06314e-06
|
||||
Iterations, force evaluations = 498 3107
|
||||
|
||||
Pair time (%) = 572.381 (99.9724)
|
||||
Neigh time (%) = 0.0348561 (0.00608798)
|
||||
Comm time (%) = 0.0035708 (0.000623677)
|
||||
Outpt time (%) = 0.0490725 (0.00857103)
|
||||
Other time (%) = 0.0705132 (0.0123159)
|
||||
|
||||
Nlocal: 872 ave 872 max 872 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 146724 ave 146724 max 146724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 146724
|
||||
Ave neighs/atom = 168.261
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
584
docs/midterm_pres/log.lammps
Executable file
584
docs/midterm_pres/log.lammps
Executable file
@ -0,0 +1,584 @@
|
||||
LAMMPS (9 Sep 2013)
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary m m m
|
||||
|
||||
read_data pres_multi.input
|
||||
orthogonal box = (-30 -25 -1) to (30 25 1)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
872 atoms
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 1
|
||||
|
||||
pair_style sedrebo 0.0 0 0
|
||||
|
||||
pair_coeff * * ../../potentials/ch.sedrebo C
|
||||
|
||||
|
||||
|
||||
compute atomicEpair all pe/atom pair
|
||||
|
||||
#group boundaryatoms id <> 1 48
|
||||
#group central id 109
|
||||
|
||||
#fix edge boundaryatoms setforce 0.0 0.0 0.0
|
||||
#fix center central setforce 0.0 0.0 0.0
|
||||
|
||||
#fix relax all setforce NULL NULL 0.0
|
||||
|
||||
velocity all create 0. 761341
|
||||
|
||||
compute sigma all stress/atom
|
||||
compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
|
||||
variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)
|
||||
|
||||
|
||||
|
||||
timestep 0.0002
|
||||
thermo 1
|
||||
thermo_style custom step temp pe etotal ke epair press v_p2
|
||||
|
||||
thermo_modify format float %.10f
|
||||
|
||||
|
||||
dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
|
||||
dump_modify RDUMP sort id
|
||||
|
||||
#fix 1 all langevin 300 300 0.1 254305
|
||||
minimize 1.0e-12 1.0e-6 10000 600000
|
||||
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
|
||||
Memory usage per processor = 13.3168 Mbytes
|
||||
Step Temp PotEng TotEng KinEng E_pair Press p2
|
||||
0 0.0000000000 -4748.1439688615 -4748.1439688615 0.0000000000 -4748.1439688615 480591.4452201009 -480591.4452201016
|
||||
1 0.0000000000 -5388.4896623309 -5388.4896623309 0.0000000000 -5388.4896623309 378858.1143554522 -378858.1143554541
|
||||
2 0.0000000000 -5752.3999407032 -5752.3999407032 0.0000000000 -5752.3999407032 310551.8168749784 -310551.8168749780
|
||||
3 0.0000000000 -6020.7343645203 -6020.7343645203 0.0000000000 -6020.7343645203 247517.6527030319 -247517.6527030318
|
||||
4 0.0000000000 -6200.8980276661 -6200.8980276661 0.0000000000 -6200.8980276661 193696.3920571935 -193696.3920571933
|
||||
5 0.0000000000 -6293.3316338801 -6293.3316338801 0.0000000000 -6293.3316338801 160640.2156981540 -160640.2156981540
|
||||
6 0.0000000000 -6352.1072594767 -6352.1072594767 0.0000000000 -6352.1072594767 137340.4957261242 -137340.4957261240
|
||||
7 0.0000000000 -6395.6463361060 -6395.6463361060 0.0000000000 -6395.6463361060 117775.2254427197 -117775.2254427198
|
||||
8 0.0000000000 -6420.7402760116 -6420.7402760116 0.0000000000 -6420.7402760116 115622.4022236127 -115622.4022236129
|
||||
9 0.0000000000 -6438.5519969458 -6438.5519969458 0.0000000000 -6438.5519969458 107450.5779998366 -107450.5779998368
|
||||
10 0.0000000000 -6453.1980396329 -6453.1980396329 0.0000000000 -6453.1980396329 100237.6925724519 -100237.6925724519
|
||||
11 0.0000000000 -6468.3219581630 -6468.3219581630 0.0000000000 -6468.3219581630 92091.2737054703 -92091.2737054702
|
||||
12 0.0000000000 -6476.9075434595 -6476.9075434595 0.0000000000 -6476.9075434595 87897.3576527619 -87897.3576527620
|
||||
13 0.0000000000 -6485.0125619810 -6485.0125619810 0.0000000000 -6485.0125619810 83980.3225648887 -83980.3225648887
|
||||
14 0.0000000000 -6491.1916409833 -6491.1916409833 0.0000000000 -6491.1916409833 81119.0990119785 -81119.0990119784
|
||||
15 0.0000000000 -6496.4711284640 -6496.4711284640 0.0000000000 -6496.4711284640 78607.1011964690 -78607.1011964689
|
||||
16 0.0000000000 -6499.0896117186 -6499.0896117186 0.0000000000 -6499.0896117186 77205.6973383245 -77205.6973383246
|
||||
17 0.0000000000 -6501.3081859877 -6501.3081859877 0.0000000000 -6501.3081859877 76053.3000451549 -76053.3000451550
|
||||
18 0.0000000000 -6503.5277237165 -6503.5277237165 0.0000000000 -6503.5277237165 74939.6027381203 -74939.6027381203
|
||||
19 0.0000000000 -6504.5877100824 -6504.5877100824 0.0000000000 -6504.5877100824 74418.3819863133 -74418.3819863133
|
||||
20 0.0000000000 -6505.9110773216 -6505.9110773216 0.0000000000 -6505.9110773216 73872.2668413452 -73872.2668413451
|
||||
21 0.0000000000 -6508.0180365411 -6508.0180365411 0.0000000000 -6508.0180365411 71787.8061648656 -71787.8061648655
|
||||
22 0.0000000000 -6509.6232977322 -6509.6232977322 0.0000000000 -6509.6232977322 70030.7797611488 -70030.7797611489
|
||||
23 0.0000000000 -6511.4482411976 -6511.4482411976 0.0000000000 -6511.4482411976 68006.1218747143 -68006.1218747143
|
||||
24 0.0000000000 -6512.5428725638 -6512.5428725638 0.0000000000 -6512.5428725638 66528.6594786279 -66528.6594786279
|
||||
25 0.0000000000 -6513.1082857004 -6513.1082857004 0.0000000000 -6513.1082857004 66108.1915782309 -66108.1915782310
|
||||
26 0.0000000000 -6513.6616016556 -6513.6616016556 0.0000000000 -6513.6616016556 65657.6788861870 -65657.6788861869
|
||||
27 0.0000000000 -6514.1674523718 -6514.1674523718 0.0000000000 -6514.1674523718 64966.3702400120 -64966.3702400121
|
||||
28 0.0000000000 -6514.5617639795 -6514.5617639795 0.0000000000 -6514.5617639795 64070.4968665336 -64070.4968665336
|
||||
29 0.0000000000 -6514.9415866580 -6514.9415866580 0.0000000000 -6514.9415866580 62792.1091252186 -62792.1091252186
|
||||
30 0.0000000000 -6515.2070679428 -6515.2070679428 0.0000000000 -6515.2070679428 62185.7228394227 -62185.7228394225
|
||||
31 0.0000000000 -6515.4254082202 -6515.4254082202 0.0000000000 -6515.4254082202 61584.4468736264 -61584.4468736263
|
||||
32 0.0000000000 -6515.6910899038 -6515.6910899038 0.0000000000 -6515.6910899038 60743.4222164456 -60743.4222164457
|
||||
33 0.0000000000 -6516.0192887867 -6516.0192887867 0.0000000000 -6516.0192887867 59172.0106819353 -59172.0106819354
|
||||
34 0.0000000000 -6516.2428743571 -6516.2428743571 0.0000000000 -6516.2428743571 57546.4589035145 -57546.4589035145
|
||||
35 0.0000000000 -6516.6322308118 -6516.6322308118 0.0000000000 -6516.6322308118 56129.4753487915 -56129.4753487915
|
||||
36 0.0000000000 -6516.8706525553 -6516.8706525553 0.0000000000 -6516.8706525553 54705.9436657614 -54705.9436657613
|
||||
37 0.0000000000 -6517.1350560707 -6517.1350560707 0.0000000000 -6517.1350560707 54258.8158248570 -54258.8158248570
|
||||
38 0.0000000000 -6517.2520033464 -6517.2520033464 0.0000000000 -6517.2520033464 54039.3399034034 -54039.3399034034
|
||||
39 0.0000000000 -6517.3164555905 -6517.3164555905 0.0000000000 -6517.3164555905 53889.3303825444 -53889.3303825445
|
||||
40 0.0000000000 -6517.4039973314 -6517.4039973314 0.0000000000 -6517.4039973314 53556.4141211102 -53556.4141211103
|
||||
41 0.0000000000 -6517.5169312201 -6517.5169312201 0.0000000000 -6517.5169312201 52894.9448424306 -52894.9448424306
|
||||
42 0.0000000000 -6517.6689353372 -6517.6689353372 0.0000000000 -6517.6689353372 51573.4043560315 -51573.4043560315
|
||||
43 0.0000000000 -6517.7353961261 -6517.7353961261 0.0000000000 -6517.7353961261 51302.7744578799 -51302.7744578799
|
||||
44 0.0000000000 -6517.8584193342 -6517.8584193342 0.0000000000 -6517.8584193342 50729.2512249698 -50729.2512249698
|
||||
45 0.0000000000 -6518.0440745958 -6518.0440745958 0.0000000000 -6518.0440745958 49417.2753472360 -49417.2753472361
|
||||
46 0.0000000000 -6518.1220825026 -6518.1220825026 0.0000000000 -6518.1220825026 48991.9598682327 -48991.9598682327
|
||||
47 0.0000000000 -6518.1645465981 -6518.1645465981 0.0000000000 -6518.1645465981 48789.0180270297 -48789.0180270299
|
||||
48 0.0000000000 -6518.2480678526 -6518.2480678526 0.0000000000 -6518.2480678526 48328.4830646913 -48328.4830646914
|
||||
49 0.0000000000 -6518.3438498848 -6518.3438498848 0.0000000000 -6518.3438498848 47212.7019270739 -47212.7019270739
|
||||
50 0.0000000000 -6518.4617374014 -6518.4617374014 0.0000000000 -6518.4617374014 45973.8651912120 -45973.8651912120
|
||||
51 0.0000000000 -6518.6476973597 -6518.6476973597 0.0000000000 -6518.6476973597 44756.1467340422 -44756.1467340421
|
||||
52 0.0000000000 -6518.8523771428 -6518.8523771428 0.0000000000 -6518.8523771428 43485.3445440974 -43485.3445440975
|
||||
53 0.0000000000 -6519.0330543947 -6519.0330543947 0.0000000000 -6519.0330543947 42270.2500822185 -42270.2500822184
|
||||
54 0.0000000000 -6519.1347394617 -6519.1347394617 0.0000000000 -6519.1347394617 41146.7440345350 -41146.7440345349
|
||||
55 0.0000000000 -6519.3386472530 -6519.3386472530 0.0000000000 -6519.3386472530 39056.1688444259 -39056.1688444259
|
||||
56 0.0000000000 -6519.4330687591 -6519.4330687591 0.0000000000 -6519.4330687591 37990.0839193934 -37990.0839193934
|
||||
57 0.0000000000 -6519.5905353503 -6519.5905353503 0.0000000000 -6519.5905353503 37526.0942897310 -37526.0942897311
|
||||
58 0.0000000000 -6519.6860687110 -6519.6860687110 0.0000000000 -6519.6860687110 37195.5964646366 -37195.5964646366
|
||||
59 0.0000000000 -6519.7626994603 -6519.7626994603 0.0000000000 -6519.7626994603 36933.4867353987 -36933.4867353987
|
||||
60 0.0000000000 -6519.8056013998 -6519.8056013998 0.0000000000 -6519.8056013998 36795.0966572285 -36795.0966572284
|
||||
61 0.0000000000 -6519.8403306864 -6519.8403306864 0.0000000000 -6519.8403306864 36566.7973647294 -36566.7973647294
|
||||
62 0.0000000000 -6519.8920830499 -6519.8920830499 0.0000000000 -6519.8920830499 36198.4932148142 -36198.4932148141
|
||||
63 0.0000000000 -6519.9785430073 -6519.9785430073 0.0000000000 -6519.9785430073 35771.1590607630 -35771.1590607629
|
||||
64 0.0000000000 -6520.1425006664 -6520.1425006664 0.0000000000 -6520.1425006664 34897.9899588448 -34897.9899588448
|
||||
65 0.0000000000 -6520.3562291737 -6520.3562291737 0.0000000000 -6520.3562291737 33974.9740396663 -33974.9740396662
|
||||
66 0.0000000000 -6520.4457661468 -6520.4457661468 0.0000000000 -6520.4457661468 33583.2201627449 -33583.2201627449
|
||||
67 0.0000000000 -6520.5388658016 -6520.5388658016 0.0000000000 -6520.5388658016 33345.3439016179 -33345.3439016180
|
||||
68 0.0000000000 -6520.6078032693 -6520.6078032693 0.0000000000 -6520.6078032693 33032.4258559493 -33032.4258559493
|
||||
69 0.0000000000 -6520.6494656643 -6520.6494656643 0.0000000000 -6520.6494656643 32864.6292950799 -32864.6292950799
|
||||
70 0.0000000000 -6520.6667228249 -6520.6667228249 0.0000000000 -6520.6667228249 32787.6619429085 -32787.6619429085
|
||||
71 0.0000000000 -6520.6910030408 -6520.6910030408 0.0000000000 -6520.6910030408 32605.7453985489 -32605.7453985490
|
||||
72 0.0000000000 -6520.7567342004 -6520.7567342004 0.0000000000 -6520.7567342004 31717.4139353334 -31717.4139353334
|
||||
73 0.0000000000 -6520.8002527116 -6520.8002527116 0.0000000000 -6520.8002527116 30637.7524622596 -30637.7524622596
|
||||
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462 0.0000000000 -6522.9110537134 -6522.9110537134 0.0000000000 -6522.9110537134 -1.3646834561 1.3646834560
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463 0.0000000000 -6522.9110539412 -6522.9110539412 0.0000000000 -6522.9110539412 -1.4627291481 1.4627291482
|
||||
464 0.0000000000 -6522.9110540755 -6522.9110540755 0.0000000000 -6522.9110540755 -1.4187600623 1.4187600623
|
||||
465 0.0000000000 -6522.9110546730 -6522.9110546730 0.0000000000 -6522.9110546730 -1.0614663591 1.0614663591
|
||||
466 0.0000000000 -6522.9110552022 -6522.9110552022 0.0000000000 -6522.9110552022 -0.9827406014 0.9827406015
|
||||
467 0.0000000000 -6522.9110555925 -6522.9110555925 0.0000000000 -6522.9110555925 -1.1472997689 1.1472997689
|
||||
468 0.0000000000 -6522.9110556579 -6522.9110556579 0.0000000000 -6522.9110556579 -1.0786992708 1.0786992708
|
||||
469 0.0000000000 -6522.9110557829 -6522.9110557829 0.0000000000 -6522.9110557829 -1.0631760146 1.0631760146
|
||||
470 0.0000000000 -6522.9110558858 -6522.9110558858 0.0000000000 -6522.9110558858 -1.1569428603 1.1569428602
|
||||
471 0.0000000000 -6522.9110560868 -6522.9110560868 0.0000000000 -6522.9110560868 -1.2347735624 1.2347735625
|
||||
472 0.0000000000 -6522.9110564870 -6522.9110564870 0.0000000000 -6522.9110564870 -1.1207815956 1.1207815956
|
||||
473 0.0000000000 -6522.9110569426 -6522.9110569426 0.0000000000 -6522.9110569426 -0.7661769899 0.7661769898
|
||||
474 0.0000000000 -6522.9110572548 -6522.9110572548 0.0000000000 -6522.9110572548 -0.4680383278 0.4680383278
|
||||
475 0.0000000000 -6522.9110584149 -6522.9110584149 0.0000000000 -6522.9110584149 -0.7248968501 0.7248968501
|
||||
476 0.0000000000 -6522.9110597701 -6522.9110597701 0.0000000000 -6522.9110597701 -0.8695825391 0.8695825391
|
||||
477 0.0000000000 -6522.9110606539 -6522.9110606539 0.0000000000 -6522.9110606539 -0.5458307374 0.5458307375
|
||||
478 0.0000000000 -6522.9110610876 -6522.9110610876 0.0000000000 -6522.9110610876 -0.5408642101 0.5408642100
|
||||
479 0.0000000000 -6522.9110612668 -6522.9110612668 0.0000000000 -6522.9110612668 -0.7131720347 0.7131720346
|
||||
480 0.0000000000 -6522.9110612928 -6522.9110612928 0.0000000000 -6522.9110612928 -0.7490660512 0.7490660512
|
||||
481 0.0000000000 -6522.9110613251 -6522.9110613251 0.0000000000 -6522.9110613251 -0.8009708729 0.8009708729
|
||||
482 0.0000000000 -6522.9110613768 -6522.9110613768 0.0000000000 -6522.9110613768 -0.8877429620 0.8877429620
|
||||
483 0.0000000000 -6522.9110615770 -6522.9110615770 0.0000000000 -6522.9110615770 -0.8239253167 0.8239253167
|
||||
484 0.0000000000 -6522.9110620058 -6522.9110620058 0.0000000000 -6522.9110620058 -0.8825300510 0.8825300510
|
||||
485 0.0000000000 -6522.9110622900 -6522.9110622900 0.0000000000 -6522.9110622900 -1.0476703150 1.0476703150
|
||||
486 0.0000000000 -6522.9110625795 -6522.9110625795 0.0000000000 -6522.9110625795 -0.9724002974 0.9724002974
|
||||
487 0.0000000000 -6522.9110628837 -6522.9110628837 0.0000000000 -6522.9110628837 -0.8891903353 0.8891903353
|
||||
488 0.0000000000 -6522.9110630530 -6522.9110630530 0.0000000000 -6522.9110630530 -0.7328410236 0.7328410236
|
||||
489 0.0000000000 -6522.9110630681 -6522.9110630681 0.0000000000 -6522.9110630681 -0.6976096457 0.6976096456
|
||||
490 0.0000000000 -6522.9110632159 -6522.9110632159 0.0000000000 -6522.9110632159 -0.7847835624 0.7847835625
|
||||
491 0.0000000000 -6522.9110633571 -6522.9110633571 0.0000000000 -6522.9110633571 -0.8731130615 0.8731130615
|
||||
492 0.0000000000 -6522.9110639550 -6522.9110639550 0.0000000000 -6522.9110639550 -1.2504861221 1.2504861220
|
||||
493 0.0000000000 -6522.9110640843 -6522.9110640843 0.0000000000 -6522.9110640843 -1.4646292484 1.4646292484
|
||||
494 0.0000000000 -6522.9110643061 -6522.9110643061 0.0000000000 -6522.9110643061 -1.4310130721 1.4310130723
|
||||
495 0.0000000000 -6522.9110646458 -6522.9110646458 0.0000000000 -6522.9110646458 -1.1157414755 1.1157414755
|
||||
496 0.0000000000 -6522.9110647172 -6522.9110647172 0.0000000000 -6522.9110647172 -1.0474727380 1.0474727380
|
||||
497 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||||
498 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||||
Loop time of 572.539 on 1 procs for 498 steps with 872 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-4748.14396886 -6522.91106484 -6522.91106484
|
||||
Force two-norm initial, final = 8316.22 0.00648072
|
||||
Force max component initial, final = 5318.31 0.00217732
|
||||
Final line search alpha, max atom move = 0.000488281 1.06314e-06
|
||||
Iterations, force evaluations = 498 3107
|
||||
|
||||
Pair time (%) = 572.381 (99.9724)
|
||||
Neigh time (%) = 0.0348561 (0.00608798)
|
||||
Comm time (%) = 0.0035708 (0.000623677)
|
||||
Outpt time (%) = 0.0490725 (0.00857103)
|
||||
Other time (%) = 0.0705132 (0.0123159)
|
||||
|
||||
Nlocal: 872 ave 872 max 872 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 146724 ave 146724 max 146724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 146724
|
||||
Ave neighs/atom = 168.261
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
min_style cg
|
||||
#fix 2 all nve
|
||||
#run 1000
|
||||
881
docs/midterm_pres/output/pres_multi_relaxed.2.xyz
Executable file
881
docs/midterm_pres/output/pres_multi_relaxed.2.xyz
Executable file
@ -0,0 +1,881 @@
|
||||
ITEM: TIMESTEP
|
||||
0
|
||||
ITEM: NUMBER OF ATOMS
|
||||
872
|
||||
ITEM: BOX BOUNDS mm mm mm
|
||||
-30 30
|
||||
-25 25
|
||||
-1 1
|
||||
ITEM: ATOMS id element x y z fx fy fz
|
||||
1 C -4.0985 16.7869 0 0 0 0
|
||||
2 C -3.58869 18.113 0 0 0 0
|
||||
3 C -5.11814 14.1345 0 0 0 0
|
||||
4 C -3.71364 14.357 0 0 0 0
|
||||
5 C -3.20383 15.6831 0 0 0 0
|
||||
6 C -1.79933 15.9056 0 0 0 0
|
||||
7 C -5.2431 10.3784 0 0 0 0
|
||||
8 C -4.73328 11.7046 0 0 0 0
|
||||
9 C -3.32879 11.9271 0 0 0 0
|
||||
10 C -2.81897 13.2532 0 0 0 0
|
||||
11 C -1.41448 13.4757 0 0 0 0
|
||||
12 C -0.904659 14.8019 0 0 0 0
|
||||
13 C -6.77255 6.39991 0 0 0 0
|
||||
14 C -6.26273 7.72608 0 0 0 0
|
||||
15 C -4.85824 7.94853 0 0 0 0
|
||||
16 C -4.34842 9.27471 0 0 0 0
|
||||
17 C -2.94393 9.49716 0 0 0 0
|
||||
18 C -2.43411 10.8233 0 0 0 0
|
||||
19 C -1.02962 11.0458 0 0 0 0
|
||||
20 C -0.519801 12.372 0 0 0 0
|
||||
21 C -7.79218 3.74756 0 0 0 0
|
||||
22 C -6.38769 3.97 0 0 0 0
|
||||
23 C -5.87787 5.29618 0 0 0 0
|
||||
24 C -4.47338 5.51863 0 0 0 0
|
||||
25 C -3.96356 6.84481 0 0 0 0
|
||||
26 C -2.55907 7.06726 0 0 0 0
|
||||
27 C -2.04925 8.39343 0 0 0 0
|
||||
28 C -0.644759 8.61588 0 0 0 0
|
||||
29 C -0.134942 9.94206 0 0 0 0
|
||||
30 C 1.26955 10.1645 0 0 0 0
|
||||
31 C -7.91714 -0.00852291 0 0 0 0
|
||||
32 C -7.40732 1.31765 0 0 0 0
|
||||
33 C -6.00283 1.5401 0 0 0 0
|
||||
34 C -5.49301 2.86628 0 0 0 0
|
||||
35 C -4.08852 3.08873 0 0 0 0
|
||||
36 C -3.5787 4.4149 0 0 0 0
|
||||
37 C -2.17421 4.63735 0 0 0 0
|
||||
38 C -1.66439 5.96353 0 0 0 0
|
||||
39 C -0.2599 6.18598 0 0 0 0
|
||||
40 C 0.249917 7.51216 0 0 0 0
|
||||
41 C 1.65441 7.73461 0 0 0 0
|
||||
42 C -7.53228 -2.43843 0 0 0 0
|
||||
43 C -7.02246 -1.11225 0 0 0 0
|
||||
44 C -5.61797 -0.889799 0 0 0 0
|
||||
45 C -5.10815 0.436377 0 0 0 0
|
||||
46 C -3.70366 0.658827 0 0 0 0
|
||||
47 C -3.19384 1.985 0 0 0 0
|
||||
48 C -1.78935 2.20745 0 0 0 0
|
||||
49 C -1.27953 3.53363 0 0.0374044 0.00568465 0
|
||||
50 C 0.124958 3.75608 0 -0.0375583 -0.00616138 0
|
||||
51 C 0.634775 5.08225 0 0.0377442 0.00629292 0
|
||||
52 C 2.03927 5.3047 0 -0.0847698 -0.288139 0
|
||||
53 C 2.54909 6.63088 0 5.33272 -3.29235 0
|
||||
54 C -7.14742 -4.86833 0 -2.28549 -2.17756 0
|
||||
55 C -6.63761 -3.54215 0 10.9246 1.58727 0
|
||||
56 C -5.23311 -3.3197 0 -0.826118 -0.130791 0
|
||||
57 C -4.7233 -1.99353 0 0.0378856 0.00515804 0
|
||||
58 C -3.3188 -1.77108 0 -0.0341023 -0.00556379 0
|
||||
59 C -2.80899 -0.4449 0 0.0380148 0.00584432 0
|
||||
60 C -1.40449 -0.22245 0 -0.0378567 -0.00615711 0
|
||||
61 C -0.894676 1.10373 0 0.0377529 0.00566163 0
|
||||
62 C 0.509817 1.32618 0 0.526693 -0.0922554 0
|
||||
63 C 1.01963 2.65235 0 -0.120417 -0.219552 0
|
||||
64 C 2.42413 2.8748 0 2.20088 -4.47788 0
|
||||
65 C 2.93394 4.20098 0 5.43626 -2.00658 0
|
||||
66 C -6.76256 -7.29823 0 1.81804 0.351247 0
|
||||
67 C -6.25275 -5.97205 0 0.900936 -1.40389 0
|
||||
68 C -4.84825 -5.7496 0 0.391147 -0.305322 0
|
||||
69 C -4.33844 -4.42343 0 0.126187 -0.061983 0
|
||||
70 C -2.93394 -4.20098 0 -6.26095 -4.1564 0
|
||||
71 C -2.42413 -2.8748 0 -1.75795 3.7337 0
|
||||
72 C -1.01963 -2.65235 0 -16.9675 20.6261 0
|
||||
73 C -0.509817 -1.32618 0 -1.30466 1.2859 0
|
||||
74 C 0.894676 -1.10373 0 -4.11504 -3.01821 0
|
||||
75 C 1.40449 0.22245 0 1.72669 -3.56919 0
|
||||
76 C -6.37771 -9.72813 0 -42.6213 13.4993 0
|
||||
77 C -5.86789 -8.40196 0 0.114199 3.64594 0
|
||||
78 C -4.4634 -8.17951 0 -10.4254 -0.922036 0
|
||||
79 C -3.95358 -6.85333 0 -1.53574 6.56373 0
|
||||
80 C -2.03927 -5.3047 0 -132.411 -30.4503 0
|
||||
81 C -22.2301 24.0748 0 1.44355 -1.33793 0
|
||||
82 C -23.191 19.9221 0 0.79466 1.99677 0
|
||||
83 C -22.8707 21.3063 0 -0.120602 -2.11131 0
|
||||
84 C -21.5108 21.7221 0 -0.149024 1.11514 0
|
||||
85 C -21.1906 23.1063 0 -1.97506 2.39025 0
|
||||
86 C -19.8307 23.5221 0 -3.05803 -3.47037 0
|
||||
87 C -22.4717 17.5694 0 1.58962 0.486348 0
|
||||
88 C -22.1514 18.9536 0 -1.59038 -0.483604 0
|
||||
89 C -20.7916 19.3694 0 -0.0329898 -0.0122539 0
|
||||
90 C -20.4713 20.7536 0 0.0399062 0.0121377 0
|
||||
91 C -19.1114 21.1694 0 0.250353 0.69352 0
|
||||
92 C -18.7911 22.5536 0 -23.8322 -7.60631 0
|
||||
93 C -23.4326 13.4168 0 0.794768 1.99677 0
|
||||
94 C -23.1123 14.801 0 -0.121302 -2.11201 0
|
||||
95 C -21.7524 15.2167 0 -0.145761 1.12052 0
|
||||
96 C -21.4321 16.601 0 -0.558176 -0.9617 0
|
||||
97 C -20.0723 17.0167 0 -0.0323773 -0.0117205 0
|
||||
98 C -19.752 18.4009 0 0.0372833 0.0135521 0
|
||||
99 C -18.3921 18.8167 0 0.913593 0.201582 0
|
||||
100 C -18.0718 20.2009 0 1.73387 1.11848 0
|
||||
101 C -22.7133 11.0641 0 1.59137 0.484102 0
|
||||
102 C -22.393 12.4483 0 -1.58757 -0.483427 0
|
||||
103 C -21.0331 12.864 0 -0.0391083 -0.00535102 0
|
||||
104 C -20.7128 14.2483 0 0.0335502 0.0058489 0
|
||||
105 C -19.353 14.664 0 -0.0326587 -0.01174 0
|
||||
106 C -19.0327 16.0482 0 0.0372288 0.0135822 0
|
||||
107 C -17.6728 16.464 0 0.453244 0.0154758 0
|
||||
108 C -17.3525 17.8482 0 10.6493 2.16334 0
|
||||
109 C -15.9927 18.264 0 0 0 0
|
||||
110 C -23.3539 8.29562 0 1.4769 2.75214 0
|
||||
111 C -21.994 8.71137 0 -1.8513 -1.15454 0
|
||||
112 C -21.6737 10.0956 0 -0.556023 -0.955953 0
|
||||
113 C -20.3138 10.5113 0 -0.0397127 -0.00655057 0
|
||||
114 C -19.9936 11.8956 0 0.0403095 0.00602378 0
|
||||
115 C -18.6337 12.3113 0 -0.0375668 -0.0106171 0
|
||||
116 C -18.3134 13.6955 0 0.0369927 0.0140439 0
|
||||
117 C -16.9535 14.1113 0 -0.0396413 -0.0119087 0
|
||||
118 C -16.6332 15.4955 0 0.323398 0.498008 0
|
||||
119 C -15.2734 15.9113 0 2.99071 5.15992 0
|
||||
120 C -22.9549 4.5587 0 0.925825 1.88285 0
|
||||
121 C -22.6346 5.94293 0 1.39621 -3.763 0
|
||||
122 C -21.2747 6.35868 0 -1.31647 1.31571 0
|
||||
123 C -20.9544 7.7429 0 -0.0992357 -0.0297868 0
|
||||
124 C -19.5945 8.15865 0 -0.0401223 -0.0104716 0
|
||||
125 C -19.2743 9.54288 0 0.0408706 0.00970062 0
|
||||
126 C -17.9144 9.95863 0 -0.0366166 -0.0101357 0
|
||||
127 C -17.5941 11.3429 0 0.0369957 0.00784338 0
|
||||
128 C -16.2342 11.7586 0 -0.0394597 -0.0116179 0
|
||||
129 C -15.914 13.1428 0 0.0474663 0.135453 0
|
||||
130 C -14.5541 13.5586 0 0.117996 1.03884 0
|
||||
131 C -22.2356 2.20601 0 1.59109 0.485632 0
|
||||
132 C -21.9153 3.59023 0 -1.58643 -0.48462 0
|
||||
133 C -20.5554 4.00599 0 -0.0369365 -0.0117505 0
|
||||
134 C -20.2351 5.39021 0 0.0334401 0.0106526 0
|
||||
135 C -18.8753 5.80596 0 -0.0334059 -0.0107393 0
|
||||
136 C -18.555 7.19018 0 0.0396192 0.010355 0
|
||||
137 C -17.1951 7.60594 0 -0.0372246 -0.0121263 0
|
||||
138 C -16.8748 8.99016 0 0.0334797 0.0108999 0
|
||||
139 C -15.515 9.40591 0 -0.0336924 -0.0117007 0
|
||||
140 C -15.1947 10.7901 0 0.0580374 0.000951199 0
|
||||
141 C -13.8348 11.2059 0 -1.86012 -1.01315 0
|
||||
142 C -13.5145 12.5901 0 -21.509 -5.84873 0
|
||||
143 C -22.8761 -0.562434 0 0.302018 -2.95164 0
|
||||
144 C -21.5163 -0.146681 0 0.572525 1.69596 0
|
||||
145 C -21.196 1.23754 0 -0.554617 -0.955955 0
|
||||
146 C -19.8361 1.65329 0 -0.0370894 -0.0113377 0
|
||||
147 C -19.5158 3.03752 0 0.0332213 0.0104824 0
|
||||
148 C -18.156 3.45327 0 -0.0333946 -0.0108623 0
|
||||
149 C -17.8357 4.83749 0 0.0372829 0.0118416 0
|
||||
150 C -16.4758 5.25324 0 -0.0372302 -0.0114508 0
|
||||
151 C -16.1555 6.63747 0 0.0333767 0.0104829 0
|
||||
152 C -14.7957 7.05322 0 -0.0330812 -0.0113925 0
|
||||
153 C -14.4754 8.43744 0 0.687912 0.256199 0
|
||||
154 C -13.1155 8.85319 0 -7.9509 4.53996 0
|
||||
155 C -12.7952 10.2374 0 -130.824 -28.7147 0
|
||||
156 C -20.797 -2.49937 0 -3.39631 -0.249092 0
|
||||
157 C -20.4767 -1.11515 0 -0.657315 -0.151041 0
|
||||
158 C -19.1168 -0.699398 0 -0.0393391 -0.0101706 0
|
||||
159 C -18.7965 0.684824 0 0.0334394 0.0106419 0
|
||||
160 C -17.4367 1.10058 0 -0.0334217 -0.0109838 0
|
||||
161 C -17.1164 2.4848 0 0.0372816 0.0118215 0
|
||||
162 C -15.7565 2.90055 0 -0.0372653 -0.0118209 0
|
||||
163 C -15.4362 4.28477 0 0.033511 0.0109644 0
|
||||
164 C -14.0764 4.70053 0 -0.0333622 -0.0104612 0
|
||||
165 C -13.7561 6.08475 0 0.609001 0.187182 0
|
||||
166 C -12.3962 6.5005 0 -9.01035 -6.16696 0
|
||||
167 C -12.0759 7.88472 0 10.589 2.56715 0
|
||||
168 C -20.0777 -4.85207 0 -3.96307 1.22727 0
|
||||
169 C -19.7574 -3.46784 0 1.17827 2.25107 0
|
||||
170 C -18.3975 -3.05209 0 -0.0400629 -0.0109661 0
|
||||
171 C -18.0773 -1.66787 0 0.0401304 0.0107781 0
|
||||
172 C -16.7174 -1.25212 0 -0.0367599 -0.0114639 0
|
||||
173 C -16.3971 0.132107 0 0.0369695 0.0119048 0
|
||||
174 C -15.0372 0.547859 0 -0.0395232 -0.0102351 0
|
||||
175 C -14.7169 1.93208 0 0.0333694 0.0107171 0
|
||||
176 C -13.3571 2.34783 0 -0.033272 -0.0104594 0
|
||||
177 C -13.0368 3.73206 0 0.0368556 0.0115996 0
|
||||
178 C -11.6769 4.14781 0 -0.850021 1.79299 0
|
||||
179 C -11.3566 5.53203 0 0.674292 2.67174 0
|
||||
180 C -19.3584 -7.20476 0 45.0919 91.879 0
|
||||
181 C -19.0381 -5.82054 0 1.38674 2.32323 0
|
||||
182 C -17.6782 -5.40478 0 -0.0658216 -0.0672279 0
|
||||
183 C -17.358 -4.02056 0 0.040151 0.0110158 0
|
||||
184 C -15.9981 -3.60481 0 -0.0369472 -0.0118494 0
|
||||
185 C -15.6778 -2.22059 0 0.0368943 0.0118352 0
|
||||
186 C -14.3179 -1.80483 0 -0.0403187 -0.0108867 0
|
||||
187 C -13.9977 -0.420611 0 0.0402554 0.0108019 0
|
||||
188 C -12.6378 -0.0048581 0 -0.0368882 -0.0116967 0
|
||||
189 C -12.3175 1.37936 0 0.0367607 0.0118004 0
|
||||
190 C -10.9576 1.79512 0 1.35511 -0.203066 0
|
||||
191 C -10.6374 3.17934 0 1.95992 2.27905 0
|
||||
192 C -18.3188 -8.17323 0 12.4054 -13.059 0
|
||||
193 C -16.959 -7.75748 0 -0.736777 -0.535345 0
|
||||
194 C -16.6387 -6.37325 0 0.0395973 0.0100564 0
|
||||
195 C -15.2788 -5.9575 0 -0.0371682 -0.0120531 0
|
||||
196 C -14.9585 -4.57328 0 0.0333946 0.0108623 0
|
||||
197 C -13.5987 -4.15753 0 -0.0333337 -0.0103676 0
|
||||
198 C -13.2784 -2.7733 0 0.0395031 0.00988517 0
|
||||
199 C -11.9185 -2.35755 0 -0.0371607 -0.0119706 0
|
||||
200 C -11.5982 -0.973328 0 0.461913 0.141574 0
|
||||
201 C -10.2383 -0.557575 0 -1.03801 2.24446 0
|
||||
202 C -9.91806 0.826647 0 -3.57963 -0.307413 0
|
||||
203 C -8.55819 1.2424 0 -40.3862 -30.6873 0
|
||||
204 C -17.5995 -10.5259 0 758.999 -39.7671 0
|
||||
205 C -16.2397 -10.1102 0 -4.38419 -2.09937 0
|
||||
206 C -15.9194 -8.72595 0 -0.415594 -0.058639 0
|
||||
207 C -14.5595 -8.31019 0 -0.0372344 -0.0119285 0
|
||||
208 C -14.2392 -6.92597 0 0.0333613 0.0108127 0
|
||||
209 C -12.8794 -6.51022 0 -0.0333777 -0.0108433 0
|
||||
210 C -12.5591 -5.126 0 0.0374376 0.0119495 0
|
||||
211 C -11.1992 -4.71024 0 -0.0375982 -0.0119932 0
|
||||
212 C -10.8789 -3.32602 0 0.860939 0.263784 0
|
||||
213 C -9.51906 -2.91027 0 -0.944188 2.65101 0
|
||||
214 C -9.19877 -1.52605 0 -2.83538 -0.158282 0
|
||||
215 C -15.5204 -12.4629 0 -6.48269 3.25745 0
|
||||
216 C -15.2001 -11.0786 0 0.345926 3.02055 0
|
||||
217 C -13.8402 -10.6629 0 -0.421708 -0.129045 0
|
||||
218 C -13.5199 -9.27866 0 0.0334541 0.010187 0
|
||||
219 C -12.1601 -8.86291 0 -0.0334572 -0.0109191 0
|
||||
220 C -11.8398 -7.47869 0 0.037284 0.0119314 0
|
||||
221 C -10.4799 -7.06294 0 0.0267482 0.00912423 0
|
||||
222 C -10.1596 -5.67871 0 2.29375 -0.462619 0
|
||||
223 C -8.79977 -5.26296 0 -1.78326 -3.9588 0
|
||||
224 C -8.47948 -3.87874 0 -5.86952 4.64317 0
|
||||
225 C -23.2019 -23.8154 0 -4.17985 5.35569 0
|
||||
226 C -22.8816 -22.4312 0 1.46228 -5.73205 0
|
||||
227 C -21.5217 -22.0155 0 -1.16112 -0.385588 0
|
||||
228 C -21.2014 -20.6312 0 8.04684 0.655418 0
|
||||
229 C -14.8011 -14.8156 0 10.9136 -11.5933 0
|
||||
230 C -14.4808 -13.4313 0 18.5993 3.86627 0
|
||||
231 C -13.1209 -13.0156 0 1.10266 -0.308493 0
|
||||
232 C -12.8006 -11.6314 0 -0.0921658 -0.530033 0
|
||||
233 C -11.4408 -11.2156 0 -0.0333622 -0.0118989 0
|
||||
234 C -11.1205 -9.83138 0 0.0361024 0.0114712 0
|
||||
235 C -9.76063 -9.41563 0 0.351609 0.329008 0
|
||||
236 C -9.44034 -8.03141 0 1.01197 0.594342 0
|
||||
237 C -8.08048 -7.61565 0 -2.75459 -2.07854 0
|
||||
238 C -20.8024 -24.3681 0 2.83877 -0.212811 0
|
||||
239 C -20.4821 -22.9839 0 -1.51386 -4.68393 0
|
||||
240 C -12.0814 -13.984 0 -1.18443 -5.43431 0
|
||||
241 C -10.7215 -13.5683 0 5.87368 3.34537 0
|
||||
242 C -10.4012 -12.1841 0 0.0405193 0.00789321 0
|
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|
||||
755 C -17.7894 23.0937 0 29.2557 10.8001 0
|
||||
756 C -16.3891 23.3407 0 -2.88895 -1.53176 0
|
||||
757 C -15.9618 20.9179 0 -2.88989 -1.50612 0
|
||||
758 C -15.4753 22.2527 0 0.354901 0.487601 0
|
||||
759 C -14.0749 22.4997 0 -1.16334 0.161897 0
|
||||
760 C -13.5883 23.8345 0 2.18367 0.0692344 0
|
||||
761 C -12.1879 24.0815 0 -2.0732 -0.685549 0
|
||||
762 C -15.5346 18.495 0 816.105 436.663 0
|
||||
763 C -15.048 19.8299 0 0.599902 -13.25 0
|
||||
764 C -13.6476 20.0768 0 0.239857 -0.745718 0
|
||||
765 C -13.1611 21.4117 0 0.0375641 0.00793281 0
|
||||
766 C -11.7607 21.6586 0 -0.0379016 -0.00435439 0
|
||||
767 C -11.2741 22.9935 0 1.03656 0.554241 0
|
||||
768 C -9.87366 23.2404 0 0.326007 1.05781 0
|
||||
769 C -9.38707 24.5753 0 -0.875852 -0.942531 0
|
||||
770 C -14.6208 17.4071 0 -2.52577 -4.62073 0
|
||||
771 C -13.2204 17.654 0 -0.0711049 0.734825 0
|
||||
772 C -12.7338 18.9889 0 0.0380613 0.00440647 0
|
||||
773 C -11.3334 19.2358 0 -0.0390196 -0.00557038 0
|
||||
774 C -10.8469 20.5707 0 0.0404181 0.00573222 0
|
||||
775 C -9.44646 20.8176 0 -0.0391033 -0.00449742 0
|
||||
776 C -8.95986 22.1525 0 0.0637063 0.0757986 0
|
||||
777 C -7.55946 22.3994 0 -1.10033 0.242775 0
|
||||
778 C -7.07287 23.7343 0 3.07679 -0.08909 0
|
||||
779 C -5.67247 23.9812 0 1.08044 13.2345 0
|
||||
780 C -14.1936 14.9843 0 -0.693205 -3.97974 0
|
||||
781 C -12.7932 15.2312 0 -0.196197 0.818197 0
|
||||
782 C -12.3066 16.5661 0 0.0380138 0.00431011 0
|
||||
783 C -10.9062 16.813 0 -0.038789 -0.003772 0
|
||||
784 C -10.4196 18.1479 0 0.0359729 0.00424741 0
|
||||
785 C -9.01925 18.3948 0 -0.0359874 -0.00413598 0
|
||||
786 C -8.53265 19.7297 0 0.0373356 0.00442158 0
|
||||
787 C -7.13226 19.9766 0 -0.0374419 -0.00456993 0
|
||||
788 C -6.64566 21.3115 0 0.651565 0.112424 0
|
||||
789 C -5.24527 21.5584 0 -0.305865 -1.61617 0
|
||||
790 C -4.75867 22.8933 0 3.00863 -20.316 0
|
||||
791 C -12.366 12.8084 0 22.2806 5.81382 0
|
||||
792 C -11.8794 14.1433 0 0.43986 -0.193013 0
|
||||
793 C -10.479 14.3902 0 -0.0391417 -0.00483192 0
|
||||
794 C -9.99244 15.7251 0 0.0391293 0.00410315 0
|
||||
795 C -8.59204 15.972 0 -0.0380477 -0.00434568 0
|
||||
796 C -8.10545 17.3069 0 0.0380947 0.00450046 0
|
||||
797 C -6.70505 17.5538 0 0.163483 0.21843 0
|
||||
798 C -6.21845 18.8887 0 0.435048 -0.382843 0
|
||||
799 C -4.81806 19.1356 0 5.29632 -0.993255 0
|
||||
800 C -4.33146 20.4705 0 1.78529 2.38635 0
|
||||
801 C -11.9388 10.3856 0 132.699 28.5587 0
|
||||
802 C -11.4522 11.7205 0 1.77724 -0.536036 0
|
||||
803 C -10.0518 11.9674 0 -0.0547874 -0.0369289 0
|
||||
804 C -9.56523 13.3023 0 0.038971 0.00409787 0
|
||||
805 C -8.16483 13.5492 0 -0.0366344 -0.00690875 0
|
||||
806 C -7.67824 14.8841 0 0.00868837 -1.12837 0
|
||||
807 C -6.27784 15.131 0 -0.776056 1.15262 0
|
||||
808 C -5.79125 16.4659 0 6.19263 0.912834 0
|
||||
809 C -11.025 9.29764 0 -0.966505 -0.964756 0
|
||||
810 C -9.62462 9.54457 0 -1.08931 -0.788861 0
|
||||
811 C -9.13802 10.8794 0 0.037752 0.00975035 0
|
||||
812 C -7.73763 11.1264 0 -0.0102446 0.134406 0
|
||||
813 C -7.25103 12.4612 0 -0.0352928 0.765642 0
|
||||
814 C -5.85063 12.7082 0 2.30137 -2.01968 0
|
||||
815 C -5.36404 14.043 0 -5318.31 -1978.95 0
|
||||
816 C -10.5978 6.87482 0 3.68443 -0.853049 0
|
||||
817 C -9.19741 7.12175 0 -1.7666 0.0341022 0
|
||||
818 C -8.71081 8.45662 0 0.308284 -0.188258 0
|
||||
819 C -7.31042 8.70355 0 2.38123 1.09231 0
|
||||
820 C -6.82382 10.0384 0 3.58663 1.93884 0
|
||||
821 C -8.7702 4.69894 0 -2.66491 0.897004 0
|
||||
822 C -8.28361 6.03381 0 1.48813 1.8601 0
|
||||
823 C -8.34299 2.27612 0 -6.80696 69.5753 0
|
||||
824 C -19.4159 -20.9106 0 -5.01618 2.45463 0
|
||||
825 C -18.9293 -19.5757 0 -0.72953 6.65201 0
|
||||
826 C -17.5289 -19.3288 0 1.22345 3.92232 0
|
||||
827 C -17.0423 -17.9939 0 4.97855 -4.99913 0
|
||||
828 C -15.6419 -17.747 0 1.25285 4.52347 0
|
||||
829 C -15.1553 -16.4121 0 -1.96582 -5.71733 0
|
||||
830 C -13.7549 -16.1652 0 4.66063 1.88547 0
|
||||
831 C -18.9887 -23.3334 0 -2.12668 2.04206 0
|
||||
832 C -18.5021 -21.9985 0 1.28738 1.41151 0
|
||||
833 C -17.1017 -21.7516 0 -0.0380457 -0.00432697 0
|
||||
834 C -16.6151 -20.4167 0 0.0369907 0.0054005 0
|
||||
835 C -15.2147 -20.1698 0 -0.0378602 -0.00446554 0
|
||||
836 C -14.7281 -18.8349 0 0.0327255 0.00909412 0
|
||||
837 C -13.3277 -18.588 0 -0.0378719 -0.00454031 0
|
||||
838 C -12.8411 -17.2531 0 -0.287904 1.12311 0
|
||||
839 C -11.4407 -17.0062 0 -0.536723 0.3823 0
|
||||
840 C -10.9541 -15.6713 0 -4.94923 -2.52966 0
|
||||
841 C -9.55373 -15.4244 0 0.73077 -121.656 0
|
||||
842 C -18.0749 -24.4213 0 1.23896 0.802084 0
|
||||
843 C -16.6745 -24.1744 0 -2.18196 -0.0654906 0
|
||||
844 C -16.1879 -22.8395 0 1.16349 -0.168376 0
|
||||
845 C -14.7875 -22.5926 0 -1.03647 -0.551847 0
|
||||
846 C -14.3009 -21.2577 0 0.0379116 0.0045915 0
|
||||
847 C -12.9005 -21.0108 0 -0.0378915 -0.00451085 0
|
||||
848 C -12.4139 -19.6759 0 0.0378705 0.00442542 0
|
||||
849 C -11.0135 -19.429 0 -0.037922 -0.00435172 0
|
||||
850 C -10.5269 -18.0941 0 0.0372482 0.00409104 0
|
||||
851 C -9.12652 -17.8472 0 -0.0402128 -0.000109823 0
|
||||
852 C -8.63993 -16.5123 0 -0.480745 1.03171 0
|
||||
853 C -7.23953 -16.2654 0 2.31664 0.311545 0
|
||||
854 C -13.8737 -23.6805 0 0.613573 1.55283 0
|
||||
855 C -12.4733 -23.4336 0 -0.621552 -1.60626 0
|
||||
856 C -11.9867 -22.0987 0 0.0380978 0.00482912 0
|
||||
857 C -10.5863 -21.8518 0 -0.038096 -0.00428031 0
|
||||
858 C -10.0997 -20.5169 0 0.0374987 0.00426707 0
|
||||
859 C -8.69931 -20.27 0 -0.0375294 -0.00452934 0
|
||||
860 C -8.21272 -18.9351 0 0.049812 0.0261213 0
|
||||
861 C -6.81232 -18.6882 0 -0.961676 -2.62334 0
|
||||
862 C -6.32573 -17.3533 0 -23.0858 9.93327 0
|
||||
863 C -11.5595 -24.5215 0 2.07452 0.682622 0
|
||||
864 C -10.1591 -24.2746 0 -2.18206 -0.0654735 0
|
||||
865 C -9.6725 -22.9397 0 1.16304 -0.168487 0
|
||||
866 C -8.27211 -22.6928 0 -1.03437 -0.554111 0
|
||||
867 C -7.78551 -21.3579 0 0.0377664 0.00436109 0
|
||||
868 C -6.38511 -21.111 0 0.10607 -0.922013 0
|
||||
869 C -5.89852 -19.7761 0 0.816464 -1.55164 0
|
||||
870 C -7.3583 -23.7808 0 2.07272 0.685737 0
|
||||
871 C -5.95791 -23.5338 0 -3.05312 -0.94795 0
|
||||
872 C -5.47131 -22.199 0 3.12921 -1.33482 0
|
||||
1762
docs/midterm_pres/output/pres_multi_relaxed.xyz
Executable file
1762
docs/midterm_pres/output/pres_multi_relaxed.xyz
Executable file
File diff suppressed because it is too large
Load Diff
BIN
docs/midterm_pres/polycrystal.jpg
Executable file
BIN
docs/midterm_pres/polycrystal.jpg
Executable file
Binary file not shown.
|
After Width: | Height: | Size: 231 KiB |
48
docs/midterm_pres/pres_multi.in
Executable file
48
docs/midterm_pres/pres_multi.in
Executable file
@ -0,0 +1,48 @@
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary m m m
|
||||
|
||||
read_data pres_multi.input
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 1
|
||||
|
||||
pair_style sedrebo 0.0 0 0
|
||||
|
||||
pair_coeff * * ../../potentials/ch.sedrebo C
|
||||
|
||||
|
||||
|
||||
compute atomicEpair all pe/atom pair
|
||||
|
||||
#group boundaryatoms id <> 1 48
|
||||
#group central id 109
|
||||
|
||||
#fix edge boundaryatoms setforce 0.0 0.0 0.0
|
||||
#fix center central setforce 0.0 0.0 0.0
|
||||
|
||||
#fix relax all setforce NULL NULL 0.0
|
||||
|
||||
velocity all create 0. 761341
|
||||
|
||||
compute sigma all stress/atom
|
||||
compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
|
||||
variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)
|
||||
|
||||
|
||||
|
||||
timestep 0.0002
|
||||
thermo 1
|
||||
thermo_style custom step temp pe etotal ke epair press v_p2
|
||||
|
||||
thermo_modify format float %.10f
|
||||
|
||||
|
||||
dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
|
||||
dump_modify RDUMP sort id
|
||||
|
||||
#fix 1 all langevin 300 300 0.1 254305
|
||||
minimize 1.0e-12 1.0e-6 10000 600000
|
||||
min_style cg
|
||||
#fix 2 all nve
|
||||
#run 1000
|
||||
888
docs/midterm_pres/pres_multi.input
Executable file
888
docs/midterm_pres/pres_multi.input
Executable file
@ -0,0 +1,888 @@
|
||||
LAMMPS Input file created by Polygraphene
|
||||
|
||||
872 atoms
|
||||
|
||||
1 atom types
|
||||
|
||||
-30 30 xlo xhi
|
||||
-25 25 ylo yhi
|
||||
-1 1 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 -4.0985 16.7869 0
|
||||
2 1 -3.58869 18.113 0
|
||||
3 1 -5.11814 14.1345 0
|
||||
4 1 -3.71364 14.357 0
|
||||
5 1 -3.20383 15.6831 0
|
||||
6 1 -1.79933 15.9056 0
|
||||
7 1 -5.2431 10.3784 0
|
||||
8 1 -4.73328 11.7046 0
|
||||
9 1 -3.32879 11.9271 0
|
||||
10 1 -2.81897 13.2532 0
|
||||
11 1 -1.41448 13.4757 0
|
||||
12 1 -0.904659 14.8019 0
|
||||
13 1 -6.77255 6.39991 0
|
||||
14 1 -6.26273 7.72608 0
|
||||
15 1 -4.85824 7.94853 0
|
||||
16 1 -4.34842 9.27471 0
|
||||
17 1 -2.94393 9.49716 0
|
||||
18 1 -2.43411 10.8233 0
|
||||
19 1 -1.02962 11.0458 0
|
||||
20 1 -0.519801 12.372 0
|
||||
21 1 -7.79218 3.74756 0
|
||||
22 1 -6.38769 3.97 0
|
||||
23 1 -5.87787 5.29618 0
|
||||
24 1 -4.47338 5.51863 0
|
||||
25 1 -3.96356 6.84481 0
|
||||
26 1 -2.55907 7.06726 0
|
||||
27 1 -2.04925 8.39343 0
|
||||
28 1 -0.644759 8.61588 0
|
||||
29 1 -0.134942 9.94206 0
|
||||
30 1 1.26955 10.1645 0
|
||||
31 1 -7.91714 -0.00852291 0
|
||||
32 1 -7.40732 1.31765 0
|
||||
33 1 -6.00283 1.5401 0
|
||||
34 1 -5.49301 2.86628 0
|
||||
35 1 -4.08852 3.08873 0
|
||||
36 1 -3.5787 4.4149 0
|
||||
37 1 -2.17421 4.63735 0
|
||||
38 1 -1.66439 5.96353 0
|
||||
39 1 -0.2599 6.18598 0
|
||||
40 1 0.249917 7.51216 0
|
||||
41 1 1.65441 7.73461 0
|
||||
42 1 -7.53228 -2.43843 0
|
||||
43 1 -7.02246 -1.11225 0
|
||||
44 1 -5.61797 -0.889799 0
|
||||
45 1 -5.10815 0.436377 0
|
||||
46 1 -3.70366 0.658827 0
|
||||
47 1 -3.19384 1.985 0
|
||||
48 1 -1.78935 2.20745 0
|
||||
49 1 -1.27953 3.53363 0
|
||||
50 1 0.124958 3.75608 0
|
||||
51 1 0.634775 5.08225 0
|
||||
52 1 2.03927 5.3047 0
|
||||
53 1 2.54909 6.63088 0
|
||||
54 1 -7.14742 -4.86833 0
|
||||
55 1 -6.63761 -3.54215 0
|
||||
56 1 -5.23311 -3.3197 0
|
||||
57 1 -4.7233 -1.99353 0
|
||||
58 1 -3.3188 -1.77108 0
|
||||
59 1 -2.80899 -0.4449 0
|
||||
60 1 -1.40449 -0.22245 0
|
||||
61 1 -0.894676 1.10373 0
|
||||
62 1 0.509817 1.32618 0
|
||||
63 1 1.01963 2.65235 0
|
||||
64 1 2.42413 2.8748 0
|
||||
65 1 2.93394 4.20098 0
|
||||
66 1 -6.76256 -7.29823 0
|
||||
67 1 -6.25275 -5.97205 0
|
||||
68 1 -4.84825 -5.7496 0
|
||||
69 1 -4.33844 -4.42343 0
|
||||
70 1 -2.93394 -4.20098 0
|
||||
71 1 -2.42413 -2.8748 0
|
||||
72 1 -1.01963 -2.65235 0
|
||||
73 1 -0.509817 -1.32618 0
|
||||
74 1 0.894676 -1.10373 0
|
||||
75 1 1.40449 0.22245 0
|
||||
76 1 -6.37771 -9.72813 0
|
||||
77 1 -5.86789 -8.40196 0
|
||||
78 1 -4.4634 -8.17951 0
|
||||
79 1 -3.95358 -6.85333 0
|
||||
80 1 -2.03927 -5.3047 0
|
||||
81 1 -22.2301 24.0748 0
|
||||
82 1 -23.191 19.9221 0
|
||||
83 1 -22.8707 21.3063 0
|
||||
84 1 -21.5108 21.7221 0
|
||||
85 1 -21.1906 23.1063 0
|
||||
86 1 -19.8307 23.5221 0
|
||||
87 1 -22.4717 17.5694 0
|
||||
88 1 -22.1514 18.9536 0
|
||||
89 1 -20.7916 19.3694 0
|
||||
90 1 -20.4713 20.7536 0
|
||||
91 1 -19.1114 21.1694 0
|
||||
92 1 -18.7911 22.5536 0
|
||||
93 1 -23.4326 13.4168 0
|
||||
94 1 -23.1123 14.801 0
|
||||
95 1 -21.7524 15.2167 0
|
||||
96 1 -21.4321 16.601 0
|
||||
97 1 -20.0723 17.0167 0
|
||||
98 1 -19.752 18.4009 0
|
||||
99 1 -18.3921 18.8167 0
|
||||
100 1 -18.0718 20.2009 0
|
||||
101 1 -22.7133 11.0641 0
|
||||
102 1 -22.393 12.4483 0
|
||||
103 1 -21.0331 12.864 0
|
||||
104 1 -20.7128 14.2483 0
|
||||
105 1 -19.353 14.664 0
|
||||
106 1 -19.0327 16.0482 0
|
||||
107 1 -17.6728 16.464 0
|
||||
108 1 -17.3525 17.8482 0
|
||||
109 1 -15.9927 18.264 0
|
||||
110 1 -23.3539 8.29562 0
|
||||
111 1 -21.994 8.71137 0
|
||||
112 1 -21.6737 10.0956 0
|
||||
113 1 -20.3138 10.5113 0
|
||||
114 1 -19.9936 11.8956 0
|
||||
115 1 -18.6337 12.3113 0
|
||||
116 1 -18.3134 13.6955 0
|
||||
117 1 -16.9535 14.1113 0
|
||||
118 1 -16.6332 15.4955 0
|
||||
119 1 -15.2734 15.9113 0
|
||||
120 1 -22.9549 4.5587 0
|
||||
121 1 -22.6346 5.94293 0
|
||||
122 1 -21.2747 6.35868 0
|
||||
123 1 -20.9544 7.7429 0
|
||||
124 1 -19.5945 8.15865 0
|
||||
125 1 -19.2743 9.54288 0
|
||||
126 1 -17.9144 9.95863 0
|
||||
127 1 -17.5941 11.3429 0
|
||||
128 1 -16.2342 11.7586 0
|
||||
129 1 -15.914 13.1428 0
|
||||
130 1 -14.5541 13.5586 0
|
||||
131 1 -22.2356 2.20601 0
|
||||
132 1 -21.9153 3.59023 0
|
||||
133 1 -20.5554 4.00599 0
|
||||
134 1 -20.2351 5.39021 0
|
||||
135 1 -18.8753 5.80596 0
|
||||
136 1 -18.555 7.19018 0
|
||||
137 1 -17.1951 7.60594 0
|
||||
138 1 -16.8748 8.99016 0
|
||||
139 1 -15.515 9.40591 0
|
||||
140 1 -15.1947 10.7901 0
|
||||
141 1 -13.8348 11.2059 0
|
||||
142 1 -13.5145 12.5901 0
|
||||
143 1 -22.8761 -0.562434 0
|
||||
144 1 -21.5163 -0.146681 0
|
||||
145 1 -21.196 1.23754 0
|
||||
146 1 -19.8361 1.65329 0
|
||||
147 1 -19.5158 3.03752 0
|
||||
148 1 -18.156 3.45327 0
|
||||
149 1 -17.8357 4.83749 0
|
||||
150 1 -16.4758 5.25324 0
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544 1 1.59285 -4.86776 0
|
||||
545 1 3.01399 -4.81813 0
|
||||
546 1 3.68162 -3.56397 0
|
||||
547 1 5.10276 -3.51434 0
|
||||
548 1 5.77039 -2.26018 0
|
||||
549 1 7.19153 -2.21056 0
|
||||
550 1 7.85917 -0.956397 0
|
||||
551 1 9.2803 -0.90677 0
|
||||
552 1 9.94794 0.34739 0
|
||||
553 1 11.3691 0.397017 0
|
||||
554 1 12.0367 1.65118 0
|
||||
555 1 13.4578 1.7008 0
|
||||
556 1 14.1255 2.95496 0
|
||||
557 1 15.5466 3.00459 0
|
||||
558 1 16.2142 4.25875 0
|
||||
559 1 17.6354 4.30838 0
|
||||
560 1 18.303 5.56254 0
|
||||
561 1 19.7242 5.61216 0
|
||||
562 1 -7.34401 -13.7958 0
|
||||
563 1 -6.67637 -12.5416 0
|
||||
564 1 -5.25524 -12.492 0
|
||||
565 1 -4.5876 -11.2378 0
|
||||
566 1 -3.16647 -11.1882 0
|
||||
567 1 -2.49883 -9.93402 0
|
||||
568 1 -1.0777 -9.8844 0
|
||||
569 1 -0.410059 -8.63024 0
|
||||
570 1 1.01107 -8.58061 0
|
||||
571 1 1.67871 -7.32645 0
|
||||
572 1 3.09985 -7.27682 0
|
||||
573 1 3.76748 -6.02266 0
|
||||
574 1 5.18862 -5.97304 0
|
||||
575 1 5.85625 -4.71888 0
|
||||
576 1 7.27739 -4.66925 0
|
||||
577 1 7.94502 -3.41509 0
|
||||
578 1 9.36616 -3.36546 0
|
||||
579 1 10.0338 -2.1113 0
|
||||
580 1 11.4549 -2.06168 0
|
||||
581 1 12.1226 -0.807516 0
|
||||
582 1 13.5437 -0.757889 0
|
||||
583 1 14.2113 0.496271 0
|
||||
584 1 15.6325 0.545898 0
|
||||
585 1 16.3001 1.80006 0
|
||||
586 1 17.7212 1.84968 0
|
||||
587 1 18.3889 3.10384 0
|
||||
588 1 19.81 3.15347 0
|
||||
589 1 20.4777 4.40763 0
|
||||
590 1 -6.59051 -15.0003 0
|
||||
591 1 -5.16938 -14.9507 0
|
||||
592 1 -4.50174 -13.6965 0
|
||||
593 1 -3.08061 -13.6469 0
|
||||
594 1 -2.41297 -12.3927 0
|
||||
595 1 -0.991837 -12.3431 0
|
||||
596 1 -0.324199 -11.0889 0
|
||||
597 1 1.09693 -11.0393 0
|
||||
598 1 1.76457 -9.78514 0
|
||||
599 1 3.18571 -9.73552 0
|
||||
600 1 3.85334 -8.48136 0
|
||||
601 1 5.27448 -8.43173 0
|
||||
602 1 5.94211 -7.17757 0
|
||||
603 1 7.36325 -7.12794 0
|
||||
604 1 8.03088 -5.87378 0
|
||||
605 1 9.45202 -5.82416 0
|
||||
606 1 10.1197 -4.57 0
|
||||
607 1 11.5408 -4.52037 0
|
||||
608 1 12.2084 -3.26621 0
|
||||
609 1 13.6296 -3.21658 0
|
||||
610 1 14.2972 -1.96242 0
|
||||
611 1 15.7183 -1.91279 0
|
||||
612 1 16.386 -0.658635 0
|
||||
613 1 17.8071 -0.609008 0
|
||||
614 1 18.4747 0.645152 0
|
||||
615 1 19.8959 0.694779 0
|
||||
616 1 20.5635 1.94894 0
|
||||
617 1 21.9846 1.99857 0
|
||||
618 1 -4.41588 -16.1552 0
|
||||
619 1 -2.99475 -16.1056 0
|
||||
620 1 -2.32711 -14.8514 0
|
||||
621 1 -0.905977 -14.8018 0
|
||||
622 1 -0.23834 -13.5476 0
|
||||
623 1 1.18279 -13.498 0
|
||||
624 1 1.85043 -12.2438 0
|
||||
625 1 3.27156 -12.1942 0
|
||||
626 1 3.9392 -10.94 0
|
||||
627 1 5.36034 -10.8904 0
|
||||
628 1 6.02797 -9.63626 0
|
||||
629 1 7.44911 -9.58663 0
|
||||
630 1 8.11674 -8.33247 0
|
||||
631 1 9.53788 -8.28285 0
|
||||
632 1 10.2055 -7.02869 0
|
||||
633 1 11.6266 -6.97906 0
|
||||
634 1 12.2943 -5.7249 0
|
||||
635 1 13.7154 -5.67527 0
|
||||
636 1 14.3831 -4.42111 0
|
||||
637 1 15.8042 -4.37149 0
|
||||
638 1 16.4718 -3.11733 0
|
||||
639 1 17.893 -3.0677 0
|
||||
640 1 18.5606 -1.81354 0
|
||||
641 1 19.9817 -1.76391 0
|
||||
642 1 20.6494 -0.509753 0
|
||||
643 1 22.0705 -0.460126 0
|
||||
644 1 22.7381 0.794033 0
|
||||
645 1 -0.152481 -16.0063 0
|
||||
646 1 1.26865 -15.9567 0
|
||||
647 1 1.93629 -14.7025 0
|
||||
648 1 3.35742 -14.6529 0
|
||||
649 1 4.02506 -13.3987 0
|
||||
650 1 5.4462 -13.3491 0
|
||||
651 1 6.11383 -12.095 0
|
||||
652 1 7.53497 -12.0453 0
|
||||
653 1 8.2026 -10.7912 0
|
||||
654 1 9.62374 -10.7415 0
|
||||
655 1 10.2914 -9.48738 0
|
||||
656 1 11.7125 -9.43775 0
|
||||
657 1 12.3801 -8.18359 0
|
||||
658 1 13.8013 -8.13397 0
|
||||
659 1 14.4689 -6.87981 0
|
||||
660 1 15.8901 -6.83018 0
|
||||
661 1 16.5577 -5.57602 0
|
||||
662 1 17.9788 -5.52639 0
|
||||
663 1 18.6465 -4.27223 0
|
||||
664 1 20.0676 -4.22261 0
|
||||
665 1 20.7352 -2.96845 0
|
||||
666 1 22.1564 -2.91882 0
|
||||
667 1 22.824 -1.66466 0
|
||||
668 1 2.02215 -17.1612 0
|
||||
669 1 3.44328 -17.1116 0
|
||||
670 1 4.11092 -15.8574 0
|
||||
671 1 5.53205 -15.8078 0
|
||||
672 1 6.19969 -14.5536 0
|
||||
673 1 7.62083 -14.504 0
|
||||
674 1 8.28846 -13.2499 0
|
||||
675 1 9.7096 -13.2002 0
|
||||
676 1 10.3772 -11.9461 0
|
||||
677 1 11.7984 -11.8964 0
|
||||
678 1 12.466 -10.6423 0
|
||||
679 1 13.8871 -10.5927 0
|
||||
680 1 14.5548 -9.3385 0
|
||||
681 1 15.9759 -9.28887 0
|
||||
682 1 16.6435 -8.03471 0
|
||||
683 1 18.0647 -7.98508 0
|
||||
684 1 18.7323 -6.73093 0
|
||||
685 1 20.1535 -6.6813 0
|
||||
686 1 20.8211 -5.42714 0
|
||||
687 1 22.2422 -5.37751 0
|
||||
688 1 22.9099 -4.12335 0
|
||||
689 1 5.61791 -18.2665 0
|
||||
690 1 6.28555 -17.0123 0
|
||||
691 1 7.70668 -16.9627 0
|
||||
692 1 8.37432 -15.7086 0
|
||||
693 1 9.79546 -15.6589 0
|
||||
694 1 10.4631 -14.4048 0
|
||||
695 1 11.8842 -14.3551 0
|
||||
696 1 12.5519 -13.101 0
|
||||
697 1 13.973 -13.0514 0
|
||||
698 1 14.6406 -11.7972 0
|
||||
699 1 16.0618 -11.7476 0
|
||||
700 1 16.7294 -10.4934 0
|
||||
701 1 18.1505 -10.4438 0
|
||||
702 1 18.8182 -9.18962 0
|
||||
703 1 20.2393 -9.13999 0
|
||||
704 1 20.9069 -7.88583 0
|
||||
705 1 22.3281 -7.8362 0
|
||||
706 1 22.9957 -6.58204 0
|
||||
707 1 8.46018 -18.1672 0
|
||||
708 1 9.88132 -18.1176 0
|
||||
709 1 10.549 -16.8635 0
|
||||
710 1 11.9701 -16.8138 0
|
||||
711 1 12.6377 -15.5597 0
|
||||
712 1 14.0589 -15.51 0
|
||||
713 1 14.7265 -14.2559 0
|
||||
714 1 16.1476 -14.2063 0
|
||||
715 1 16.8153 -12.9521 0
|
||||
716 1 18.2364 -12.9025 0
|
||||
717 1 18.904 -11.6483 0
|
||||
718 1 20.3252 -11.5987 0
|
||||
719 1 20.9928 -10.3445 0
|
||||
720 1 22.4139 -10.2949 0
|
||||
721 1 23.0816 -9.04074 0
|
||||
722 1 10.6348 -19.3222 0
|
||||
723 1 12.0559 -19.2725 0
|
||||
724 1 12.7236 -18.0184 0
|
||||
725 1 14.1447 -17.9687 0
|
||||
726 1 14.8124 -16.7146 0
|
||||
727 1 16.2335 -16.6649 0
|
||||
728 1 16.9011 -15.4108 0
|
||||
729 1 18.3223 -15.3612 0
|
||||
730 1 18.9899 -14.107 0
|
||||
731 1 20.411 -14.0574 0
|
||||
732 1 21.0787 -12.8032 0
|
||||
733 1 22.4998 -12.7536 0
|
||||
734 1 23.1674 -11.4994 0
|
||||
735 1 14.8982 -19.1733 0
|
||||
736 1 16.3193 -19.1236 0
|
||||
737 1 16.987 -17.8695 0
|
||||
738 1 18.4081 -17.8199 0
|
||||
739 1 19.0758 -16.5657 0
|
||||
740 1 20.4969 -16.5161 0
|
||||
741 1 21.1645 -15.2619 0
|
||||
742 1 22.5857 -15.2123 0
|
||||
743 1 23.2533 -13.9581 0
|
||||
744 1 17.0728 -20.3282 0
|
||||
745 1 18.494 -20.2785 0
|
||||
746 1 19.1616 -19.0244 0
|
||||
747 1 20.5827 -18.9748 0
|
||||
748 1 21.2504 -17.7206 0
|
||||
749 1 22.6715 -17.671 0
|
||||
750 1 23.3392 -16.4168 0
|
||||
751 1 20.6686 -21.4335 0
|
||||
752 1 21.3362 -20.1793 0
|
||||
753 1 22.7574 -20.1297 0
|
||||
754 1 23.425 -18.8755 0
|
||||
755 1 -17.7894 23.0937 0
|
||||
756 1 -16.3891 23.3407 0
|
||||
757 1 -15.9618 20.9179 0
|
||||
758 1 -15.4753 22.2527 0
|
||||
759 1 -14.0749 22.4997 0
|
||||
760 1 -13.5883 23.8345 0
|
||||
761 1 -12.1879 24.0815 0
|
||||
762 1 -15.5346 18.495 0
|
||||
763 1 -15.048 19.8299 0
|
||||
764 1 -13.6476 20.0768 0
|
||||
765 1 -13.1611 21.4117 0
|
||||
766 1 -11.7607 21.6586 0
|
||||
767 1 -11.2741 22.9935 0
|
||||
768 1 -9.87366 23.2404 0
|
||||
769 1 -9.38707 24.5753 0
|
||||
770 1 -14.6208 17.4071 0
|
||||
771 1 -13.2204 17.654 0
|
||||
772 1 -12.7338 18.9889 0
|
||||
773 1 -11.3334 19.2358 0
|
||||
774 1 -10.8469 20.5707 0
|
||||
775 1 -9.44646 20.8176 0
|
||||
776 1 -8.95986 22.1525 0
|
||||
777 1 -7.55946 22.3994 0
|
||||
778 1 -7.07287 23.7343 0
|
||||
779 1 -5.67247 23.9812 0
|
||||
780 1 -14.1936 14.9843 0
|
||||
781 1 -12.7932 15.2312 0
|
||||
782 1 -12.3066 16.5661 0
|
||||
783 1 -10.9062 16.813 0
|
||||
784 1 -10.4196 18.1479 0
|
||||
785 1 -9.01925 18.3948 0
|
||||
786 1 -8.53265 19.7297 0
|
||||
787 1 -7.13226 19.9766 0
|
||||
788 1 -6.64566 21.3115 0
|
||||
789 1 -5.24527 21.5584 0
|
||||
790 1 -4.75867 22.8933 0
|
||||
791 1 -12.366 12.8084 0
|
||||
792 1 -11.8794 14.1433 0
|
||||
793 1 -10.479 14.3902 0
|
||||
794 1 -9.99244 15.7251 0
|
||||
795 1 -8.59204 15.972 0
|
||||
796 1 -8.10545 17.3069 0
|
||||
797 1 -6.70505 17.5538 0
|
||||
798 1 -6.21845 18.8887 0
|
||||
799 1 -4.81806 19.1356 0
|
||||
800 1 -4.33146 20.4705 0
|
||||
801 1 -11.9388 10.3856 0
|
||||
802 1 -11.4522 11.7205 0
|
||||
803 1 -10.0518 11.9674 0
|
||||
804 1 -9.56523 13.3023 0
|
||||
805 1 -8.16483 13.5492 0
|
||||
806 1 -7.67824 14.8841 0
|
||||
807 1 -6.27784 15.131 0
|
||||
808 1 -5.79125 16.4659 0
|
||||
809 1 -11.025 9.29764 0
|
||||
810 1 -9.62462 9.54457 0
|
||||
811 1 -9.13802 10.8794 0
|
||||
812 1 -7.73763 11.1264 0
|
||||
813 1 -7.25103 12.4612 0
|
||||
814 1 -5.85063 12.7082 0
|
||||
815 1 -5.36404 14.043 0
|
||||
816 1 -10.5978 6.87482 0
|
||||
817 1 -9.19741 7.12175 0
|
||||
818 1 -8.71081 8.45662 0
|
||||
819 1 -7.31042 8.70355 0
|
||||
820 1 -6.82382 10.0384 0
|
||||
821 1 -8.7702 4.69894 0
|
||||
822 1 -8.28361 6.03381 0
|
||||
823 1 -8.34299 2.27612 0
|
||||
824 1 -19.4159 -20.9106 0
|
||||
825 1 -18.9293 -19.5757 0
|
||||
826 1 -17.5289 -19.3288 0
|
||||
827 1 -17.0423 -17.9939 0
|
||||
828 1 -15.6419 -17.747 0
|
||||
829 1 -15.1553 -16.4121 0
|
||||
830 1 -13.7549 -16.1652 0
|
||||
831 1 -18.9887 -23.3334 0
|
||||
832 1 -18.5021 -21.9985 0
|
||||
833 1 -17.1017 -21.7516 0
|
||||
834 1 -16.6151 -20.4167 0
|
||||
835 1 -15.2147 -20.1698 0
|
||||
836 1 -14.7281 -18.8349 0
|
||||
837 1 -13.3277 -18.588 0
|
||||
838 1 -12.8411 -17.2531 0
|
||||
839 1 -11.4407 -17.0062 0
|
||||
840 1 -10.9541 -15.6713 0
|
||||
841 1 -9.55373 -15.4244 0
|
||||
842 1 -18.0749 -24.4213 0
|
||||
843 1 -16.6745 -24.1744 0
|
||||
844 1 -16.1879 -22.8395 0
|
||||
845 1 -14.7875 -22.5926 0
|
||||
846 1 -14.3009 -21.2577 0
|
||||
847 1 -12.9005 -21.0108 0
|
||||
848 1 -12.4139 -19.6759 0
|
||||
849 1 -11.0135 -19.429 0
|
||||
850 1 -10.5269 -18.0941 0
|
||||
851 1 -9.12652 -17.8472 0
|
||||
852 1 -8.63993 -16.5123 0
|
||||
853 1 -7.23953 -16.2654 0
|
||||
854 1 -13.8737 -23.6805 0
|
||||
855 1 -12.4733 -23.4336 0
|
||||
856 1 -11.9867 -22.0987 0
|
||||
857 1 -10.5863 -21.8518 0
|
||||
858 1 -10.0997 -20.5169 0
|
||||
859 1 -8.69931 -20.27 0
|
||||
860 1 -8.21272 -18.9351 0
|
||||
861 1 -6.81232 -18.6882 0
|
||||
862 1 -6.32573 -17.3533 0
|
||||
863 1 -11.5595 -24.5215 0
|
||||
864 1 -10.1591 -24.2746 0
|
||||
865 1 -9.6725 -22.9397 0
|
||||
866 1 -8.27211 -22.6928 0
|
||||
867 1 -7.78551 -21.3579 0
|
||||
868 1 -6.38511 -21.111 0
|
||||
869 1 -5.89852 -19.7761 0
|
||||
870 1 -7.3583 -23.7808 0
|
||||
871 1 -5.95791 -23.5338 0
|
||||
872 1 -5.47131 -22.199 0
|
||||
48
docs/midterm_pres/pres_multi.input.old
Executable file
48
docs/midterm_pres/pres_multi.input.old
Executable file
@ -0,0 +1,48 @@
|
||||
units metal
|
||||
atom_style atomic
|
||||
boundary m m m
|
||||
|
||||
read_data pres_multi.input
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify delay 1
|
||||
|
||||
pair_style sedrebo 0.0 0 0
|
||||
|
||||
pair_coeff * * ../../potentials/ch.sedrebo C
|
||||
|
||||
|
||||
|
||||
compute atomicEpair all pe/atom pair
|
||||
|
||||
group boundaryatoms id <> 1 48
|
||||
group central id 109
|
||||
|
||||
fix edge boundaryatoms setforce 0.0 0.0 0.0
|
||||
fix center central setforce 0.0 0.0 0.0
|
||||
|
||||
#fix relax all setforce NULL NULL 0.0
|
||||
|
||||
velocity all create 0. 761341
|
||||
|
||||
compute sigma all stress/atom
|
||||
compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
|
||||
variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)
|
||||
|
||||
|
||||
|
||||
timestep 0.0002
|
||||
thermo 1
|
||||
thermo_style custom step temp pe etotal ke epair press v_p2
|
||||
|
||||
thermo_modify format float %.10f
|
||||
|
||||
|
||||
dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
|
||||
dump_modify RDUMP sort id
|
||||
|
||||
#fix 1 all langevin 300 300 0.1 254305
|
||||
minimize 1.0e-12 1.0e-6 10000 600000
|
||||
min_style cg
|
||||
#fix 2 all nve
|
||||
#run 1000
|
||||
1364
docs/midterm_pres/pres_multi.log
Executable file
1364
docs/midterm_pres/pres_multi.log
Executable file
File diff suppressed because it is too large
Load Diff
874
docs/midterm_pres/script_output.xyz
Executable file
874
docs/midterm_pres/script_output.xyz
Executable file
@ -0,0 +1,874 @@
|
||||
872
|
||||
|
||||
C -4.55342 16.7654 0
|
||||
C -4.00673 18.1305 0
|
||||
C -4.77324 14.0873 0
|
||||
C -3.53597 14.4232 0
|
||||
C -3.52507 15.7969 0
|
||||
C -2.30213 16.2869 0
|
||||
C -5.59365 10.2799 0
|
||||
C -5.15061 11.6837 0
|
||||
C -3.62349 11.9592 0
|
||||
C -2.81326 13.2408 0
|
||||
C -1.43487 13.4179 0
|
||||
C -0.751496 14.6586 0
|
||||
C -7.06666 6.23497 0
|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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177
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
124 1 12.46785641 3.752546787 0
|
||||
125 1 12.07394123 5.117109299 0
|
||||
126 1 10.69523716 5.458250046 0
|
||||
127 1 10.30132198 6.822812557 0
|
||||
128 1 8.922618866 7.163953304 0
|
||||
129 1 8.52870369 8.528515816 0
|
||||
130 1 19.75528908 0.6822812557 0
|
||||
131 1 18.37658501 1.023421884 0
|
||||
132 1 17.98266983 2.387984276 0
|
||||
133 1 16.60396576 2.729125023 0
|
||||
134 1 16.21005058 4.093687534 0
|
||||
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|
||||
136 1 14.43743229 5.799390793 0
|
||||
137 1 13.05872917 6.14053154 0
|
||||
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|
||||
139 1 11.28610992 7.846234322 0
|
||||
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|
||||
141 1 20.74007416 1.705703139 0
|
||||
142 1 20.34616089 3.07026577 0
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
153 1 20.93703461 5.458250046 0
|
||||
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|
||||
155 1 19.16441536 7.163953304 0
|
||||
156 1 17.78571129 7.505093575 0
|
||||
157 1 23.69444084 4.775968552 0
|
||||
158 1 23.30052567 6.14053154 0
|
||||
159 1 21.9218235 6.48167181 0
|
||||
160 1 21.52790833 7.846234322 0
|
||||
161 1 20.14920235 8.187375069 0
|
||||
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|
||||
163 1 23.89139938 8.528515816 0
|
||||
164 1 22.51269531 8.869656563 0
|
||||
177
materials/manual_inputs/03/03_3131_type2.input
Executable file
177
materials/manual_inputs/03/03_3131_type2.input
Executable file
@ -0,0 +1,177 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
164 atoms
|
||||
1 atom types
|
||||
0 49.08000183 xlo xhi
|
||||
0 8.869656563 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
153 1 20.93703461 5.458250046 0
|
||||
154 1 19.55833054 5.799390793 0
|
||||
155 1 19.16441536 7.163953304 0
|
||||
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|
||||
157 1 23.69444084 4.775968552 0
|
||||
158 1 23.30052567 6.14053154 0
|
||||
159 1 21.9218235 6.48167181 0
|
||||
160 1 21.52790833 7.846234322 0
|
||||
161 1 20.14920235 8.187375069 0
|
||||
162 1 24.28531456 7.163953304 0
|
||||
163 1 23.89139938 8.528515816 0
|
||||
164 1 22.51269531 8.869656563 0
|
||||
213
materials/manual_inputs/04/04_3232_type1.input
Executable file
213
materials/manual_inputs/04/04_3232_type1.input
Executable file
@ -0,0 +1,213 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
200 atoms
|
||||
1 atom types
|
||||
0 49.78000259 xlo xhi
|
||||
0 10.72289276 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 -0.3895382583 0.5396323204 0
|
||||
2 1 -2.833300591 0.8218137026 0
|
||||
3 1 -1.529960632 1.386176348 0
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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||||
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|
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|
||||
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|
||||
225
materials/manual_inputs/06/06_4141.input
Executable file
225
materials/manual_inputs/06/06_4141.input
Executable file
@ -0,0 +1,225 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
212 atoms
|
||||
1 atom types
|
||||
0 50.25543976 xlo xhi
|
||||
0 11.27313614 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
192 1 22.79157829 4.562936306 0
|
||||
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|
||||
194 1 20.93199158 6.17338419 0
|
||||
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|
||||
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|
||||
197 1 17.67771912 8.052240372 0
|
||||
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|
||||
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|
||||
200 1 15.35323715 11.00472832 0
|
||||
201 1 23.7213707 5.636568069 0
|
||||
202 1 23.25647354 6.978608131 0
|
||||
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|
||||
204 1 21.39688873 8.589056015 0
|
||||
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|
||||
206 1 19.53730392 10.1995039 0
|
||||
207 1 18.14261627 10.46791172 0
|
||||
208 1 24.18626785 8.052240372 0
|
||||
209 1 23.7213707 9.394280434 0
|
||||
210 1 22.32668114 9.662688255 0
|
||||
211 1 21.86178589 11.00472832 0
|
||||
212 1 24.6511631 10.46791172 0
|
||||
293
materials/manual_inputs/07/07_4343.input
Executable file
293
materials/manual_inputs/07/07_4343.input
Executable file
@ -0,0 +1,293 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
280 atoms
|
||||
1 atom types
|
||||
0 50.07999802 xlo xhi
|
||||
0 14.96359634 ylo yhi
|
||||
0 2 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 -1.778945923 0.9331614375 0
|
||||
2 1 -0.4947351813 1.53979373 0
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
14 1 -2.596170902 5.9884305 0
|
||||
15 1 -2.479424715 7.403905869 0
|
||||
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|
||||
273
materials/manual_inputs/08/08_5151.input
Executable file
273
materials/manual_inputs/08/08_5151.input
Executable file
@ -0,0 +1,273 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
260 atoms
|
||||
1 atom types
|
||||
0 50.20599747 xlo xhi
|
||||
0 13.6967001 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
273
materials/manual_inputs/09/09_5151_type2.input
Executable file
273
materials/manual_inputs/09/09_5151_type2.input
Executable file
@ -0,0 +1,273 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
260 atoms
|
||||
1 atom types
|
||||
0 50.01200104 xlo xhi
|
||||
0 13.6967001 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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301
materials/manual_inputs/10/10_5252.input
Executable file
301
materials/manual_inputs/10/10_5252.input
Executable file
@ -0,0 +1,301 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
288 atoms
|
||||
1 atom types
|
||||
0 49.84399796 xlo xhi
|
||||
0 15.36269569 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
337
materials/manual_inputs/11/11_5353_type1.input
Executable file
337
materials/manual_inputs/11/11_5353_type1.input
Executable file
@ -0,0 +1,337 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
324 atoms
|
||||
1 atom types
|
||||
0 50.24000168 xlo xhi
|
||||
0 17.21999931 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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337
materials/manual_inputs/12/12_5353_type2.input
Executable file
337
materials/manual_inputs/12/12_5353_type2.input
Executable file
@ -0,0 +1,337 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
324 atoms
|
||||
1 atom types
|
||||
0 49.72000122 xlo xhi
|
||||
0 17.21999931 ylo yhi
|
||||
0 12.00000095 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
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|
||||
|
||||
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|
||||
|
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373
materials/manual_inputs/13/13_5454.input
Executable file
373
materials/manual_inputs/13/13_5454.input
Executable file
@ -0,0 +1,373 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
360 atoms
|
||||
1 atom types
|
||||
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|
||||
0 19.21321487 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
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|
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321
materials/manual_inputs/14/14_6161_type1.input
Executable file
321
materials/manual_inputs/14/14_6161_type1.input
Executable file
@ -0,0 +1,321 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
308 atoms
|
||||
1 atom types
|
||||
0 50.21099854 xlo xhi
|
||||
0 16.13129807 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
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|
||||
|
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|
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|
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|
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317
materials/manual_inputs/15/15_6161_type2.input
Executable file
317
materials/manual_inputs/15/15_6161_type2.input
Executable file
@ -0,0 +1,317 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
304 atoms
|
||||
1 atom types
|
||||
0 50.4109993 xlo xhi
|
||||
0 16.13129807 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
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||||
|
||||
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|
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|
||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
249
materials/manual_inputs/17/17_4233.input
Executable file
249
materials/manual_inputs/17/17_4233.input
Executable file
@ -0,0 +1,249 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
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|
||||
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|
||||
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|
||||
0 12.8998003 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
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|
||||
|
||||
Atoms
|
||||
|
||||
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||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
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|
||||
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|
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
236 1 22.35532188 11.97840023 0
|
||||
323
materials/manual_inputs/18/18_5344.input
Executable file
323
materials/manual_inputs/18/18_5344.input
Executable file
@ -0,0 +1,323 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
310 atoms
|
||||
1 atom types
|
||||
0 48.70410156 xlo xhi
|
||||
0 17.13170052 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
||||
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|
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|
||||
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|
||||
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||||
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|
||||
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|
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||||
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|
||||
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||||
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|
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||||
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|
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|
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
309 1 23.2928524 14.99022961 0
|
||||
310 1 23.2928524 16.41787148 0
|
||||
335
materials/manual_inputs/19/19_5362.input
Executable file
335
materials/manual_inputs/19/19_5362.input
Executable file
@ -0,0 +1,335 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
322 atoms
|
||||
1 atom types
|
||||
0 49.42539978 xlo xhi
|
||||
0 17.47970009 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
95 1 -8.064448357 13.44588947 0
|
||||
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||||
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||||
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||||
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||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
343
materials/manual_inputs/20/20_7053.input
Executable file
343
materials/manual_inputs/20/20_7053.input
Executable file
@ -0,0 +1,343 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
330 atoms
|
||||
1 atom types
|
||||
0 50.71440125 xlo xhi
|
||||
0 17.22000122 ylo yhi
|
||||
0 12.00000095 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
||||
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|
||||
339
materials/manual_inputs/21/21_7062_type1.input
Executable file
339
materials/manual_inputs/21/21_7062_type1.input
Executable file
@ -0,0 +1,339 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
326 atoms
|
||||
1 atom types
|
||||
0 49.22539902 xlo xhi
|
||||
0 17.47970009 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
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|
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||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
107 1 -19.32670593 5.714502811 0
|
||||
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|
||||
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|
||||
110 1 -17.19188309 8.73982811 0
|
||||
111 1 -15.83336163 9.075974464 0
|
||||
112 1 -15.44521141 10.4205637 0
|
||||
113 1 -14.086689 10.75671101 0
|
||||
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|
||||
115 1 -12.34001637 12.43744659 0
|
||||
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|
||||
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|
||||
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||||
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||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
335
materials/manual_inputs/22/22_7062_type2.input
Executable file
335
materials/manual_inputs/22/22_7062_type2.input
Executable file
@ -0,0 +1,335 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
322 atoms
|
||||
1 atom types
|
||||
0 49.42539978 xlo xhi
|
||||
0 17.47970009 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
||||
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|
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|
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|
||||
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
291
materials/manual_inputs/23/23_4360.input
Executable file
291
materials/manual_inputs/23/23_4360.input
Executable file
@ -0,0 +1,291 @@
|
||||
# LAMMPS data file written by OVITO
|
||||
278 atoms
|
||||
1 atom types
|
||||
0 49.56769943 xlo xhi
|
||||
0 14.86180019 ylo yhi
|
||||
0 12 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
|
||||
Atoms
|
||||
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
139 1 -20.90259933 14.48100471 0
|
||||
140 1 -23.45354652 13.27599525 0
|
||||
141 1 -23.33759499 14.6818409 0
|
||||
142 1 24.82107925 3.469738985e-08 0
|
||||
143 1 20.53084755 3.469738985e-08 0
|
||||
144 1 22.67596436 1.238483191 0
|
||||
145 1 24.10604095 1.238483191 0
|
||||
146 1 16.24061584 3.469738985e-08 0
|
||||
147 1 18.38573265 1.238483191 0
|
||||
148 1 19.81581116 1.238483191 0
|
||||
149 1 20.53084755 2.476966381 0
|
||||
150 1 21.96092606 2.476966381 0
|
||||
151 1 22.67596436 3.715449572 0
|
||||
152 1 24.10604095 3.715449572 0
|
||||
153 1 11.95038605 3.469738985e-08 0
|
||||
154 1 14.0955019 1.238483191 0
|
||||
155 1 15.5255785 1.238483191 0
|
||||
156 1 16.24061584 2.476966381 0
|
||||
157 1 17.67069435 2.476966381 0
|
||||
158 1 18.38573265 3.715449572 0
|
||||
159 1 19.81581116 3.715449572 0
|
||||
160 1 20.53084755 4.953932762 0
|
||||
161 1 21.96092606 4.953932762 0
|
||||
162 1 22.80000114 6.192416191 0
|
||||
163 1 24.39999962 7.5 0
|
||||
164 1 7.660153866 3.469738985e-08 0
|
||||
165 1 9.805270195 1.238483191 0
|
||||
166 1 11.23534679 1.238483191 0
|
||||
167 1 11.95038605 2.476966381 0
|
||||
168 1 13.38046265 2.476966381 0
|
||||
169 1 14.0955019 3.715449572 0
|
||||
170 1 15.5255785 3.715449572 0
|
||||
171 1 16.24061584 4.953932762 0
|
||||
172 1 17.67069435 4.953932762 0
|
||||
173 1 18.38573265 6.192416191 0
|
||||
174 1 19.81581116 6.192416191 0
|
||||
175 1 20.53084755 7.430899143 0
|
||||
176 1 21.96092606 7.430899143 0
|
||||
177 1 22.67596436 8.669382095 0
|
||||
178 1 24.10604095 8.669382095 0
|
||||
179 1 3.369922638 3.469738985e-08 0
|
||||
180 1 5.51503849 1.238483191 0
|
||||
181 1 6.945116043 1.238483191 0
|
||||
182 1 7.660153866 2.476966381 0
|
||||
183 1 9.090230942 2.476966381 0
|
||||
184 1 9.805270195 3.715449572 0
|
||||
185 1 11.23534679 3.715449572 0
|
||||
186 1 11.95038605 4.953932762 0
|
||||
187 1 13.38046265 4.953932762 0
|
||||
188 1 14.0955019 6.192416191 0
|
||||
189 1 15.5255785 6.192416191 0
|
||||
190 1 16.24061584 7.430899143 0
|
||||
191 1 17.67069435 7.430899143 0
|
||||
192 1 18.38573265 8.669382095 0
|
||||
193 1 19.81581116 8.669382095 0
|
||||
194 1 20.53084755 9.907865524 0
|
||||
195 1 21.96092606 9.907865524 0
|
||||
196 1 22.67596436 11.146348 0
|
||||
197 1 24.29999924 11 0
|
||||
198 1 24.82107925 12.38483238 0
|
||||
199 1 1.224807143 1.238483191 0
|
||||
200 1 2.6548841 1.238483191 0
|
||||
201 1 3.369922638 2.476966381 0
|
||||
202 1 4.799999714 2.476966381 0
|
||||
203 1 5.51503849 3.715449572 0
|
||||
204 1 6.945116043 3.715449572 0
|
||||
205 1 7.660153866 4.953932762 0
|
||||
206 1 9.090230942 4.953932762 0
|
||||
207 1 9.805270195 6.192416191 0
|
||||
208 1 11.23534679 6.192416191 0
|
||||
209 1 11.95038605 7.430899143 0
|
||||
210 1 13.38046265 7.430899143 0
|
||||
211 1 14.0955019 8.669382095 0
|
||||
212 1 15.5255785 8.669382095 0
|
||||
213 1 16.24061584 9.907865524 0
|
||||
214 1 17.67069435 9.907865524 0
|
||||
215 1 18.38573265 11.146348 0
|
||||
216 1 19.81581116 11.146348 0
|
||||
217 1 20.53084755 12.38483238 0
|
||||
218 1 21.96092606 12.38483238 0
|
||||
219 1 22.67596436 13.62331486 0
|
||||
220 1 24.10604095 13.62331486 0
|
||||
221 1 0.509768486 2.476966381 0
|
||||
222 1 1.224807143 3.715449572 0
|
||||
223 1 2.6548841 3.715449572 0
|
||||
224 1 3.369922638 4.953932762 0
|
||||
225 1 4.799999714 4.953932762 0
|
||||
226 1 5.51503849 6.192416191 0
|
||||
227 1 6.945116043 6.192416191 0
|
||||
228 1 7.660153866 7.430899143 0
|
||||
229 1 9.090230942 7.430899143 0
|
||||
230 1 9.805270195 8.669382095 0
|
||||
231 1 11.23534679 8.669382095 0
|
||||
232 1 11.95038605 9.907865524 0
|
||||
233 1 13.38046265 9.907865524 0
|
||||
234 1 14.0955019 11.146348 0
|
||||
235 1 15.5255785 11.146348 0
|
||||
236 1 16.24061584 12.38483238 0
|
||||
237 1 17.67069435 12.38483238 0
|
||||
238 1 18.38573265 13.62331486 0
|
||||
239 1 19.81581116 13.62331486 0
|
||||
240 1 21.96092606 14.86179829 0
|
||||
241 1 0.509768486 4.953932762 0
|
||||
242 1 1.224807143 6.192416191 0
|
||||
243 1 2.6548841 6.192416191 0
|
||||
244 1 3.369922638 7.430899143 0
|
||||
245 1 4.799999714 7.430899143 0
|
||||
246 1 5.51503849 8.669382095 0
|
||||
247 1 6.945116043 8.669382095 0
|
||||
248 1 7.660153866 9.907865524 0
|
||||
249 1 9.090230942 9.907865524 0
|
||||
250 1 9.805270195 11.146348 0
|
||||
251 1 11.23534679 11.146348 0
|
||||
252 1 11.95038605 12.38483238 0
|
||||
253 1 13.38046265 12.38483238 0
|
||||
254 1 14.0955019 13.62331486 0
|
||||
255 1 15.5255785 13.62331486 0
|
||||
256 1 17.67069435 14.86179829 0
|
||||
257 1 0.509768486 7.430899143 0
|
||||
258 1 1.100000024 8.669382095 0
|
||||
259 1 2.6548841 8.669382095 0
|
||||
260 1 3.369922638 9.907865524 0
|
||||
261 1 4.799999714 9.907865524 0
|
||||
262 1 5.51503849 11.146348 0
|
||||
263 1 6.945116043 11.146348 0
|
||||
264 1 7.660153866 12.38483238 0
|
||||
265 1 9.090230942 12.38483238 0
|
||||
266 1 9.805270195 13.62331486 0
|
||||
267 1 11.23534679 13.62331486 0
|
||||
268 1 13.38046265 14.86179829 0
|
||||
269 1 1.224807143 11.146348 0
|
||||
270 1 2.6548841 11.146348 0
|
||||
271 1 3.369922638 12.38483238 0
|
||||
272 1 4.799999714 12.38483238 0
|
||||
273 1 5.51503849 13.62331486 0
|
||||
274 1 6.945116043 13.62331486 0
|
||||
275 1 9.090230942 14.86179829 0
|
||||
276 1 1 12.60000038 0
|
||||
277 1 2.399999857 13.40000057 0
|
||||
278 1 4.799999714 14.86179829 0
|
||||
8485
materials/poly_crystalline/10grains.xyz
Executable file
8485
materials/poly_crystalline/10grains.xyz
Executable file
File diff suppressed because it is too large
Load Diff
107
materials/pristine/100/100.POSCAR
Executable file
107
materials/pristine/100/100.POSCAR
Executable file
@ -0,0 +1,107 @@
|
||||
C [comment line of atomic names]
|
||||
29.879999999999999
|
||||
1.0000000000 0.0000000000 0.0000000000
|
||||
0.0000000000 0.7050803213 0.0000000000
|
||||
0.0000000000 0.0000000000 0.3346720214
|
||||
100
|
||||
Cartesian
|
||||
0.0000000000 0.0000000000 0.1425702811
|
||||
0.0237617135 0.0411566265 0.1425702811
|
||||
0.0712851406 0.0411566265 0.1425702811
|
||||
0.0950468541 0.0000000000 0.1425702811
|
||||
0.1425702811 0.0000000000 0.1425702811
|
||||
0.1663319946 0.0411566265 0.1425702811
|
||||
0.2138554217 0.0411566265 0.1425702811
|
||||
0.0000000000 0.0823129183 0.1425702811
|
||||
0.0237617135 0.1234695448 0.1425702811
|
||||
0.0712851406 0.1234695448 0.1425702811
|
||||
0.0950468541 0.0823129183 0.1425702811
|
||||
0.1425702811 0.0823129183 0.1425702811
|
||||
0.1663319946 0.1234695448 0.1425702811
|
||||
0.2138554217 0.1234695448 0.1425702811
|
||||
0.0000000000 0.1646258367 0.1425702811
|
||||
0.0237617135 0.2057824632 0.1425702811
|
||||
0.0712851406 0.2057824632 0.1425702811
|
||||
0.0950468541 0.1646258367 0.1425702811
|
||||
0.1425702811 0.1646258367 0.1425702811
|
||||
0.1663319946 0.2057824632 0.1425702811
|
||||
0.2138554217 0.2057824632 0.1425702811
|
||||
0.0000000000 0.2469390897 0.1425702811
|
||||
0.0237617135 0.2880953815 0.1425702811
|
||||
0.0712851406 0.2880953815 0.1425702811
|
||||
0.0950468541 0.2469390897 0.1425702811
|
||||
0.1425702811 0.2469390897 0.1425702811
|
||||
0.1663319946 0.2880953815 0.1425702811
|
||||
0.2138554217 0.2880953815 0.1425702811
|
||||
0.0000000000 0.3292520080 0.1425702811
|
||||
0.0237617135 0.3704082999 0.1425702811
|
||||
0.0712851406 0.3704082999 0.1425702811
|
||||
0.0950468541 0.3292520080 0.1425702811
|
||||
0.1425702811 0.3292520080 0.1425702811
|
||||
0.1663319946 0.3704082999 0.1425702811
|
||||
0.2138554217 0.3704082999 0.1425702811
|
||||
0.2376171352 0.0000000000 0.1425702811
|
||||
0.2851405622 0.0000000000 0.1425702811
|
||||
0.3089022758 0.0411566265 0.1425702811
|
||||
0.3564257028 0.0411566265 0.1425702811
|
||||
0.3801874163 0.0000000000 0.1425702811
|
||||
0.4277108434 0.0000000000 0.1425702811
|
||||
0.4514725569 0.0411566265 0.1425702811
|
||||
0.2376171352 0.0823129183 0.1425702811
|
||||
0.2851405622 0.0823129183 0.1425702811
|
||||
0.3089022758 0.1234695448 0.1425702811
|
||||
0.3564257028 0.1234695448 0.1425702811
|
||||
0.3801874163 0.0823129183 0.1425702811
|
||||
0.4277108434 0.0823129183 0.1425702811
|
||||
0.4514725569 0.1234695448 0.1425702811
|
||||
0.2376171352 0.1646258367 0.1425702811
|
||||
0.2851405622 0.1646258367 0.1425702811
|
||||
0.3089022758 0.2057824632 0.1425702811
|
||||
0.3564257028 0.2057824632 0.1425702811
|
||||
0.3801874163 0.1646258367 0.1425702811
|
||||
0.4277108434 0.1646258367 0.1425702811
|
||||
0.4514725569 0.2057824632 0.1425702811
|
||||
0.2376171352 0.2469390897 0.1425702811
|
||||
0.2851405622 0.2469390897 0.1425702811
|
||||
0.3089022758 0.2880953815 0.1425702811
|
||||
0.3564257028 0.2880953815 0.1425702811
|
||||
0.3801874163 0.2469390897 0.1425702811
|
||||
0.4277108434 0.2469390897 0.1425702811
|
||||
0.4514725569 0.2880953815 0.1425702811
|
||||
0.2376171352 0.3292520080 0.1425702811
|
||||
0.2851405622 0.3292520080 0.1425702811
|
||||
0.3089022758 0.3704082999 0.1425702811
|
||||
0.3564257028 0.3704082999 0.1425702811
|
||||
0.3801874163 0.3292520080 0.1425702811
|
||||
0.4277108434 0.3292520080 0.1425702811
|
||||
0.4514725569 0.3704082999 0.1425702811
|
||||
0.4989959839 0.0411566265 0.1425702811
|
||||
0.5227576975 0.0000000000 0.1425702811
|
||||
0.5702811245 0.0000000000 0.1425702811
|
||||
0.5940428380 0.0411566265 0.1425702811
|
||||
0.6415662651 0.0411566265 0.1425702811
|
||||
0.6653279786 0.0000000000 0.1425702811
|
||||
0.4989959839 0.1234695448 0.1425702811
|
||||
0.5227576975 0.0823129183 0.1425702811
|
||||
0.5702811245 0.0823129183 0.1425702811
|
||||
0.5940428380 0.1234695448 0.1425702811
|
||||
0.6415662651 0.1234695448 0.1425702811
|
||||
0.6653279786 0.0823129183 0.1425702811
|
||||
0.4989959839 0.2057824632 0.1425702811
|
||||
0.5227576975 0.1646258367 0.1425702811
|
||||
0.5702811245 0.1646258367 0.1425702811
|
||||
0.5940428380 0.2057824632 0.1425702811
|
||||
0.6415662651 0.2057824632 0.1425702811
|
||||
0.6653279786 0.1646258367 0.1425702811
|
||||
0.4989959839 0.2880953815 0.1425702811
|
||||
0.5227576975 0.2469390897 0.1425702811
|
||||
0.5702811245 0.2469390897 0.1425702811
|
||||
0.5940428380 0.2880953815 0.1425702811
|
||||
0.6415662651 0.2880953815 0.1425702811
|
||||
0.6653279786 0.2469390897 0.1425702811
|
||||
0.4989959839 0.3704082999 0.1425702811
|
||||
0.5227576975 0.3292520080 0.1425702811
|
||||
0.5702811245 0.3292520080 0.1425702811
|
||||
0.5940428380 0.3704082999 0.1425702811
|
||||
0.6415662651 0.3704082999 0.1425702811
|
||||
0.6653279786 0.3292520080 0.1425702811
|
||||
9
materials/pristine/10A/10A.POSCAR
Executable file
9
materials/pristine/10A/10A.POSCAR
Executable file
@ -0,0 +1,9 @@
|
||||
C [comment line of atomic names]
|
||||
11.422000000000001
|
||||
1.0000000000 0.0000000000 0.0000000000
|
||||
0.0000000000 0.8755034145 0.0000000000
|
||||
0.0000000000 0.0000000000 0.8755034145
|
||||
2
|
||||
Cartesian
|
||||
0.0020136579 1.6293704255 0.0000000000
|
||||
0.1265102434 1.6293704255 0.0000000000
|
||||
4
materials/pristine/10A/10A.xyz
Executable file
4
materials/pristine/10A/10A.xyz
Executable file
@ -0,0 +1,4 @@
|
||||
2
|
||||
|
||||
C 0.023 18.610669 0
|
||||
C 1.445 18.610669 0
|
||||
1607
materials/pristine/1600/pristine.POSCAR
Executable file
1607
materials/pristine/1600/pristine.POSCAR
Executable file
File diff suppressed because it is too large
Load Diff
BIN
materials/pristine/fontconfig/0251a5afa6ac727a1e32b7d4d4aa7cf0-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/0251a5afa6ac727a1e32b7d4d4aa7cf0-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/0b1bcc92b4d25cc154d77dafe3bceaa0-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/0b1bcc92b4d25cc154d77dafe3bceaa0-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/12513961c6e7090f8648812f9eaf65d6-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/12513961c6e7090f8648812f9eaf65d6-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/17e60ccdf2eb53b214a9a5d6663eb217-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/17e60ccdf2eb53b214a9a5d6663eb217-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/211368abcb0ff835c229ff05c9ec01dc-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/211368abcb0ff835c229ff05c9ec01dc-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/2881ed3fd21ca306ddad6f9b0dd3189f-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/2881ed3fd21ca306ddad6f9b0dd3189f-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/2e1514a9fdd499050989183bb65136db-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/2e1514a9fdd499050989183bb65136db-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/3640555adad8a8f6978400293cfce7ab-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/3640555adad8a8f6978400293cfce7ab-le64.cache-3
Executable file
Binary file not shown.
BIN
materials/pristine/fontconfig/3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
Executable file
BIN
materials/pristine/fontconfig/3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
Executable file
Binary file not shown.
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user