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6 changes: 6 additions & 0 deletions CITATION.bib
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@article{fernandez2023prediction,
title={Prediction of NMR, X-ray and Mössbauer experimental results for amorphous Li-Si alloys using a novel DFTB model},
author={Fernandez, Francisco and Otero, Manuel and Oviedo, Ma Bel{\'e}n and Barraco, Daniel E and Paz, S Alexis and Leiva, Ezequiel PM},
journal={arXiv preprint arXiv:2305.11006},
year={2023}
}
428 changes: 428 additions & 0 deletions LICENSE

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43 changes: 43 additions & 0 deletions README.md
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# Prediction of NMR, X-ray and Mössbauer experimental results for amorphous Li-Si alloys using a novel DFTB model

This is a data repository to support the main work

> "Prediction of NMR, X-ray and Mössbauer experimental results for amorphous
> Li-Si alloys using a novel DFTB model" F. Fernandez, M. Otero, Ma. B. Oviedo,
> D. E. Barraco, S. A. Paz, E. P. M. Lieva.
> XXXX 2023, XXX (X) XXXX-XXXX. DOI: [XXXX/xxxxxxxxxxx](https://doi.org/).
A preprint of this work can be found at
[arXiv:2305.11006](https://arxiv.org/abs/2305.11006).


# Content

The `structures` folder contains the structures of the amorphous LiSi system.
These where obtaines using [DFTB+](https://dftbplus.org/) and our previous
[parameters](https://github.com/alexispaz/DFTB_LiSi) for this system. In
`LiNSiM.xyz`, where `N` and `M` are the number of Li and Si atoms, respectively,
there is a frame in [xyz format](https://en.wikipedia.org/wiki/XYZ_file_format)
from which the simulation can be restarted. Also, in `LiNSiM.out` is the DFTB+
output of that frame with the box size and other thermodynamic information.


# License

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


# Required references

> "Prediction of NMR, X-ray and Mössbauer experimental results for amorphous
> Li-Si alloys using a novel DFTB model" F. Fernandez, M. Otero, Ma. B. Oviedo,
> D. E. Barraco, S. A. Paz, E. P. M. Lieva.
> XXXX 2023, XXX (X) XXXX-XXXX. DOI: [XXXX/xxxxxxxxxxx](https://doi.org/).
11 changes: 11 additions & 0 deletions structures/Li128Si64.out
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MD step: 0
Lattice vectors (A)
0.14622843E+02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.14622843E+02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.14622843E+02
Volume: 0.211005E+05 au^3 0.312677E+04 A^3
Pressure: 0.286681E-06 au 0.843444E+07 Pa
Potential Energy: -100.3330495089 H -2730.2012 eV
MD Kinetic Energy: 0.2706217085 H 7.3640 eV
Total MD Energy: -100.0624278004 H -2722.8372 eV
MD Temperature: 0.0009445784 au 298.2739 K
194 changes: 194 additions & 0 deletions structures/Li128Si64.xyz
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192

Si 1.81520528 1.34394202 0.85590687
Si 8.50457545 6.10808885 5.06072689
Si 10.32459060 12.28242193 11.25465719
Si 6.75941995 12.17636478 5.82278946
Si 11.53487771 8.51367055 11.52018502
Si 10.78426899 6.84096031 4.04697152
Si 9.42268257 8.15876567 2.29368851
Si 2.52786408 11.50918569 7.16620035
Si 5.45105528 13.05916105 3.89419830
Si 8.40118086 2.15543011 3.38984470
Si 4.97842582 11.16928218 9.78100257
Si 9.15080176 0.15952077 7.60415540
Si 11.80985878 2.45112897 5.18506923
Si 6.16409185 3.21338948 7.32399318
Si 12.11823752 8.75611426 5.41370394
Si 3.24919140 1.14343201 8.47269913
Si 7.57048761 6.63727194 9.39797418
Si 3.18275448 9.26949417 2.10457684
Si 10.52058103 13.21697993 3.34371970
Si 8.28199283 10.29637001 5.88196204
Si 13.13997827 10.20175216 15.65022752
Si 8.04098592 1.74645908 1.13382750
Si 8.64578529 2.63181368 7.95546842
Si 6.90233096 13.77347987 7.78279760
Si -0.53298280 6.05241177 0.63881608
Si 6.25140884 7.58823860 -0.37499406
Si 5.06842088 8.28088034 5.61964022
Si 12.77420650 11.83810108 7.70543695
Si 1.54671860 13.38964738 1.41023798
Si 12.89813590 7.62908738 9.70147598
Si 15.23592586 12.93418626 3.57715683
Si 1.32827217 13.96815149 11.36339363
Si 5.42079748 9.24589131 3.19022814
Si 5.22124528 0.93082240 6.99113657
Si 5.04486832 13.39655458 14.13053076
Si 9.46700898 5.81285325 0.66317689
Si 7.72061424 5.76275823 -0.97623283
Si 12.56198870 2.89433665 2.83026172
Si 0.51414795 11.66410076 11.82053438
Si 13.14994966 4.11272800 13.04810616
Si 1.87407692 9.01445293 7.76857077
Si 2.57184076 10.44607791 12.53039654
Si 2.80748664 5.24470842 6.08813379
Si 0.67967494 0.31595018 4.99703761
Si 13.08924893 1.32145396 8.84650550
Si 9.30971986 12.06019514 1.43025122
Si 8.57483115 9.56604060 8.15807320
Si 2.74657966 4.35234241 3.84059791
Si 2.08622807 8.15490409 12.65704306
Si 1.45194088 8.44621875 3.85464393
Si 9.84513582 2.68943407 11.69598260
Si 2.66647562 7.77704805 5.94594070
Si 4.86250267 3.03195108 12.86278686
Si 7.18838979 9.43728287 12.94295112
Si 1.19950457 4.89044512 9.66905603
Si 5.12663597 4.47528252 2.99154305
Si 6.65397689 14.13512787 12.25687792
Si 11.25647496 5.31336638 8.81724370
Si 3.00021184 4.55366143 13.55009930
Si 12.50993869 14.60146699 14.10602491
Si 4.60330170 0.63990115 4.53941753
Si 10.38072927 9.76125562 0.75716749
Si 5.29572927 6.35598984 9.87320138
Si 0.36407067 4.56851530 6.39312233
Li 14.71199454 6.83728525 7.77081639
Li 7.82107466 5.06782490 2.80845976
Li 5.48300846 5.49117695 12.60327387
Li 12.79267001 12.15176748 2.66706016
Li 6.06264901 6.18592489 4.83009613
Li 9.60047955 10.52378283 3.84066858
Li 13.00573292 15.07891365 11.40314853
Li 3.60582325 6.97151062 3.24313482
Li 3.94047580 3.18687387 1.00469065
Li 4.98342295 10.72073888 12.29148948
Li 3.18623108 13.30246383 9.28703177
Li 8.16750373 1.19476489 13.38052516
Li 14.20906508 7.07575673 5.18123676
Li 0.57479438 12.36781723 9.04600950
Li 6.93599224 3.81272726 4.84125528
Li 11.85665477 9.49058751 3.08887451
Li 0.35531362 14.94528343 -0.91434829
Li 11.57997300 7.32243725 15.89574191
Li 8.64309196 7.67586883 11.37730781
Li 13.90812360 2.20601310 0.56876487
Li 4.69648484 1.10093953 10.81033265
Li 14.08393472 8.25006831 2.47757189
Li 12.27200383 14.89157348 1.95846152
Li 12.63960624 12.27086895 12.33272315
Li 7.67916399 8.26767336 4.29732394
Li 9.63431286 3.48349442 5.60091991
Li 14.64736332 9.74627820 9.77217740
Li 14.34603870 7.94784772 11.90739165
Li 10.57802369 1.14234950 9.92322518
Li 7.57354783 1.55509433 10.55591623
Li 11.98289802 11.34978225 4.91697703
Li 11.98636577 3.32838589 10.58006282
Li 12.23043902 7.26040818 7.25571136
Li 3.17676245 6.13518699 8.51293788
Li 7.99423186 13.93815173 4.07348624
Li 11.23485910 2.75332622 7.88908141
Li 3.73100059 8.32079502 14.46982029
Li 2.15284616 10.76482521 4.43351847
Li -0.25130943 12.43842785 14.54776210
Li 2.28965292 12.76550512 13.73442500
Li 14.34129473 10.20824611 3.71475959
Li 7.34481318 3.53877896 12.31611553
Li 10.13228956 12.01329249 8.30481877
Li 12.09991392 4.85610680 6.17641037
Li 5.62724904 1.19306425 -0.09454273
Li 10.69396202 6.12702758 11.04942421
Li 9.93838742 14.38731891 15.22926023
Li 14.91209189 3.12991422 4.08561234
Li 2.15500220 2.25063844 5.89939893
Li 1.89803594 -0.60931104 7.14602735
Li 0.95637729 2.57181753 8.35498417
Li 2.58077619 10.67378261 9.84455321
Li 3.03885570 6.06555923 11.59728409
Li 4.71556165 12.56096333 7.40722202
Li 9.69630733 7.93950759 6.33682692
Li 12.90877727 14.43320708 4.70477180
Li 4.16489853 10.93329512 14.75438926
Li 4.33659659 5.73360295 0.77804970
Li -1.13421180 4.13918683 8.17961173
Li 3.61312339 11.96789457 2.84765051
Li 3.79184861 3.58385809 7.70525486
Li 11.80043038 4.72154480 15.44500945
Li 0.56041282 0.28784484 9.33018663
Li -0.22187118 2.65454572 10.77146903
Li 7.35391859 1.29372760 5.55430871
Li 1.79082485 6.64662489 0.32743783
Li 10.99711304 9.86058317 7.31197368
Li 5.27614934 5.68795794 7.32129925
Li 10.06880322 7.70572203 9.02399939
Li 3.12654979 15.55655904 13.12390593
Li 6.07625840 6.93423148 2.25750594
Li 9.76561257 9.97352602 10.30292488
Li 6.35883569 3.80027413 0.43458151
Li 0.13642869 8.44869302 14.41445767
Li 8.68255951 13.81089570 10.13366918
Li 7.05418743 13.77976926 1.29938196
Li 10.24123157 4.34388682 3.05843836
Li 7.41380732 -2.82788400 11.44986019
Li 7.36719751 11.70152263 8.91492164
Li 4.51763231 2.94390710 5.08106588
Li 8.69047657 7.91734679 14.16741630
Li 1.23120434 3.92133339 15.90902214
Li 10.44825008 14.78288552 12.28459756
Li 4.18379630 8.68292877 9.33840893
Li 9.75840265 10.29036170 12.80681386
Li 16.12926935 10.68820603 0.60925149
Li 13.98336240 9.40385220 7.33307091
Li 5.72822907 3.46525995 10.11783565
Li 14.51386460 15.47349500 2.65524167
Li 8.98260672 3.50669833 -0.23600294
Li 12.16647891 13.32560878 9.69000441
Li 4.87952413 7.98329407 12.02014157
Li 11.73083334 12.21347984 0.30812354
Li 11.33582359 2.54870392 -0.47943507
Li 2.42394851 1.70908075 3.32430730
Li 3.90472689 13.24093894 11.80045274
Li 0.07171180 11.47395325 5.90894658
Li 12.30176248 6.91130801 13.48384628
Li -1.62729390 5.62832488 3.21521679
Li 9.91425847 0.66254473 4.95106078
Li 9.69251998 12.69648313 5.63574912
Li 11.64713442 0.19822788 6.99083019
Li 14.12954783 2.10791619 6.45025959
Li 5.86478096 13.39309752 10.05646290
Li 12.18003881 10.43497271 9.81822378
Li 8.82511541 12.90874025 13.40605503
Li 7.17158606 7.73198035 6.84478321
Li 4.03554349 14.58263669 1.66583115
Li 0.53465692 5.70929107 12.53904964
Li 10.43137722 2.11002212 1.89926411
Li 7.22929444 11.33946947 2.73016484
Li 5.62684537 2.07307846 2.65805164
Li 14.08901657 -0.62914866 7.21555434
Li 8.91709530 5.72465145 7.44589682
Li 4.46206739 10.96452247 5.22905985
Li 1.79751258 7.71890230 10.04033313
Li 3.03431525 13.21963553 4.96323502
Li 6.98696105 11.38043833 14.69728788
Li 0.97688599 5.94221240 3.00780370
Li 2.77050731 3.28874451 10.80468352
Li -1.28940219 5.34091605 10.64002547
Li 5.66263401 10.07776203 7.43052482
Li 0.90024245 3.03732142 13.15676709
Li 13.31007667 9.84033294 13.02472244
Li 6.68955231 9.35385635 10.09886061
Li 7.26888282 8.95639220 1.27423065
Li 10.54248931 4.81886169 12.99360405
Li 8.65878111 4.28351203 10.03661689
11 changes: 11 additions & 0 deletions structures/Li13Si64.out
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MD step: 0
Lattice vectors (A)
0.11477060E+02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.11477060E+02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.11477060E+02
Volume: 0.102021E+05 au^3 0.151179E+04 A^3
Pressure: -0.112868E-04 au -0.332070E+09 Pa
Potential Energy: -82.3377236039 H -2240.5235 eV
MD Kinetic Energy: 0.1113318978 H 3.0295 eV
Total MD Energy: -82.2263917061 H -2237.4940 eV
MD Temperature: 0.0009765956 au 308.3841 K
79 changes: 79 additions & 0 deletions structures/Li13Si64.xyz
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77

Si 4.12237806 0.86402872 10.55231934
Si 6.49981185 4.16217553 4.00732383
Si 8.15726815 10.05184899 9.34594867
Si 4.44123371 9.94503587 5.04321493
Si 10.79032127 6.85478810 9.67244577
Si 8.23842698 5.82791212 3.49497862
Si 8.70162625 5.18169275 1.08375204
Si 2.24064914 9.25404203 6.01448549
Si 3.54518449 11.09372078 3.00901053
Si 8.62243018 1.26654784 0.06108989
Si 8.47185720 7.49266354 9.35132711
Si 7.32947445 1.24566252 6.17722196
Si 7.68200798 2.04870330 3.94712077
Si 3.51261945 3.50681518 7.53168226
Si 7.57875157 8.17036823 3.88902372
Si 1.37068606 11.23659607 7.22987512
Si 11.15281415 4.69357874 8.59160395
Si 2.11832042 8.26216032 0.26913659
Si 7.60849860 0.44843004 2.12125607
Si 5.37282217 7.79132096 4.72567994
Si 10.34245965 6.86882204 0.62342795
Si 5.26915133 0.31157143 1.31502640
Si 5.52482582 4.18598723 6.29884915
Si 5.05780775 11.67296456 6.72656502
Si 1.60425090 4.28857689 0.79077403
Si 5.04801539 6.40003372 10.72435309
Si 4.20911206 6.62234361 2.95570067
Si 8.68348155 10.82134722 6.98322154
Si 1.77698841 10.41629323 1.53685825
Si 8.92317793 8.73214194 5.78917096
Si 11.37159165 10.07714270 2.92296768
Si 0.90669021 10.85176379 9.53263104
Si 4.36909162 7.87638467 0.87023341
Si 2.85067750 1.42190209 6.36604505
Si 4.69259832 7.76413873 8.60732624
Si 7.40597041 5.67619686 10.48139363
Si 3.79438120 4.34429609 -0.08032218
Si 9.95607582 2.76176170 3.45868906
Si 1.20594633 8.45937696 9.55621509
Si 9.82844931 3.00104931 1.11757204
Si 0.56575862 8.46384682 4.61828528
Si 2.49251710 7.64035930 7.72448280
Si 1.39520572 4.99044109 4.80119804
Si 11.33349948 0.75205418 4.23712895
Si 10.74253522 0.80845499 6.72557199
Si 7.78364509 9.52951080 1.88912091
Si 5.75822195 6.53736316 6.73733362
Si 2.30484645 3.53302212 3.04294689
Si 0.28492241 2.68877422 11.06566892
Si 1.05371898 6.48170962 1.42644880
Si 7.54044458 3.32003445 7.40030712
Si 1.93336354 6.88954778 3.51645696
Si 7.03261755 3.30439970 9.73606934
Si 7.95756952 6.89329320 7.15729545
Si 1.68437301 5.38652345 7.29915183
Si 4.62303371 4.26535758 2.36646235
Si 5.87897821 9.74398927 11.83908047
Si 9.34116236 4.84211595 6.84425350
Si 1.71481448 0.63352127 -0.16203010
Si 10.14664582 10.76601719 10.54916823
Si 2.22096859 1.33441066 4.01752902
Si 9.90500185 9.18710335 1.01114075
Si 4.62545703 3.06373182 9.62604241
Si 10.32993255 4.70544745 4.59097636
Li 11.01951755 9.43418391 6.96047553
Li 5.97314549 2.53810659 0.60529467
Li 2.23453710 5.92348041 10.00830209
Li 6.26416613 9.32077213 7.47553899
Li 5.02989221 1.64494602 4.64894530
Li 6.75156338 7.04207332 1.31111169
Li 10.11106539 1.93729971 8.85383019
Li 3.45284609 5.85915745 5.72080409
Li 10.77102611 0.49561915 1.59174329
Li -0.17040658 3.33140197 6.19509122
Li 4.45025632 10.15425959 9.27210624
Li 6.50350633 0.47743759 9.90024048
Li 10.66938259 6.81717377 6.03199298
11 changes: 11 additions & 0 deletions structures/Li160Si64.out
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MD step: 0
Lattice vectors (A)
0.15394508E+02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.15394508E+02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.15394508E+02
Volume: 0.246203E+05 au^3 0.364836E+04 A^3
Pressure: -0.458064E-05 au -0.134767E+09 Pa
Potential Energy: -105.0842307262 H -2859.4874 eV
MD Kinetic Energy: 0.3136050657 H 8.5336 eV
Total MD Energy: -104.7706256605 H -2850.9538 eV
MD Temperature: 0.0009375338 au 296.0494 K
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