From 553f2aa58c98081f16d40b17fd2c5224dec9ac42 Mon Sep 17 00:00:00 2001 From: fernandezfran Date: Tue, 22 Aug 2023 19:51:43 -0300 Subject: [PATCH] first commit --- CITATION.bib | 6 + LICENSE | 428 + README.md | 43 + structures/Li128Si64.out | 11 + structures/Li128Si64.xyz | 194 + structures/Li13Si64.out | 11 + structures/Li13Si64.xyz | 79 + structures/Li160Si64.out | 11 + structures/Li160Si64.xyz | 226 + structures/Li210Si64.out | 11 + structures/Li210Si64.xyz | 276 + structures/Li240Si64.out | 1100 ++ structures/Li240Si64.xyz | 30600 +++++++++++++++++++++++++++++++++++++ structures/Li36Si64.out | 11 + structures/Li36Si64.xyz | 102 + structures/Li57Si64.out | 11 + structures/Li57Si64.xyz | 123 + structures/Li96Si64.out | 11 + structures/Li96Si64.xyz | 162 + 19 files changed, 33416 insertions(+) create mode 100644 CITATION.bib create mode 100644 LICENSE create mode 100644 README.md create mode 100644 structures/Li128Si64.out create mode 100644 structures/Li128Si64.xyz create mode 100644 structures/Li13Si64.out create mode 100644 structures/Li13Si64.xyz create mode 100644 structures/Li160Si64.out create mode 100644 structures/Li160Si64.xyz create mode 100644 structures/Li210Si64.out create mode 100644 structures/Li210Si64.xyz create mode 100644 structures/Li240Si64.out create mode 100644 structures/Li240Si64.xyz create mode 100644 structures/Li36Si64.out create mode 100644 structures/Li36Si64.xyz create mode 100644 structures/Li57Si64.out create mode 100644 structures/Li57Si64.xyz create mode 100644 structures/Li96Si64.out create mode 100644 structures/Li96Si64.xyz diff --git a/CITATION.bib b/CITATION.bib new file mode 100644 index 0000000..6d04ffa --- /dev/null +++ b/CITATION.bib @@ -0,0 +1,6 @@ +@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} +} diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..fd662a7 --- /dev/null +++ b/LICENSE @@ -0,0 +1,428 @@ +Attribution-ShareAlike 4.0 International + +======================================================================= + +Creative Commons Corporation ("Creative Commons") is not a law firm and +does not provide legal services or legal advice. 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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/). diff --git a/structures/Li128Si64.out b/structures/Li128Si64.out new file mode 100644 index 0000000..bbb6a1a --- /dev/null +++ b/structures/Li128Si64.out @@ -0,0 +1,11 @@ +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 diff --git a/structures/Li128Si64.xyz b/structures/Li128Si64.xyz new file mode 100644 index 0000000..78de743 --- /dev/null +++ b/structures/Li128Si64.xyz @@ -0,0 +1,194 @@ +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 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+Li 9.56108925 11.90736580 4.26704439 +Li 9.05433234 5.03693260 6.57360982 +Li 0.15686108 9.15540766 17.81680500 +Li 0.44072849 13.31858887 14.63191877 +Li 11.96720462 9.25557600 -1.46698632 +Li 10.12357806 8.13818943 10.70747572 +Li 13.59910145 12.65978023 11.67305718 +Li 3.37429387 10.69195611 17.40055679 +Li 3.00642898 2.24062609 6.00090530 +Li 13.24118355 7.79164882 10.61202525 +Li 8.93206888 3.20825976 2.69551837 +Li 8.25486521 1.29092953 1.11114877 +Li 2.85976631 5.31833275 2.92278869 +Li 14.53197238 14.56767234 13.38332876 +Li 13.59779145 13.03745108 1.68608577 diff --git a/structures/Li240Si64.out b/structures/Li240Si64.out new file mode 100644 index 0000000..541b40e --- /dev/null +++ b/structures/Li240Si64.out @@ -0,0 +1,1100 @@ +MD step: 6700 +Lattice vectors (A) + 0.17133186E+02 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.17133186E+02 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.17133186E+02 +Volume: 0.339399E+05 au^3 0.502938E+04 A^3 +Pressure: 0.239960E-05 au 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9.41962868 6.59792344 -0.04838305 -1.84374175 -2.87551970 + Si 14.58366272 14.54119774 11.98821567 -2.61529615 -4.13174070 -4.78073463 + Si 0.65252901 4.30980891 8.26099334 0.05047752 1.08056363 -2.36010935 + Si -0.16220802 16.49792056 8.63988626 -1.96822925 -1.01603337 4.46459046 + Si 14.25473242 2.40776027 11.05597057 0.77525099 0.15815564 -3.24742115 + Si 10.21867842 16.03922792 3.89715738 3.62482572 0.77805905 -2.56466956 + Si 8.44728452 12.70458204 7.01871128 -5.31241339 -5.54027125 2.83477190 + Si 5.85341311 0.28134112 2.38698663 0.76827699 -0.17389730 1.13963656 + Si 3.77853695 9.15348213 13.75358564 3.67077545 -1.82259168 -4.47038176 + Si 2.85681494 8.75383577 3.52324866 2.49977720 4.04536064 4.20309954 + Si 11.73537525 4.40353604 14.46442427 4.55214259 2.18240535 4.84346611 + Si 2.42383598 7.90099902 5.93191692 -5.36403881 -1.26056594 -0.20555790 + Si 7.60658902 6.82658502 13.21027886 -0.18943491 4.30164726 -1.41563328 + Si 11.65528696 9.21763076 14.01462723 1.97022287 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10.49540881 1.73883850 3.98606496 3.52704598 -0.38759951 3.47219056 + Li 8.75334752 8.96948369 1.59394182 -6.25742955 0.63129864 -0.87691834 + Li 5.25844872 5.93066056 1.38816414 4.85546755 2.89832647 4.63970587 + Li 1.60436220 7.35023885 2.46693084 0.08252192 1.87634802 -0.21829933 + Li -0.15391526 12.74905720 4.14537397 -6.08511825 4.47233854 -4.76919096 + Li 5.37004953 12.02039298 12.62128172 4.78874689 -7.01990122 0.62272200 + Li 1.79975973 9.90899990 15.87459542 -9.63181051 -0.87272974 -1.87191057 + Li 10.84987141 -0.21193471 1.06530827 0.38179214 -7.30919919 -5.71286227 + Li 15.02493839 14.80478978 9.58555076 -10.15056017 14.47401474 9.28961231 + Li 7.27450577 11.27344727 1.14249150 -1.69429215 4.94154815 -6.48291343 + Li 10.63902273 9.99712612 7.30089824 -6.25408611 1.25312369 -6.76840435 + Li 16.90522373 13.25531273 11.03085775 -9.89517845 0.14272934 7.60592883 + Li 13.46894465 18.10216226 1.48032835 -2.10386882 -2.69020925 3.71994757 + Li 14.21521708 3.36513775 14.84623308 1.42680594 -5.92118299 -2.09354300 + Li 17.40451741 10.02260547 4.55595114 9.16739706 -8.91601882 0.80966431 + Li 11.63026652 2.83160713 1.74825228 2.10078941 6.63821350 5.31336310 + Li 1.47152985 10.49510497 1.24766472 -3.73190482 -8.76212276 -6.88409414 diff --git a/structures/Li36Si64.out b/structures/Li36Si64.out new file mode 100644 index 0000000..3878573 --- /dev/null +++ b/structures/Li36Si64.out @@ -0,0 +1,11 @@ +MD step: 0 +Lattice vectors (A) + 0.12101758E+02 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.12101758E+02 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.12101758E+02 +Volume: 0.119603E+05 au^3 0.177233E+04 A^3 +Pressure: -0.519750E-05 au -0.152916E+09 Pa +Potential Energy: -86.1529813908 H -2344.3419 eV +MD Kinetic Energy: 0.1516202539 H 4.1258 eV +Total MD Energy: -86.0013611369 H -2340.2161 eV +MD Temperature: 0.0010210118 au 322.4096 K diff --git a/structures/Li36Si64.xyz b/structures/Li36Si64.xyz new file mode 100644 index 0000000..eb92594 --- /dev/null +++ b/structures/Li36Si64.xyz @@ -0,0 +1,102 @@ +100 + +Si 4.97044490 0.88970266 -0.04213463 +Si 6.93070235 4.51294137 3.30706493 +Si 7.89704748 10.24173638 9.62703549 +Si 4.21374336 10.19387202 5.34782072 +Si 11.18193782 7.92423628 10.09226958 +Si 8.17765076 6.74449161 3.32268462 +Si 8.75761664 6.40207863 0.97266167 +Si 2.33137482 9.77503649 6.64850516 +Si 3.71980804 11.87992896 3.53545076 +Si 8.38685577 1.31682023 0.16654426 +Si 8.77290636 7.96526566 9.52688913 +Si 7.44780745 0.60559876 6.47321378 +Si 8.91616911 0.32978980 4.35262289 +Si 4.52598310 3.20387785 8.38313935 +Si 7.12983649 8.90602277 4.02088730 +Si 1.88930474 -0.20817650 8.03307848 +Si 11.79181834 5.67531430 9.20883296 +Si 2.04376867 9.00143182 0.37828951 +Si 7.57726405 0.29737313 2.20942514 +Si 5.10156361 8.01677001 4.80282844 +Si 10.56719253 7.78459342 0.41294604 +Si 5.43828407 1.43428215 2.43798032 +Si 6.83194215 2.92215210 7.22272674 +Si 5.38009008 11.49575784 7.04975088 +Si 1.53209870 5.13478522 0.43828988 +Si 4.91690063 7.06941479 11.24192447 +Si 3.81744333 7.29044098 2.83671738 +Si 9.02968119 11.10572328 7.58529198 +Si 1.79120767 11.06324684 1.82611081 +Si 8.89794462 9.03830985 5.87569145 +Si 0.01911664 11.06198253 3.30784838 +Si 1.04116265 11.79083356 10.28029434 +Si 4.45237553 8.73448679 0.86163515 +Si 3.65991754 1.11206401 7.26742243 +Si 4.84542140 7.81440779 8.86697715 +Si 7.35560678 6.58996036 11.06813552 +Si 3.95924755 4.86866945 12.12181482 +Si 10.30811111 2.24804853 4.09490966 +Si 1.15776575 9.20553401 10.31273800 +Si 10.79555205 3.16406316 1.99956936 +Si 0.34497213 9.19005178 5.10182767 +Si 2.44125904 8.05375483 8.39057774 +Si 0.77876713 5.06301947 4.42462107 +Si 0.32815780 1.03412941 4.86246835 +Si 12.02366461 0.78281381 7.34455147 +Si 7.59908591 9.85238955 1.81274617 +Si 5.66061106 4.45966156 5.50828095 +Si 1.04873433 3.66420165 2.25082122 +Si 0.41246684 3.95720853 10.75504891 +Si 0.70244832 7.30400245 1.23038551 +Si 8.67086943 3.26411101 8.83874806 +Si 1.43079950 7.33856662 3.57626964 +Si 7.42504414 3.88529429 10.90277321 +Si 8.30690453 7.04358438 7.42288167 +Si 1.45071444 5.96878918 7.56943534 +Si 4.47147158 4.96772460 2.43156659 +Si 5.46147289 10.23822824 9.13612677 +Si 9.97289268 5.17727244 7.70816845 +Si 2.45740298 0.72555876 0.20509698 +Si 9.63733443 11.54092622 11.37412078 +Si 2.66894766 1.63765967 4.96287514 +Si 9.91142649 10.02837968 1.17017024 +Si 4.96865767 3.05074448 10.74063442 +Si 10.29531222 4.81096613 5.10716949 +Li 11.82219204 6.73776244 6.01089125 +Li 6.03048939 3.85722854 1.06819802 +Li 3.84984225 5.49245380 7.83961548 +Li 9.70609608 10.14102971 3.92573846 +Li 5.38336094 1.71421688 5.09720608 +Li 6.01731458 6.51515619 1.45211313 +Li 10.89643509 2.11666562 11.61457526 +Li 3.22368608 4.01157534 4.78476403 +Li 3.15488557 2.42576841 2.49099078 +Li 1.46039542 2.53783668 9.12772812 +Li 6.47512219 9.01723914 6.95323984 +Li 5.23559045 10.84682338 14.02673416 +Li 10.37275093 7.58910447 4.25515679 +Li 10.88857397 11.00190327 6.03642664 +Li 1.09771894 3.23712543 6.57225353 +Li 8.03769742 9.06621077 11.71223845 +Li 3.45603545 11.07294826 10.30090165 +Li 10.41109635 4.73462672 11.96380782 +Li 6.44690777 5.21810499 8.75195675 +Li 0.71217223 1.45290922 1.53953805 +Li 7.03238786 0.64135180 10.23209938 +Li 10.68628775 5.61369250 2.50753153 +Li 10.34516666 0.64845853 1.61811522 +Li 10.93306691 10.63253115 9.46994279 +Li 2.22869653 10.09065681 3.92274820 +Li 8.48444196 3.83713438 1.55990559 +Li 10.86364236 8.81893810 7.47396056 +Li 2.44513324 6.01928246 10.11324873 +Li 10.43173489 1.16570911 9.14726023 +Li 5.85632760 -1.36661515 11.49598873 +Li 6.33454651 11.40072764 4.17632964 +Li 14.44553965 2.95708407 12.09866224 +Li 7.93606463 5.36514904 5.51431818 +Li 5.83449933 6.59558449 6.66023589 +Li 8.05089675 3.11569444 4.83239839 +Li 10.70746220 2.79290241 6.97548593 diff --git a/structures/Li57Si64.out b/structures/Li57Si64.out new file mode 100644 index 0000000..fcfbbeb --- /dev/null +++ b/structures/Li57Si64.out @@ -0,0 +1,11 @@ +MD step: 0 +Lattice vectors (A) + 0.12622059E+02 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.12622059E+02 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.12622059E+02 +Volume: 0.135702E+05 au^3 0.201090E+04 A^3 +Pressure: -0.458267E-05 au -0.134827E+09 Pa +Potential Energy: -89.5664430900 H -2437.2269 eV +MD Kinetic Energy: 0.1723002140 H 4.6885 eV +Total MD Energy: -89.3941428760 H -2432.5384 eV +MD Temperature: 0.0009572234 au 302.2669 K diff --git a/structures/Li57Si64.xyz b/structures/Li57Si64.xyz new file mode 100644 index 0000000..86b4923 --- /dev/null +++ b/structures/Li57Si64.xyz @@ -0,0 +1,123 @@ +121 + +Si 4.90738808 0.94105357 0.34853188 +Si 8.03497033 5.14650934 4.46284902 +Si 7.90461288 10.13430774 9.83621897 +Si 4.54061606 9.98742803 6.09340883 +Si 10.84621594 7.87130481 10.50059155 +Si 9.53898849 6.86184524 3.31676970 +Si 8.48823831 7.81173038 1.13131275 +Si 1.09681833 10.07549889 7.99796468 +Si 3.76804660 11.46947022 4.17412464 +Si 9.21098788 3.10029681 0.59256255 +Si 8.43654749 7.71223877 10.03376050 +Si 7.48008794 12.14198044 6.58679827 +Si 9.40788721 1.36633555 3.91701444 +Si 5.55331506 2.96212478 6.67235230 +Si 8.73003330 9.05218322 4.32599481 +Si 2.36174779 2.06993248 8.66036563 +Si 11.84738090 5.70852538 10.13413495 +Si 1.94395958 9.35856971 1.18804252 +Si 8.04278447 1.35745227 1.84266341 +Si 6.38518879 8.46461729 5.04078968 +Si 10.77184474 8.32165858 12.87209916 +Si 5.76408836 1.53483823 2.59883837 +Si 8.13516885 2.04841973 7.00368289 +Si 5.32409443 11.59253348 7.77406398 +Si 1.58005863 5.35606591 0.76939097 +Si 4.79947078 7.55903307 12.07734913 +Si 4.85303496 7.66474212 3.33627156 +Si 9.04220589 10.87444380 7.89062263 +Si 1.48747626 11.01390573 2.97197308 +Si 9.61322579 8.80030079 6.63385451 +Si 12.11059759 10.82522257 4.56844590 +Si 2.34683961 12.65523528 10.27977571 +Si 4.59288058 9.28544733 1.24737781 +Si 4.00809385 1.04788047 7.18057276 +Si 4.35556681 8.46088453 9.67599809 +Si 7.12689485 6.68672879 12.01847592 +Si 3.88498043 5.41640417 -0.32101321 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4.37739137 4.58146580 +Li 0.65866113 6.58692325 6.54196687 +Li 6.63442742 4.23849372 -0.21380300 +Li 6.87649642 5.43112006 9.86348410 +Li 9.54688935 10.30553439 2.06532060 +Li 7.06715394 2.84920659 4.49279405 +Li 7.03557360 9.45862347 2.12398875 +Li 12.70952714 -0.41323991 12.11556747 +Li 5.36996422 4.96602623 4.37741941 +Li 3.01972876 1.29350944 2.31269292 +Li 3.00145285 4.76095778 9.86962593 +Li 7.07428565 9.11912928 7.82548066 +Li 6.90727173 0.72859308 11.77224345 +Li 10.54417763 5.91846492 5.90887939 +Li 11.26871084 11.49998743 7.14055054 +Li 3.90457502 2.77557844 4.59809017 +Li 7.23935937 9.40122435 12.10184281 +Li 3.08269095 11.54194172 13.83030694 +Li 9.81233752 5.55265567 13.42879181 +Li 9.07172487 4.56092952 10.94060145 +Li 0.62291854 0.65297397 1.77734863 +Li 4.68405530 0.95460289 9.79425745 +Li 11.97389168 7.25832986 4.30788916 +Li 10.79425502 12.61610328 1.90148297 +Li 10.78464682 10.14044528 9.77618092 +Li 5.33733594 11.30413440 2.47280474 +Li 10.13363223 3.89301480 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1.50971147 2.67654108 11.08918647 +Li 2.48384098 11.54608653 6.62065654 +Li 6.74514430 6.57907640 2.29515579 +Li 9.52005439 11.30944123 4.36280999 +Li 0.35567208 9.68175757 11.69355520 diff --git a/structures/Li96Si64.out b/structures/Li96Si64.out new file mode 100644 index 0000000..f260dcb --- /dev/null +++ b/structures/Li96Si64.out @@ -0,0 +1,11 @@ +MD step: 0 +Lattice vectors (A) + 0.13806274E+02 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.13806274E+02 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.13806274E+02 +Volume: 0.177593E+05 au^3 0.263166E+04 A^3 +Pressure: 0.871449E-06 au 0.256389E+08 Pa +Potential Energy: -95.5322756388 H -2599.5655 eV +MD Kinetic Energy: 0.2231868829 H 6.0732 eV +Total MD Energy: -95.3090887559 H -2593.4923 eV +MD Temperature: 0.0009357941 au 295.5000 K diff --git a/structures/Li96Si64.xyz b/structures/Li96Si64.xyz new file mode 100644 index 0000000..8eda51d --- /dev/null +++ b/structures/Li96Si64.xyz @@ -0,0 +1,162 @@ +160 + +Si 2.55978130 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