Dataset Open Access

Dataset: Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures

Lütgert, Bernhard Julian; Vorberger, Jan; Hartley, Nicholas; Voigt, Katja; Rödel, Melanie; Schuster, Anja; Benuzzi-Mounaix, Alessandra; Brown, Shaughnessy; Cowan, Thomas; Cunningham, Eric; Döppner, Tilo; Falcone, Roger W.; Fletcher, Luke B.; Galtier, Eric; Glenzer, Siegfried H.; Laso García, Alejandro; Gericke, Dirk O.; Heimann, Phil A.; Lee, Hae J.; McBride, Emma E.; Pelka, Alexander; Prencipe, Irene; Saunders, Alison M.; Schölmerich, Markus; Schörner, Maximilian; Sun, Peihao; Vinci, Tommaso; Ravasio, Alessandra; Kraus, Dominik


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    <subfield code="a">&lt;p&gt;This repository contains raw-data related to our publication &amp;quot;Measuring the structure and equation of state of polyethylene terephthalate at megabar pressures&amp;quot;.&lt;/p&gt;

&lt;p&gt;The XRD data in the &amp;quot;LCLS&amp;quot; folder is accompanied with a &amp;quot;calibration.poni&amp;quot; file that provides information about the experiment&amp;#39;s geometry and can be used in &lt;a href="https://doi.org/10.1107/S1600577520000776"&gt;pyFAI&lt;/a&gt; (&lt;a href="https://github.com/silx-kit/pyFAI"&gt;GitHub page&lt;/a&gt;) or &lt;a href="https://dx.doi.org/10.1080/08957959.2015.1059835"&gt;Dioptas&lt;/a&gt; (&lt;a href="https://github.com/Dioptas/Dioptas"&gt;GitHub page&lt;/a&gt;) to integrate the two-dimensional data azimuthally. Integrated XRD data after background-subtraction and filter-corrections is presented in Fig. 2 and 3 of the manuscript while 2D data of run 215 is used in Fig. 1. The &amp;quot;shotlist.csv&amp;quot; file contains information about the relative X-ray to drive-laser timing, shot-type and X-ray energy for the individual events.&lt;/p&gt;

&lt;p&gt;VISAR, SOP and reflectivity measurements can be found in the &amp;quot;LULI&amp;quot; directory. 2&amp;omega;-VISAR and SOP datasets of shot 08 are displayed as inserts in Fig. 5 (the first after performing a ghost-fringe subtraction). &amp;quot;shotlist.csv&amp;quot; provides additional parameters.&lt;/p&gt;

&lt;p&gt;The DFTMD folder contains the results of our density functional theory molecular dynamics simulation.&lt;br&gt;
In the &amp;quot;XRD&amp;quot; subdirectory, &amp;quot;wrofk_mylar_chomd*.dat&amp;quot; files can be found in which the quantities to calculate the lineouts in Fig. 3 and 4 are saved for given temperatures, pressures and densities. The header of those files is given in &amp;quot;header.txt&amp;quot; and additional information about the conditions and settings for individual calculations can be obtained from &amp;quot;param_mylar_md.txt&amp;quot;.&lt;br&gt;
The dataset for the Hugoniot curve from our DFT-MD equation-of-state (which is plotted in Fig. 5) is provided in the &amp;quot;Hugoniot&amp;quot; sub-folder.&lt;/p&gt;</subfield>
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