17433 3 63286 document 17433 Volume.tar.gz application/gzip 694dbe29e80d786978fb550d962eda05 MD5 2535076947 2023-09-29 07:26:15 https://researchdata.bath.ac.uk/1309/13/Volume.tar.gz 1309 13 13 application/gzip other This subdirectory handles site- and density-based analysis. It contains one Jupyter notebook. It also contains a set of subdirectiories labeled SQS1 to SQS11. Each of these directories contains four run files labelled r1 to r4. These runs follow each other numerically. Each directory contains the following files: OUTCAR, POSCAR (starting structure), CONTCAR (final structure), vasprun.xml and INCAR. en public cc_by

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