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The AFLOW Library of Crystallographic Prototypes: Part 3
David Hicks, Michael J. Mehl, Marco Esters +5
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of th…
The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
Michael J. Mehl, Mateo Ronquillo, David Hicks +7
At ambient pressure tin transforms from its ground-state semi-metal -Sn (diamond structure) phase to the compact metallic -Sn phase at 13C (286K). There may be a furt…
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
David Hicks, Cormac Toher, Denise C. Ford +5
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFind…