{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.704168 0 0 ] [ 0 0.704168 0 ] [ 0 0.295832 0 ] [ 0.295832 0 0 ] [ 0 0 0.209262 ] [ 0 0 0.790738 ] [ 0.204168 0.5 0.5 ] [ 0.5 0.204168 0.5 ] [ 0.5 0.795832 0.5 ] [ 0.795832 0.5 0.5 ] [ 0.5 0.5 0.709262 ] [ 0.5 0.5 0.290738 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.85259142061 "source-unit" "angstrom" } "c" { "source-value" 9.24257939198 "source-unit" "angstrom" } }