{ "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 0 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0.668547 0 ] [ 0.331453 0 0 ] [ 0.668547 0 0 ] [ 0 0.331453 0 ] [ 0 0.222847 0.5 ] [ 0.777153 0 0.5 ] [ 0.222847 0 0.5 ] [ 0 0.777153 0.5 ] [ 0.5 0.168547 0.5 ] [ 0.831453 0.5 0.5 ] [ 0.168547 0.5 0.5 ] [ 0.5 0.831453 0.5 ] [ 0.5 0.722847 0 ] [ 0.277153 0.5 0 ] [ 0.722847 0.5 0 ] [ 0.5 0.277153 0 ] ] } "species" { "source-value" [ "Sc" "Sc" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.67153004687 "source-unit" "angstrom" } "c" { "source-value" 5.15753705776 "source-unit" "angstrom" } }