{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.628767 0.128767 0 ] [ 0.871233 0.628767 0 ] [ 0.128767 0.371233 0 ] [ 0.371233 0.871233 0 ] [ 0.128767 0.628767 0.5 ] [ 0.371233 0.128767 0.5 ] [ 0.628767 0.871233 0.5 ] [ 0.871233 0.371233 0.5 ] [ 0.333972 0.166028 0 ] [ 0.166028 0.666028 0 ] [ 0.666028 0.833972 0 ] [ 0.833972 0.333972 0 ] [ 0.833972 0.666028 0.5 ] [ 0.666028 0.166028 0.5 ] [ 0.166028 0.333972 0.5 ] [ 0.333972 0.833972 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.67536251757 "source-unit" "angstrom" } "c" { "source-value" 8.51610016445 "source-unit" "angstrom" } }