{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.206826 ] [ 0.5 0.5 0.793174 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0 0 0.374825 ] [ 0 0 0.625175 ] [ 0 0 0.164615 ] [ 0 0.5 0.387644 ] [ 0.5 0 0.387644 ] [ 0.5 0 0.612356 ] [ 0.5 0.5 0 ] [ 0 0.5 0.612356 ] [ 0 0 0.835385 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Tl" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.87822816 "source-unit" "angstrom" } "c" { "source-value" 12.81036143 "source-unit" "angstrom" } }