{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.326779 0.826779 0.5 ] [ 0.826779 0.673221 0.5 ] [ 0.173221 0.326779 0.5 ] [ 0.673221 0.173221 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.138934 0.638934 0.243333 ] [ 0.861066 0.361066 0.243333 ] [ 0.361066 0.138934 0.243333 ] [ 0.638934 0.861066 0.243333 ] [ 0.138934 0.638934 0.756667 ] [ 0.638934 0.861066 0.756667 ] [ 0.361066 0.138934 0.756667 ] [ 0.861066 0.361066 0.756667 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Cu" "Cu" "O" "O" "O" "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" 6.76578988 "source-unit" "angstrom" } "c" { "source-value" 5.88366528 "source-unit" "angstrom" } }