{ "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 0.196272 ] [ 0.5 0.5 0.803728 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0 0 0.369412 ] [ 0 0 0.630588 ] [ 0.5 0 0.615062 ] [ 0 0.5 0.615062 ] [ 0.5 0 0.384938 ] [ 0 0.5 0.384938 ] [ 0 0 0.149853 ] [ 0 0 0.850147 ] ] } "species" { "source-value" [ "Ba" "Ba" "Lu" "Cu" "Cu" "Cu" "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" 3.85109858 "source-unit" "angstrom" } "c" { "source-value" 12.11118027 "source-unit" "angstrom" } }