{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.864595 0.5 ] [ 0.5 0.135405 0.5 ] [ 0 0.364595 0.5 ] [ 0 0.635405 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.939425 0 ] [ 0 0.060575 0 ] [ 0 0.787438 0 ] [ 0 0.212562 0 ] [ 0.5 0.439425 0 ] [ 0.5 0.560575 0 ] [ 0.5 0.287438 0 ] [ 0.5 0.712562 0 ] [ 0.5 0.781538 0 ] [ 0.5 0.218462 0 ] [ 0.5 0.948888 0 ] [ 0.5 0.051112 0 ] [ 0 0.948793 0.5 ] [ 0 0.051207 0.5 ] [ 0 0.854821 0 ] [ 0 0.145179 0 ] [ 0 0.281538 0 ] [ 0 0.718462 0 ] [ 0 0.448888 0 ] [ 0 0.551112 0 ] [ 0.5 0.448793 0.5 ] [ 0.5 0.551207 0.5 ] [ 0.5 0.354821 0 ] [ 0.5 0.645179 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "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" 3.89120436 "source-unit" "angstrom" } "b" { "source-value" 27.46396501 "source-unit" "angstrom" } "c" { "source-value" 3.87346388 "source-unit" "angstrom" } }