{ "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 0.13573 0.5 ] [ 0.5 0.86427 0.5 ] [ 0 0.63573 0.5 ] [ 0 0.36427 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.93845 0 ] [ 0 0.06155 0 ] [ 0 0.787348 0 ] [ 0 0.212652 0 ] [ 0.5 0.43845 0 ] [ 0.5 0.56155 0 ] [ 0.5 0.287348 0 ] [ 0.5 0.712652 0 ] [ 0 0.854591 0 ] [ 0 0.145409 0 ] [ 0.5 0.947906 0 ] [ 0.5 0.052094 0 ] [ 0 0.947722 0.5 ] [ 0 0.052278 0.5 ] [ 0.5 0.781519 0 ] [ 0.5 0.218481 0 ] [ 0.5 0.354591 0 ] [ 0.5 0.645409 0 ] [ 0 0.447906 0 ] [ 0 0.552094 0 ] [ 0.5 0.447722 0.5 ] [ 0.5 0.552278 0.5 ] [ 0 0.281519 0 ] [ 0 0.718481 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "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" 3.89960405 "source-unit" "angstrom" } "b" { "source-value" 27.50377736 "source-unit" "angstrom" } "c" { "source-value" 3.88992193 "source-unit" "angstrom" } }