{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.25 0.123022 ] [ 0.5 0.75 0.876978 ] [ 0 0.75 0.623022 ] [ 0 0.25 0.376978 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.75 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.75 0.20817 ] [ 0.5 0.25 0.79183 ] [ 0 0.25 0.70817 ] [ 0 0.75 0.29183 ] [ 0.792123 0.940915 0.126245 ] [ 0 0.75 0.935784 ] [ 0.792123 0.559085 0.126245 ] [ 0.207877 0.940915 0.126245 ] [ 0.792123 0.440915 0.873755 ] [ 0.207877 0.559085 0.126245 ] [ 0.207877 0.440915 0.873755 ] [ 0.792123 0.059085 0.873755 ] [ 0.207877 0.059085 0.873755 ] [ 0 0.25 0.064216 ] [ 0.292123 0.440915 0.626245 ] [ 0.5 0.25 0.435784 ] [ 0.292123 0.059085 0.626245 ] [ 0.707877 0.440915 0.626245 ] [ 0.292123 0.940915 0.373755 ] [ 0.707877 0.059085 0.626245 ] [ 0.707877 0.940915 0.373755 ] [ 0.292123 0.559085 0.373755 ] [ 0.707877 0.559085 0.373755 ] [ 0.5 0.75 0.564216 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Ti" "Ti" "Ti" "Ti" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.28520299 "source-unit" "angstrom" } "b" { "source-value" 7.29363371 "source-unit" "angstrom" } "c" { "source-value" 10.77726692 "source-unit" "angstrom" } }