{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.947504 0.75 0.31776 ] [ 0.447504 0.25 0.18224 ] [ 0.052496 0.25 0.68224 ] [ 0.552496 0.75 0.81776 ] [ 0.190715 0.433846 0.631405 ] [ 0.690715 0.566154 0.868595 ] [ 0.809285 0.933846 0.368595 ] [ 0.309285 0.066154 0.131405 ] [ 0.809285 0.566154 0.368595 ] [ 0.309285 0.433846 0.131405 ] [ 0.190715 0.066154 0.631405 ] [ 0.690715 0.933846 0.868595 ] [ 0.270337 0.75 0.868957 ] [ 0.770337 0.25 0.631043 ] [ 0.729663 0.25 0.131043 ] [ 0.229663 0.75 0.368957 ] [ 0.569924 0.75 0.635702 ] [ 0.069924 0.25 0.864298 ] [ 0.430076 0.25 0.364298 ] [ 0.930076 0.75 0.135702 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "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" 4.95682122 "source-unit" "angstrom" } "b" { "source-value" 6.75433104 "source-unit" "angstrom" } "c" { "source-value" 8.47943 "source-unit" "angstrom" } }