{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.202322 0.25 ] [ 0.5 0.797678 0.75 ] [ 0 0.702322 0.25 ] [ 0 0.297678 0.75 ] [ 0 0.936809 0.75 ] [ 0 0.063191 0.25 ] [ 0.5 0.436809 0.75 ] [ 0.5 0.563191 0.25 ] [ 0.5 0.851575 0.063013 ] [ 0.5 0.851575 0.436987 ] [ 0.5 0.148425 0.936987 ] [ 0.5 0.148425 0.563013 ] [ 0 0.351575 0.063013 ] [ 0 0.351575 0.436987 ] [ 0 0.648425 0.936987 ] [ 0 0.648425 0.563013 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.05965764 "source-unit" "angstrom" } "b" { "source-value" 13.02855836 "source-unit" "angstrom" } "c" { "source-value" 8.48403153 "source-unit" "angstrom" } }