{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.265887 0.25 ] [ 0.75 0.734113 0.75 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.75 0.205188 0.75 ] [ 0.25 0.794812 0.25 ] [ 0 0 0.5 ] [ 0.75 0.409939 0.060373 ] [ 0.25 0.590061 0.939627 ] [ 0.75 0.409939 0.439627 ] [ 0.25 0.590061 0.560373 ] [ 0.25 0.148492 0.75 ] [ 0.75 0.851508 0.25 ] [ 0.25 0.996997 0.111871 ] [ 0.25 0.574005 0.120525 ] [ 0.75 0.425995 0.620525 ] [ 0.537319 0.260659 0.088006 ] [ 0.462681 0.739341 0.588006 ] [ 0.037319 0.739341 0.588006 ] [ 0.75 0.003003 0.888129 ] [ 0.962681 0.260659 0.088006 ] [ 0.962681 0.260659 0.411994 ] [ 0.037319 0.739341 0.911994 ] [ 0.25 0.996997 0.388129 ] [ 0.75 0.003003 0.611871 ] [ 0.462681 0.739341 0.911994 ] [ 0.537319 0.260659 0.411994 ] [ 0.75 0.425995 0.879475 ] [ 0.25 0.574005 0.379475 ] ] } "species" { "source-value" [ "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Cl" "Cl" "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" 6.37011635 "source-unit" "angstrom" } "b" { "source-value" 7.06369664 "source-unit" "angstrom" } "c" { "source-value" 9.56992157 "source-unit" "angstrom" } }