{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.048818 0.382645 0.870527 ] [ 0.048818 0.117355 0.370527 ] [ 0.548818 0.617355 0.129473 ] [ 0.451182 0.117355 0.370527 ] [ 0.25 0.444747 0.329873 ] [ 0.548818 0.882645 0.629473 ] [ 0.25 0.367979 0.748366 ] [ 0.75 0.632021 0.251634 ] [ 0.75 0.944747 0.170127 ] [ 0.951182 0.882645 0.629473 ] [ 0.951182 0.617355 0.129473 ] [ 0.25 0.055253 0.829873 ] [ 0.75 0.867979 0.751634 ] [ 0.75 0.555253 0.670127 ] [ 0.25 0.132021 0.248366 ] [ 0.451182 0.382645 0.870527 ] [ 0.056935 0.052354 0.2903 ] [ 0.443065 0.447646 0.7903 ] [ 0.556935 0.552354 0.2097 ] [ 0.058032 0.145099 0.871009 ] [ 0.558032 0.645099 0.628991 ] [ 0.556935 0.947646 0.7097 ] [ 0.056935 0.447646 0.7903 ] [ 0.443065 0.052354 0.2903 ] [ 0.941968 0.645099 0.628991 ] [ 0.058032 0.354901 0.371009 ] [ 0.941968 0.854901 0.128991 ] [ 0.558032 0.854901 0.128991 ] [ 0.943065 0.552354 0.2097 ] [ 0.441968 0.145099 0.871009 ] [ 0.943065 0.947646 0.7097 ] [ 0.441968 0.354901 0.371009 ] [ 0.25 0.725148 0.481811 ] [ 0.75 0.274852 0.518189 ] [ 0.75 0.79595 0.960564 ] [ 0.25 0.29595 0.539436 ] [ 0.25 0.774852 0.981811 ] [ 0.25 0.20405 0.039436 ] [ 0.75 0.225148 0.018189 ] [ 0.75 0.70405 0.460564 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.73238637 "source-unit" "angstrom" } "b" { "source-value" 6.82820389 "source-unit" "angstrom" } "c" { "source-value" 19.39860133 "source-unit" "angstrom" } }