{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.472927 0.25 0.007545 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.527073 0.75 0.992455 ] [ 0.197916 0.959622 0.809926 ] [ 0.826163 0.25 0.534049 ] [ 0.173837 0.75 0.465951 ] [ 0.197916 0.540378 0.809926 ] [ 0.802084 0.040378 0.190074 ] [ 0.802084 0.459622 0.190074 ] [ 0.891172 0.75 0.720541 ] [ 0.108828 0.25 0.279459 ] [ 0.632954 0.493229 0.184623 ] [ 0.330526 0.75 0.396681 ] [ 0.669474 0.25 0.603319 ] [ 0.367046 0.506771 0.815377 ] [ 0.367046 0.993229 0.815377 ] [ 0.632954 0.006771 0.184623 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "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" 5.74176398447 "source-unit" "angstrom" } "b" { "source-value" 6.17329967 "source-unit" "angstrom" } "c" { "source-value" 5.80105808835 "source-unit" "angstrom" } "beta" { "source-value" 90.5994194189 "source-unit" "degree" } }