{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.112258 0.25 ] [ 0 0.887742 0.75 ] [ 0.5 0.612258 0.25 ] [ 0.5 0.387742 0.75 ] [ 0.311574 0.84233 0.886879 ] [ 0.311574 0.84233 0.613121 ] [ 0.308268 0.979267 0.75 ] [ 0.308268 0.020733 0.25 ] [ 0.311574 0.15767 0.386879 ] [ 0.311574 0.15767 0.113121 ] [ 0.688426 0.84233 0.886879 ] [ 0.688426 0.84233 0.613121 ] [ 0.691732 0.979267 0.75 ] [ 0.691732 0.020733 0.25 ] [ 0.688426 0.15767 0.386879 ] [ 0.688426 0.15767 0.113121 ] [ 0.811574 0.34233 0.886879 ] [ 0.811574 0.34233 0.613121 ] [ 0.808268 0.479267 0.75 ] [ 0.808268 0.520733 0.25 ] [ 0.811574 0.65767 0.386879 ] [ 0.811574 0.65767 0.113121 ] [ 0.188426 0.34233 0.886879 ] [ 0.188426 0.34233 0.613121 ] [ 0.191732 0.479267 0.75 ] [ 0.191732 0.520733 0.25 ] [ 0.188426 0.65767 0.386879 ] [ 0.188426 0.65767 0.113121 ] [ 0.260801 0.887406 0.75 ] [ 0.260801 0.112594 0.25 ] [ 0.739199 0.887406 0.75 ] [ 0.739199 0.112594 0.25 ] [ 0.760801 0.387406 0.75 ] [ 0.760801 0.612594 0.25 ] [ 0.239199 0.387406 0.75 ] [ 0.239199 0.612594 0.25 ] [ 0 0.112224 0.75 ] [ 0 0.339768 0.25 ] [ 0 0.660232 0.75 ] [ 0 0.887776 0.25 ] [ 0.5 0.612224 0.75 ] [ 0.5 0.839768 0.25 ] [ 0.5 0.160232 0.75 ] [ 0.5 0.387776 0.25 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.64111384 "source-unit" "angstrom" } "b" { "source-value" 10.50654736 "source-unit" "angstrom" } "c" { "source-value" 6.0121197 "source-unit" "angstrom" } }