{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.983954 0.5 0.223805 ] [ 0.016046 0.5 0.776195 ] [ 0.5 0.5 0.5 ] [ 0.483954 0 0.223805 ] [ 0.516046 0 0.776195 ] [ 0 0 0.5 ] [ 0.912917 0 0.574201 ] [ 0.654705 0.676332 0.691527 ] [ 0.119389 0.5 0.471169 ] [ 0.014207 0.686089 0.166995 ] [ 0.087083 0 0.425799 ] [ 0.345295 0.676332 0.308473 ] [ 0.654705 0.323668 0.691527 ] [ 0.71551 0 0.910676 ] [ 0.985793 0.313911 0.833005 ] [ 0.28449 0 0.089324 ] [ 0.880611 0.5 0.528831 ] [ 0.345295 0.323668 0.308473 ] [ 0.014207 0.313911 0.166995 ] [ 0 0 0 ] [ 0.985793 0.686089 0.833005 ] [ 0.412917 0.5 0.574201 ] [ 0.154705 0.176332 0.691527 ] [ 0.619389 0 0.471169 ] [ 0.514207 0.186089 0.166995 ] [ 0.587083 0.5 0.425799 ] [ 0.845295 0.176332 0.308473 ] [ 0.154705 0.823668 0.691527 ] [ 0.21551 0.5 0.910676 ] [ 0.485793 0.813911 0.833005 ] [ 0.78449 0.5 0.089324 ] [ 0.380611 0 0.528831 ] [ 0.845295 0.823668 0.308473 ] [ 0.514207 0.813911 0.166995 ] [ 0.5 0.5 0 ] [ 0.485793 0.186089 0.833005 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 15.2884740093 "source-unit" "angstrom" } "b" { "source-value" 8.67712916 "source-unit" "angstrom" } "c" { "source-value" 12.819109686 "source-unit" "angstrom" } "beta" { "source-value" 142.911414554 "source-unit" "degree" } }