{ "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" [ [ 0.338108 0 0.259678 ] [ 0.661892 0 0.740322 ] [ 0.838108 0.5 0.259678 ] [ 0.161892 0.5 0.740322 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.833849 0 0.190526 ] [ 0.081495 0.75869 0.279093 ] [ 0.081495 0.24131 0.279093 ] [ 0.918505 0.75869 0.720907 ] [ 0.918505 0.24131 0.720907 ] [ 0.166151 0 0.809474 ] [ 0.333849 0.5 0.190526 ] [ 0.581495 0.25869 0.279093 ] [ 0.581495 0.74131 0.279093 ] [ 0.418505 0.25869 0.720907 ] [ 0.418505 0.74131 0.720907 ] [ 0.666151 0.5 0.809474 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Cr" "Cr" "Cr" "Cr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.99062809 "source-unit" "angstrom" } "b" { "source-value" 8.10579014 "source-unit" "angstrom" } "c" { "source-value" 7.02522109 "source-unit" "angstrom" } "beta" { "source-value" 95.3124507 "source-unit" "degree" } }