{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.979494 0.25 ] [ 0 0.020506 0.75 ] [ 0 0.312999 0.75 ] [ 0 0.687001 0.25 ] [ 0.5 0.479494 0.25 ] [ 0.5 0.520506 0.75 ] [ 0.5 0.812999 0.75 ] [ 0.5 0.187001 0.25 ] [ 0.330734 0.003348 0.350768 ] [ 0.169366 0.163048 0.149313 ] [ 0.851829 0.166741 0.876075 ] [ 0.148171 0.166741 0.623925 ] [ 0.330734 0.996652 0.850768 ] [ 0.169366 0.836952 0.649313 ] [ 0.669266 0.003348 0.149232 ] [ 0.851829 0.833259 0.376075 ] [ 0.830634 0.163048 0.350687 ] [ 0.830634 0.836952 0.850687 ] [ 0.148171 0.833259 0.123925 ] [ 0.669266 0.996652 0.649232 ] [ 0.830734 0.503348 0.350768 ] [ 0.669366 0.663048 0.149313 ] [ 0.351829 0.666741 0.876075 ] [ 0.648171 0.666741 0.623925 ] [ 0.830734 0.496652 0.850768 ] [ 0.669366 0.336952 0.649313 ] [ 0.169266 0.503348 0.149232 ] [ 0.351829 0.333259 0.376075 ] [ 0.330634 0.663048 0.350687 ] [ 0.330634 0.336952 0.850687 ] [ 0.648171 0.333259 0.123925 ] [ 0.169266 0.496652 0.649232 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" 6.26492018505 "source-unit" "angstrom" } "b" { "source-value" 10.0311048292 "source-unit" "angstrom" } "c" { "source-value" 13.1036906818 "source-unit" "angstrom" } "beta" { "source-value" 90.3100437193 "source-unit" "degree" } }