{ "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" [ [ 0.936603 0 0.788706 ] [ 0.063397 0 0.211294 ] [ 0.436603 0.5 0.788706 ] [ 0.563397 0.5 0.211294 ] [ 0.093743 0.815187 0.352248 ] [ 0.093743 0.184813 0.352248 ] [ 0.906257 0.184813 0.647752 ] [ 0.237772 0 0.202393 ] [ 0.906257 0.815187 0.647752 ] [ 0.762228 0 0.797607 ] [ 0.593743 0.315187 0.352248 ] [ 0.593743 0.684813 0.352248 ] [ 0.406257 0.684813 0.647752 ] [ 0.737772 0.5 0.202393 ] [ 0.406257 0.315187 0.647752 ] [ 0.262228 0.5 0.797607 ] [ 0.171038 0 0.774466 ] [ 0 0.762742 0 ] [ 0.828962 0 0.225534 ] [ 0 0.237258 0 ] [ 0.671038 0.5 0.774466 ] [ 0.5 0.262742 0 ] [ 0.328962 0.5 0.225534 ] [ 0.5 0.737258 0 ] [ 0.344389 0 0.205543 ] [ 0.655611 0 0.794457 ] [ 0.890723 0.300537 0.565404 ] [ 0.890723 0.699463 0.565404 ] [ 0.109277 0.300537 0.434596 ] [ 0.109277 0.699463 0.434596 ] [ 0.844389 0.5 0.205543 ] [ 0.155611 0.5 0.794457 ] [ 0.390723 0.800537 0.565404 ] [ 0.390723 0.199463 0.565404 ] [ 0.609277 0.800537 0.434596 ] [ 0.609277 0.199463 0.434596 ] ] } "species" { "source-value" [ "Ru" "Ru" "Ru" "Ru" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "O" "O" "O" "O" "O" "O" "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" 10.87586043 "source-unit" "angstrom" } "b" { "source-value" 7.50392443929 "source-unit" "angstrom" } "c" { "source-value" 9.56670161346 "source-unit" "angstrom" } "beta" { "source-value" 106.357516155 "source-unit" "degree" } }