{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.438096 0.5 0.75 ] [ 0.561904 0 0.25 ] [ 0.561904 0.5 0.25 ] [ 0.438096 0 0.75 ] [ 0.449619 0.75 0.405828 ] [ 0.449619 0.25 0.094172 ] [ 0.550381 0.25 0.594172 ] [ 0.550381 0.75 0.905828 ] [ 0.993807 0.75 0.061818 ] [ 0.993807 0.25 0.438182 ] [ 0.006193 0.25 0.938182 ] [ 0.006193 0.75 0.561818 ] [ 0.425467 0.75 0.837179 ] [ 0.425467 0.25 0.662821 ] [ 0.574533 0.25 0.162821 ] [ 0.574533 0.75 0.337179 ] [ 0.944967 0.414941 0.866947 ] [ 0.944967 0.585059 0.633053 ] [ 0.055033 0.914941 0.133053 ] [ 0.055033 0.085059 0.366947 ] [ 0.322684 0.75 0.544739 ] [ 0.322684 0.25 0.955261 ] [ 0.677316 0.25 0.455261 ] [ 0.677316 0.75 0.044739 ] [ 0.944967 0.914941 0.633053 ] [ 0.944967 0.085059 0.866947 ] [ 0.055033 0.414941 0.366947 ] [ 0.055033 0.585059 0.133053 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "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" 4.77626942 "source-unit" "angstrom" } "b" { "source-value" 7.38510052 "source-unit" "angstrom" } "c" { "source-value" 11.69828679 "source-unit" "angstrom" } }