{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.733006 0.43073 ] [ 0.5 0.233006 0.06927 ] [ 0 0.266994 0.56927 ] [ 0.5 0.766994 0.93073 ] [ 0 0.619414 0.187496 ] [ 0.5 0.263528 0.802381 ] [ 0.5 0.736472 0.197619 ] [ 0.809822 0.5 0.5 ] [ 0.5 0.880586 0.687496 ] [ 0.690178 0 0 ] [ 0 0.236472 0.302381 ] [ 0.190178 0.5 0.5 ] [ 0 0.380586 0.812504 ] [ 0 0.763528 0.697619 ] [ 0.309822 0 0 ] [ 0.5 0.119414 0.312504 ] [ 0.161489 0.849688 0.397756 ] [ 0.338511 0.349688 0.102244 ] [ 0.338511 0.650312 0.897756 ] [ 0.661489 0.650312 0.897756 ] [ 0.661489 0.349688 0.102244 ] [ 0.838511 0.150312 0.602244 ] [ 0.161489 0.150312 0.602244 ] [ 0.838511 0.849688 0.397756 ] ] } "species" { "source-value" [ "Re" "Re" "Re" "Re" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.46708211 "source-unit" "angstrom" } "b" { "source-value" 8.52115869 "source-unit" "angstrom" } "c" { "source-value" 8.5356232 "source-unit" "angstrom" } }