{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.94601 0.791781 0.045825 ] [ 0.863457 0.580733 0.75 ] [ 0.636543 0.080733 0.25 ] [ 0.363457 0.919267 0.75 ] [ 0.136543 0.419267 0.25 ] [ 0.05399 0.208219 0.545825 ] [ 0.44601 0.708219 0.454175 ] [ 0.55399 0.291781 0.954175 ] [ 0.44601 0.708219 0.045825 ] [ 0.94601 0.791781 0.454175 ] [ 0.55399 0.291781 0.545825 ] [ 0.05399 0.208219 0.954175 ] [ 0.216454 0.986185 0.25 ] [ 0.283546 0.486185 0.75 ] [ 0.716454 0.513815 0.25 ] [ 0.783546 0.013815 0.75 ] [ 0.668734 0.949219 0.916069 ] [ 0.803103 0.245464 0.75 ] [ 0.696897 0.745464 0.25 ] [ 0.303103 0.254536 0.75 ] [ 0.196897 0.754536 0.25 ] [ 0.998975 0.919934 0.75 ] [ 0.501025 0.419934 0.25 ] [ 0.498975 0.580066 0.75 ] [ 0.001025 0.080066 0.25 ] [ 0.331266 0.050781 0.416069 ] [ 0.168734 0.550781 0.583931 ] [ 0.831266 0.449219 0.083931 ] [ 0.331266 0.050781 0.083931 ] [ 0.668734 0.949219 0.583931 ] [ 0.831266 0.449219 0.416069 ] [ 0.168734 0.550781 0.916069 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "V" "V" "V" "V" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.22006054 "source-unit" "angstrom" } "b" { "source-value" 9.31987476 "source-unit" "angstrom" } "c" { "source-value" 10.73988288 "source-unit" "angstrom" } }