{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.015863 0.291177 ] [ 0.5 0.254632 0.111085 ] [ 0.5 0.245368 0.611085 ] [ 0 0.484137 0.791177 ] [ 0 0.5 0.5 ] [ 0 0.515863 0.208823 ] [ 0.5 0.754632 0.388915 ] [ 0.5 0.745368 0.888915 ] [ 0 0.984137 0.708823 ] [ 0.5 0.214631 0.856187 ] [ 0.5 0.285369 0.356187 ] [ 0.5 0.714631 0.643813 ] [ 0.5 0.785369 0.143813 ] [ 0 0.112843 0.148271 ] [ 0 0.120806 0.591171 ] [ 0.5 0.139741 0.344997 ] [ 0.5 0.151836 0.957021 ] [ 0.5 0.130384 0.763538 ] [ 0.5 0.369616 0.263538 ] [ 0.5 0.348164 0.457021 ] [ 0.5 0.360259 0.844997 ] [ 0 0.379194 0.091171 ] [ 0 0.387157 0.648271 ] [ 0 0.612843 0.351729 ] [ 0 0.620806 0.908829 ] [ 0.5 0.639741 0.155003 ] [ 0.5 0.651836 0.542979 ] [ 0.5 0.630384 0.736462 ] [ 0.5 0.869616 0.236462 ] [ 0.5 0.848164 0.042979 ] [ 0.5 0.860259 0.655003 ] [ 0 0.879194 0.408829 ] [ 0 0.887157 0.851729 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "B" "B" "B" "B" "O" "O" "O" "O" "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" 3.12255801 "source-unit" "angstrom" } "b" { "source-value" 9.44161104 "source-unit" "angstrom" } "c" { "source-value" 12.40402236 "source-unit" "angstrom" } }