{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.616925 0.577255 ] [ 0 0.383075 0.422745 ] [ 0 0.116925 0.922745 ] [ 0 0.883075 0.077255 ] [ 0 0.401875 0.737116 ] [ 0 0.598125 0.262884 ] [ 0 0.901875 0.762884 ] [ 0 0.098125 0.237116 ] [ 0.5 0.422123 0.598573 ] [ 0.5 0.577877 0.401427 ] [ 0.5 0.922123 0.901427 ] [ 0.5 0.077877 0.098573 ] [ 0.5 0.184379 0.776913 ] [ 0.5 0.815621 0.223087 ] [ 0.5 0.684379 0.723087 ] [ 0.5 0.315621 0.276913 ] [ 0 0.917309 0.559986 ] [ 0 0.082691 0.440014 ] [ 0 0.417309 0.940014 ] [ 0 0.582691 0.059986 ] [ 0.5 0.904298 0.570897 ] [ 0.5 0.095702 0.429103 ] [ 0.5 0.404298 0.929103 ] [ 0.5 0.595702 0.070897 ] [ 0.27553 0.865322 0.414623 ] [ 0.27553 0.134678 0.585377 ] [ 0.72447 0.365322 0.085377 ] [ 0.72447 0.634678 0.914623 ] [ 0.72447 0.134678 0.585377 ] [ 0.72447 0.865322 0.414623 ] [ 0.27553 0.634678 0.914623 ] [ 0.27553 0.365322 0.085377 ] [ 0.245293 0 0 ] [ 0.754707 0.5 0.5 ] [ 0.754707 0 0 ] [ 0.245293 0.5 0.5 ] [ 0 0.229331 0.523447 ] [ 0 0.770669 0.476553 ] [ 0 0.729331 0.976553 ] [ 0 0.270669 0.023447 ] [ 0 0.048023 0.653057 ] [ 0 0.951977 0.346943 ] [ 0 0.548023 0.846943 ] [ 0 0.451977 0.153057 ] [ 0.5 0.24556 0.513514 ] [ 0.5 0.75444 0.486486 ] [ 0.5 0.74556 0.986486 ] [ 0.5 0.25444 0.013514 ] [ 0.5 0.040606 0.665937 ] [ 0.5 0.959394 0.334063 ] [ 0.762991 0.311386 0.861201 ] [ 0.5 0.540606 0.834063 ] [ 0.247152 0.960731 0.172722 ] [ 0.247152 0.039269 0.827278 ] [ 0.752848 0.460731 0.327278 ] [ 0.752848 0.539269 0.672722 ] [ 0.752848 0.039269 0.827278 ] [ 0.752848 0.960731 0.172722 ] [ 0.247152 0.539269 0.672722 ] [ 0.247152 0.460731 0.327278 ] [ 0.237009 0.688614 0.138799 ] [ 0.237009 0.311386 0.861201 ] [ 0.762991 0.188614 0.361201 ] [ 0.762991 0.811386 0.638799 ] [ 0.263476 0.225852 0.173858 ] [ 0.263476 0.774148 0.826142 ] [ 0.736524 0.725852 0.326142 ] [ 0.736524 0.274148 0.673858 ] [ 0.736524 0.774148 0.826142 ] [ 0.736524 0.225852 0.173858 ] [ 0.263476 0.274148 0.673858 ] [ 0.263476 0.725852 0.326142 ] [ 0.237009 0.188614 0.361201 ] [ 0.237009 0.811386 0.638799 ] [ 0.762991 0.688614 0.138799 ] [ 0.5 0.459394 0.165937 ] ] } "species" { "source-value" [ "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.74842722 "source-unit" "angstrom" } "b" { "source-value" 10.85824056 "source-unit" "angstrom" } "c" { "source-value" 16.09709902 "source-unit" "angstrom" } }