{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.625 0.125 0.125 ] [ 0.375 0.875 0.125 ] [ 0.125 0.375 0.875 ] [ 0.875 0.625 0.875 ] [ 0.625 0.625 0.625 ] [ 0.375 0.375 0.625 ] [ 0.125 0.875 0.375 ] [ 0.875 0.125 0.375 ] [ 0.125 0.125 0.625 ] [ 0.875 0.875 0.625 ] [ 0.625 0.375 0.375 ] [ 0.375 0.625 0.375 ] [ 0.125 0.625 0.125 ] [ 0.875 0.375 0.125 ] [ 0.625 0.875 0.875 ] [ 0.375 0.125 0.875 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0 ] [ 0.5 0 0.248338 ] [ 0.75 0.75 0.998338 ] [ 0 0 0.251662 ] [ 0.25 0.75 0.001662 ] [ 0.5 0.5 0.748338 ] [ 0.75 0.25 0.498338 ] [ 0 0.5 0.751662 ] [ 0.25 0.25 0.501662 ] [ 0 0 0.748338 ] [ 0.25 0.75 0.498338 ] [ 0.5 0 0.751662 ] [ 0.75 0.75 0.501662 ] [ 0 0.5 0.248338 ] [ 0.25 0.25 0.998338 ] [ 0.5 0.5 0.251662 ] [ 0.75 0.25 0.001662 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.04619575 "source-unit" "angstrom" } "b" { "source-value" 9.76117358 "source-unit" "angstrom" } "c" { "source-value" 10.89997373 "source-unit" "angstrom" } }