{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbab" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.599247 ] [ 0 0.25 0.400753 ] [ 0.5 0.25 0.599247 ] [ 0.5 0.75 0.400753 ] [ 0.5 0.25 0.906001 ] [ 0 0.25 0.093999 ] [ 0 0.75 0.906001 ] [ 0.5 0.75 0.093999 ] [ 0 0.25 0.743075 ] [ 0.5 0.75 0.743075 ] [ 0 0.75 0.256925 ] [ 0.5 0.25 0.256925 ] [ 0.649189 0.104052 0.301242 ] [ 0.149189 0.895948 0.301242 ] [ 0.75 0.497706 0 ] [ 0.149189 0.395948 0.698758 ] [ 0.350811 0.895948 0.698758 ] [ 0.850811 0.104052 0.698758 ] [ 0.350811 0.395948 0.301242 ] [ 0.25 0.002294 0 ] [ 0.25 0.502294 0 ] [ 0 0.25 0.839234 ] [ 0.649189 0.604052 0.698758 ] [ 0.5 0.25 0.160766 ] [ 0 0.75 0.160766 ] [ 0.850811 0.604052 0.301242 ] [ 0.5 0.75 0.839234 ] [ 0.75 0.997706 0 ] [ 0.25 0.513265 0.5 ] [ 0.25 0.013265 0.5 ] [ 0.75 0.986735 0.5 ] [ 0.75 0.486735 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.40911123 "source-unit" "angstrom" } "b" { "source-value" 5.42051944 "source-unit" "angstrom" } "c" { "source-value" 13.82632914 "source-unit" "angstrom" } }