{ "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" [ [ 0.25 0.75 0 ] [ 0.25 0.5 0.25 ] [ 0 0.75 0.25 ] [ 0.5 0 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0 0.75 ] [ 0 0.25 0.75 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0 0.25 ] [ 0.5 0.25 0.25 ] [ 0 0.5 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.5 0.75 ] [ 0.5 0.75 0.75 ] [ 0 0 0.5 ] [ 0.875 0.698683 0.875 ] [ 0.625 0.448683 0.125 ] [ 0.875 0.051317 0.875 ] [ 0.625 0.801317 0.125 ] [ 0.875 0.198683 0.375 ] [ 0.625 0.948683 0.625 ] [ 0.875 0.551317 0.375 ] [ 0.625 0.301317 0.625 ] [ 0.375 0.198683 0.875 ] [ 0.125 0.948683 0.125 ] [ 0.375 0.551317 0.875 ] [ 0.125 0.301317 0.125 ] [ 0.375 0.698683 0.375 ] [ 0.125 0.448683 0.625 ] [ 0.375 0.051317 0.375 ] [ 0.125 0.801317 0.625 ] [ 0.875 0.875 0.008108 ] [ 0.625 0.625 0.991892 ] [ 0.125 0.625 0.758108 ] [ 0.375 0.875 0.241892 ] [ 0.875 0.375 0.508108 ] [ 0.625 0.125 0.491892 ] [ 0.125 0.125 0.258108 ] [ 0.375 0.375 0.741892 ] [ 0.375 0.375 0.008108 ] [ 0.125 0.125 0.991892 ] [ 0.625 0.125 0.758108 ] [ 0.875 0.375 0.241892 ] [ 0.375 0.875 0.508108 ] [ 0.125 0.625 0.491892 ] [ 0.625 0.625 0.258108 ] [ 0.875 0.875 0.741892 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.18929072189 "source-unit" "angstrom" } "b" { "source-value" 9.22857196115 "source-unit" "angstrom" } "c" { "source-value" 10.5156816189 "source-unit" "angstrom" } }