{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.825248 ] [ 0 0.5 0.174752 ] [ 0.292016 0.792016 0.305696 ] [ 0.207984 0.707984 0.694304 ] [ 0.707984 0.207984 0.305696 ] [ 0.707984 0.792016 0.305696 ] [ 0.792016 0.707984 0.694304 ] [ 0.207984 0.292016 0.694304 ] [ 0.792016 0.292016 0.694304 ] [ 0.292016 0.207984 0.305696 ] [ 0.815807 0.315807 0.171032 ] [ 0.5 0.247744 0.271667 ] [ 0.684193 0.815807 0.828968 ] [ 0.752256 0.5 0.728333 ] [ 0.252256 0 0.271667 ] [ 0.815807 0.684193 0.171032 ] [ 0.315807 0.184193 0.828968 ] [ 0.184193 0.315807 0.171032 ] [ 0 0.252256 0.728333 ] [ 0.5 0.752256 0.271667 ] [ 0.747744 0 0.271667 ] [ 0.184193 0.684193 0.171032 ] [ 0 0.747744 0.728333 ] [ 0.25 0.25 0.5 ] [ 0.247744 0.5 0.728333 ] [ 0.315807 0.815807 0.828968 ] [ 0.75 0.25 0.5 ] [ 0.684193 0.184193 0.828968 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 7.70182301002 "source-unit" "angstrom" } "c" { "source-value" 8.05048329004 "source-unit" "angstrom" } }