{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.371974 ] [ 0 0 0.394041 ] [ 0 0 0.128026 ] [ 0.5 0.5 0.105959 ] [ 0 0 0.871974 ] [ 0.5 0.5 0.894041 ] [ 0.5 0.5 0.628026 ] [ 0 0 0.605959 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.766316 0.233684 0.342477 ] [ 0.766316 0.766316 0.342477 ] [ 0.733684 0.733684 0.157523 ] [ 0.5 0.5 0.269738 ] [ 0.233684 0.233684 0.342477 ] [ 0 0 0.230262 ] [ 0.733684 0.266316 0.157523 ] [ 0.266316 0.266316 0.157523 ] [ 0.266316 0.733684 0.157523 ] [ 0.233684 0.766316 0.342477 ] [ 0.266316 0.733684 0.842477 ] [ 0.266316 0.266316 0.842477 ] [ 0.233684 0.233684 0.657523 ] [ 0 0 0.769738 ] [ 0.733684 0.733684 0.842477 ] [ 0.5 0.5 0.730262 ] [ 0.233684 0.766316 0.657523 ] [ 0.766316 0.766316 0.657523 ] [ 0.766316 0.233684 0.657523 ] [ 0.733684 0.266316 0.842477 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Br" "Br" "Br" "Br" "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" 5.44983305403 "source-unit" "angstrom" } "c" { "source-value" 19.0109898745 "source-unit" "angstrom" } }