{ "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" [ [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0.266429 0.935523 ] [ 0 0.733571 0.935523 ] [ 0.766429 0.5 0.935523 ] [ 0.233571 0.5 0.935523 ] [ 0.5 0.233571 0.064477 ] [ 0.5 0.766429 0.064477 ] [ 0.733571 0 0.064477 ] [ 0.266429 0 0.064477 ] [ 0 0.5 0.26044 ] [ 0.5 0 0.73956 ] [ 0 0.160983 0.812283 ] [ 0 0.839017 0.812283 ] [ 0.660983 0.5 0.812283 ] [ 0.339017 0.5 0.812283 ] [ 0.5 0.339017 0.187717 ] [ 0.5 0.660983 0.187717 ] [ 0.839017 0 0.187717 ] [ 0.160983 0 0.187717 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "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" 7.38174976 "source-unit" "angstrom" } "c" { "source-value" 4.8494836 "source-unit" "angstrom" } }