{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mnc" } "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.397257 0.21189 0.5 ] [ 0.602743 0.78811 0.5 ] [ 0.71189 0.897257 0 ] [ 0.21189 0.602743 0.5 ] [ 0.78811 0.397257 0.5 ] [ 0.102743 0.71189 0 ] [ 0 0 0.226688 ] [ 0.5 0.5 0.273312 ] [ 0 0 0.773312 ] [ 0.5 0.5 0.726688 ] [ 0.28811 0.102743 0 ] [ 0.897257 0.28811 0 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Hf" "Hf" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.57556256 "source-unit" "angstrom" } "c" { "source-value" 8.84126801 "source-unit" "angstrom" } }