{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.320776 0.179224 0 ] [ 0.820776 0.320776 0 ] [ 0.679224 0.820776 0 ] [ 0.179224 0.679224 0 ] [ 0.820776 0.679224 0.5 ] [ 0.320776 0.820776 0.5 ] [ 0.179224 0.320776 0.5 ] [ 0.679224 0.179224 0.5 ] [ 0.160857 0.339143 0.131293 ] [ 0.660857 0.160857 0.131293 ] [ 0.839143 0.660857 0.868707 ] [ 0.839143 0.660857 0.131293 ] [ 0.339143 0.839143 0.131293 ] [ 0.339143 0.839143 0.868707 ] [ 0.160857 0.339143 0.868707 ] [ 0 0 0 ] [ 0.660857 0.160857 0.868707 ] [ 0.5 0.5 0 ] [ 0.660857 0.839143 0.631293 ] [ 0.160857 0.660857 0.631293 ] [ 0.339143 0.160857 0.368707 ] [ 0.339143 0.160857 0.631293 ] [ 0.839143 0.339143 0.631293 ] [ 0.839143 0.339143 0.368707 ] [ 0.660857 0.839143 0.368707 ] [ 0.5 0.5 0.5 ] [ 0.160857 0.660857 0.368707 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.53903927607 "source-unit" "angstrom" } "c" { "source-value" 15.2706380392 "source-unit" "angstrom" } }