{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/nmc" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.713067 0.713067 0.5 ] [ 0.713067 0.286933 0.5 ] [ 0.5 0 0.525656 ] [ 0.5 0 0.025656 ] [ 0.286933 0.713067 0.5 ] [ 0.286933 0.286933 0.5 ] [ 0.213067 0.213067 0 ] [ 0.213067 0.786933 0 ] [ 0 0.5 0.974344 ] [ 0 0.5 0.474344 ] [ 0.786933 0.213067 0 ] [ 0.786933 0.786933 0 ] [ 0.731472 0 0.268497 ] [ 0.5 0.231472 0.768497 ] [ 0.5 0.768528 0.768497 ] [ 0.268528 0 0.268497 ] [ 0.231472 0.5 0.231503 ] [ 0 0.268528 0.731503 ] [ 0 0.731472 0.731503 ] [ 0.768528 0.5 0.231503 ] ] } "species" { "source-value" [ "Ba" "Ba" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "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" 8.15102124 "source-unit" "angstrom" } "c" { "source-value" 5.70658854 "source-unit" "angstrom" } }