{ "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" [ [ 0.787323 0.787323 0.5 ] [ 0.212677 0.787323 0.5 ] [ 0.5 0 0.421446 ] [ 0.5 0 0.921446 ] [ 0.787323 0.212677 0.5 ] [ 0.212677 0.212677 0.5 ] [ 0.287323 0.287323 0 ] [ 0.712677 0.287323 0 ] [ 0 0.5 0.078554 ] [ 0 0.5 0.578554 ] [ 0.287323 0.712677 0 ] [ 0.712677 0.712677 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.740954 0.684369 ] [ 0.240954 0 0.184369 ] [ 0.759046 0 0.184369 ] [ 0.5 0.259046 0.684369 ] [ 0 0.240954 0.815631 ] [ 0.259046 0.5 0.315631 ] [ 0.740954 0.5 0.315631 ] [ 0 0.759046 0.815631 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Mg" "Mg" "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" 7.49596797 "source-unit" "angstrom" } "c" { "source-value" 5.50849084 "source-unit" "angstrom" } }