{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.229418 0 0.226535 ] [ 0.5 0.270582 0.726535 ] [ 0.5 0.729418 0.726535 ] [ 0.770582 0 0.226535 ] [ 0.270582 0.5 0.273465 ] [ 0.729418 0.5 0.273465 ] [ 0 0.229418 0.773465 ] [ 0 0.770582 0.773465 ] [ 0.339915 0 0.338882 ] [ 0.5 0.160085 0.838882 ] [ 0.5 0.839915 0.838882 ] [ 0.660085 0 0.338882 ] [ 0.160085 0.5 0.161118 ] [ 0.839915 0.5 0.161118 ] [ 0 0.339915 0.661118 ] [ 0 0.660085 0.661118 ] [ 0.257621 0 0.03013 ] [ 0.5 0.242379 0.53013 ] [ 0.5 0.757621 0.53013 ] [ 0.742379 0 0.03013 ] [ 0.242379 0.5 0.46987 ] [ 0.757621 0.5 0.46987 ] [ 0 0.257621 0.96987 ] [ 0 0.742379 0.96987 ] [ 0.142875 0.113619 0.251913 ] [ 0.613619 0.357125 0.751913 ] [ 0.386381 0.642875 0.751913 ] [ 0.857125 0.886381 0.251913 ] [ 0.357125 0.613619 0.248087 ] [ 0.642875 0.386381 0.248087 ] [ 0.113619 0.142875 0.748087 ] [ 0.886381 0.857125 0.748087 ] [ 0.357125 0.386381 0.248087 ] [ 0.886381 0.142875 0.748087 ] [ 0.113619 0.857125 0.748087 ] [ 0.642875 0.613619 0.248087 ] [ 0.142875 0.886381 0.251913 ] [ 0.857125 0.113619 0.251913 ] [ 0.386381 0.357125 0.751913 ] [ 0.613619 0.642875 0.751913 ] ] } "species" { "source-value" [ "Np" "Np" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.74357267 "source-unit" "angstrom" } "c" { "source-value" 6.28437863 "source-unit" "angstrom" } }