{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.351984 0.306266 ] [ 0.25 0.648016 0.693734 ] [ 0.75 0.851984 0.193734 ] [ 0.25 0.148016 0.806266 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.117288 0.164356 ] [ 0.75 0.882712 0.835644 ] [ 0.25 0.617288 0.335644 ] [ 0.75 0.382712 0.664356 ] [ 0.75 0.755062 0.481638 ] [ 0.25 0.244938 0.518362 ] [ 0.75 0.255062 0.018362 ] [ 0.25 0.744938 0.981638 ] [ 0.015418 0.105734 0.274563 ] [ 0.515418 0.894266 0.725437 ] [ 0.484582 0.605734 0.225437 ] [ 0.984582 0.394266 0.774563 ] [ 0.984582 0.894266 0.725437 ] [ 0.484582 0.105734 0.274563 ] [ 0.515418 0.394266 0.774563 ] [ 0.015418 0.605734 0.225437 ] [ 0.25 0.447228 0.458446 ] [ 0.75 0.552772 0.541554 ] [ 0.25 0.947228 0.041554 ] [ 0.75 0.052772 0.958446 ] [ 0.75 0.869286 0.439171 ] [ 0.25 0.130714 0.560829 ] [ 0.75 0.369286 0.060829 ] [ 0.25 0.630714 0.939171 ] [ 0.25 0.309261 0.056624 ] [ 0.75 0.690739 0.943376 ] [ 0.25 0.809261 0.443376 ] [ 0.75 0.190739 0.556624 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Zn" "Zn" "Zn" "Zn" "Mo" "Mo" "Mo" "Mo" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.25979103 "source-unit" "angstrom" } "b" { "source-value" 7.95020924 "source-unit" "angstrom" } "c" { "source-value" 9.39838835 "source-unit" "angstrom" } }