{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0.240925 0.5 0.459681 ] [ 0.759075 0.5 0.459681 ] [ 0 0.740925 0.459681 ] [ 0 0.259075 0.459681 ] [ 0.259075 0 0.540319 ] [ 0.740925 0 0.540319 ] [ 0.5 0.759075 0.540319 ] [ 0.5 0.240925 0.540319 ] [ 0.354156 0.611509 0.242432 ] [ 0.354156 0.388491 0.242432 ] [ 0.645844 0.611509 0.242432 ] [ 0.645844 0.388491 0.242432 ] [ 0.111509 0.854156 0.242432 ] [ 0.111509 0.145844 0.242432 ] [ 0.888491 0.854156 0.242432 ] [ 0.888491 0.145844 0.242432 ] [ 0.145844 0.888491 0.757568 ] [ 0.145844 0.111509 0.757568 ] [ 0.854156 0.888491 0.757568 ] [ 0.854156 0.111509 0.757568 ] [ 0.388491 0.645844 0.757568 ] [ 0.388491 0.354156 0.757568 ] [ 0.611509 0.645844 0.757568 ] [ 0.611509 0.354156 0.757568 ] [ 0.350552 0.5 0.348877 ] [ 0.649448 0.5 0.348877 ] [ 0 0.850552 0.348877 ] [ 0 0.149448 0.348877 ] [ 0.149448 0 0.651123 ] [ 0.850552 0 0.651123 ] [ 0.5 0.649448 0.651123 ] [ 0.5 0.350552 0.651123 ] [ 0 0.5 0.887911 ] [ 0.5 0 0.112089 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.10779724 "source-unit" "angstrom" } "c" { "source-value" 5.8295512 "source-unit" "angstrom" } }