{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.857243 0.642757 0.961535 ] [ 0.357243 0.857243 0.038465 ] [ 0.642757 0.142757 0.038465 ] [ 0.142757 0.357243 0.961535 ] [ 0.25681 0.24319 0.281796 ] [ 0.24319 0.74319 0.718204 ] [ 0.75681 0.25681 0.718204 ] [ 0.74319 0.75681 0.281796 ] [ 0.5 0 0.672648 ] [ 0 0.5 0.327352 ] [ 0.355386 0.855386 0.821947 ] [ 0.144614 0.355386 0.178053 ] [ 0.644614 0.144614 0.821947 ] [ 0.855386 0.644614 0.178053 ] [ 0 0.5 0.598723 ] [ 0.5 0 0.401277 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "N" "N" "N" "N" "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" 5.64448788 "source-unit" "angstrom" } "c" { "source-value" 4.70584376 "source-unit" "angstrom" } }