{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.558398 0.25 ] [ 0 0.441602 0.75 ] [ 0.5 0.058398 0.25 ] [ 0.5 0.941602 0.75 ] [ 0 0.398164 0.25 ] [ 0 0.601836 0.75 ] [ 0.5 0.898164 0.25 ] [ 0.5 0.101836 0.75 ] [ 0.309058 0.814318 0.25 ] [ 0.309058 0.185682 0.75 ] [ 0.690942 0.185682 0.75 ] [ 0.690942 0.814318 0.25 ] [ 0.809058 0.314318 0.25 ] [ 0.809058 0.685682 0.75 ] [ 0.190942 0.685682 0.75 ] [ 0.190942 0.314318 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "H" "H" "H" "H" "C" "C" "C" "C" "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" 5.93119348 "source-unit" "angstrom" } "b" { "source-value" 6.95116636 "source-unit" "angstrom" } "c" { "source-value" 7.0518304 "source-unit" "angstrom" } }