{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.983568 0.207844 0.60669 ] [ 0.483568 0.292156 0.39331 ] [ 0.516432 0.707844 0.89331 ] [ 0.016432 0.792156 0.10669 ] [ 0.016432 0.792156 0.39331 ] [ 0.516432 0.707844 0.60669 ] [ 0.483568 0.292156 0.10669 ] [ 0.983568 0.207844 0.89331 ] [ 0.770143 0.058417 0.616351 ] [ 0.270143 0.441583 0.383649 ] [ 0.729857 0.558417 0.883649 ] [ 0.229857 0.941583 0.116351 ] [ 0.229857 0.941583 0.383649 ] [ 0.729857 0.558417 0.616351 ] [ 0.270143 0.441583 0.116351 ] [ 0.770143 0.058417 0.883649 ] [ 0.998606 0.966145 0.75 ] [ 0.498606 0.533855 0.25 ] [ 0.501394 0.466145 0.75 ] [ 0.001394 0.033855 0.25 ] [ 0.111091 0.304719 0.599387 ] [ 0.611091 0.195281 0.400613 ] [ 0.388909 0.804719 0.900613 ] [ 0.888909 0.695281 0.099387 ] [ 0.888909 0.695281 0.400613 ] [ 0.388909 0.804719 0.599387 ] [ 0.611091 0.195281 0.099387 ] [ 0.111091 0.304719 0.900613 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "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" 4.85220711 "source-unit" "angstrom" } "b" { "source-value" 10.24817101 "source-unit" "angstrom" } "c" { "source-value" 14.0121887 "source-unit" "angstrom" } }