{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnan" } "basis-atom-coordinates" { "source-value" [ [ 0.83626 0.25 0.75 ] [ 0.66374 0.25 0.25 ] [ 0.16374 0.75 0.25 ] [ 0.33626 0.75 0.75 ] [ 0.75 0.818437 0 ] [ 0.25 0.318437 0.5 ] [ 0.25 0.181563 0 ] [ 0.75 0.681563 0.5 ] [ 0.491511 0.189978 0.539996 ] [ 0.008489 0.310022 0.039996 ] [ 0.008489 0.189978 0.460004 ] [ 0.491511 0.310022 0.960004 ] [ 0.674617 0.94181 0.826134 ] [ 0.674617 0.55819 0.673866 ] [ 0.825383 0.94181 0.173866 ] [ 0.825383 0.55819 0.326134 ] [ 0.325383 0.05819 0.173866 ] [ 0.325383 0.44181 0.326134 ] [ 0.174617 0.05819 0.826134 ] [ 0.174617 0.44181 0.673866 ] [ 0.991511 0.689978 0.960004 ] [ 0.991511 0.810022 0.539996 ] [ 0.508489 0.689978 0.039996 ] [ 0.508489 0.810022 0.460004 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Fe" "Fe" "Fe" "Fe" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.79709961 "source-unit" "angstrom" } "b" { "source-value" 10.6741012 "source-unit" "angstrom" } "c" { "source-value" 10.73809522 "source-unit" "angstrom" } }