{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.10526 0.75 0.516463 ] [ 0.39474 0.75 0.016463 ] [ 0.89474 0.25 0.483537 ] [ 0.60526 0.25 0.983537 ] [ 0.493143 0.75 0.745327 ] [ 0.006857 0.75 0.245327 ] [ 0.506857 0.25 0.254673 ] [ 0.993143 0.25 0.754673 ] [ 0.694854 0.75 0.887451 ] [ 0.805146 0.75 0.387451 ] [ 0.305146 0.25 0.112549 ] [ 0.194854 0.25 0.612549 ] [ 0.682597 0.952035 0.661707 ] [ 0.817403 0.547965 0.161707 ] [ 0.317403 0.452035 0.338293 ] [ 0.182597 0.047965 0.838293 ] [ 0.317403 0.047965 0.338293 ] [ 0.182597 0.452035 0.838293 ] [ 0.682597 0.547965 0.661707 ] [ 0.817403 0.952035 0.161707 ] [ 0.304729 0.75 0.534605 ] [ 0.195271 0.75 0.034605 ] [ 0.695271 0.25 0.465395 ] [ 0.804729 0.25 0.965395 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "I" "I" "I" "I" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.89771123 "source-unit" "angstrom" } "b" { "source-value" 6.80434081 "source-unit" "angstrom" } "c" { "source-value" 10.80679029 "source-unit" "angstrom" } }