{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.41392 0.755368 ] [ 0.5 0.38018 0.07782 ] [ 0 0.808372 0.207714 ] [ 0 0.469258 0.390241 ] [ 0 0.08608 0.255368 ] [ 0.5 0.61982 0.92218 ] [ 0 0.587733 0.079221 ] [ 0 0.91392 0.744632 ] [ 0.5 0.912267 0.579221 ] [ 0 0.846079 0.97939 ] [ 0.5 0.308372 0.292286 ] [ 0.5 0.087733 0.420779 ] [ 0.5 0.030742 0.890241 ] [ 0.5 0.969258 0.109759 ] [ 0 0.191628 0.792286 ] [ 0.5 0.653921 0.47939 ] [ 0.5 0.691628 0.707714 ] [ 0.5 0.346079 0.52061 ] [ 0 0.412267 0.920779 ] [ 0 0.530742 0.609759 ] [ 0.5 0.58608 0.244632 ] [ 0 0.88018 0.42218 ] [ 0 0.153921 0.02061 ] [ 0 0.11982 0.57782 ] [ 0 0.568324 0.793296 ] [ 0.5 0.068324 0.706704 ] [ 0 0.431676 0.206704 ] [ 0 0.754966 0.587654 ] [ 0.5 0.81552 0.850199 ] [ 0.5 0.931676 0.293296 ] [ 0.5 0.18448 0.149801 ] [ 0.5 0.745034 0.087654 ] [ 0 0.31552 0.649801 ] [ 0.5 0.254966 0.912346 ] [ 0 0.68448 0.350199 ] [ 0 0.245034 0.412346 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.32485835 "source-unit" "angstrom" } "b" { "source-value" 11.36397802 "source-unit" "angstrom" } "c" { "source-value" 14.03362672 "source-unit" "angstrom" } }