{ "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 0 0.5 ] [ 0 0.52244 0.75232 ] [ 0.5 0.97756 0.25232 ] [ 0 0.47756 0.24768 ] [ 0.5 0.02244 0.74768 ] [ 0.5 0.5 0 ] [ 0 0.779508 0.759657 ] [ 0.5 0.279508 0.740343 ] [ 0 0.220492 0.240343 ] [ 0.5 0.720492 0.259657 ] [ 0 0.711316 0.409748 ] [ 0.5 0.244245 0.394342 ] [ 0 0.288684 0.590252 ] [ 0.5 0.755755 0.605658 ] [ 0 0.255755 0.894342 ] [ 0.5 0.211316 0.090252 ] [ 0.5 0.788684 0.909748 ] [ 0 0.744245 0.105658 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.361395 0.84921 ] [ 0.5 0.596862 0.365701 ] [ 0 0.385562 0.441571 ] [ 0 0.861395 0.65079 ] [ 0.5 0.821998 0.470912 ] [ 0.5 0.403138 0.634299 ] [ 0 0.903138 0.865701 ] [ 0 0.792806 0.27918 ] [ 0 0.096862 0.134299 ] [ 0.5 0.707194 0.77918 ] [ 0.5 0.114438 0.941571 ] [ 0.5 0.292806 0.22082 ] [ 0 0.207194 0.72082 ] [ 0 0.321998 0.029088 ] [ 0 0.678002 0.970912 ] [ 0.5 0.885562 0.058429 ] [ 0.5 0.638605 0.15079 ] [ 0 0.138605 0.34921 ] [ 0.5 0.178002 0.529088 ] [ 0 0.614438 0.558429 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "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" 4.11449963 "source-unit" "angstrom" } "b" { "source-value" 15.21054544 "source-unit" "angstrom" } "c" { "source-value" 18.1994648 "source-unit" "angstrom" } }