{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.705337 0.5 ] [ 0 0.294663 0 ] [ 0 0.294663 0.5 ] [ 0 0.705337 0 ] [ 0.850399 0 0.75 ] [ 0.149601 0 0.25 ] [ 0.5 0.205337 0.5 ] [ 0.5 0.794663 0 ] [ 0.5 0.794663 0.5 ] [ 0.5 0.205337 0 ] [ 0.350399 0.5 0.75 ] [ 0.649601 0.5 0.25 ] [ 0.806878 0 0.439642 ] [ 0.193122 0 0.939642 ] [ 0.806878 0 0.060358 ] [ 0.193122 0 0.560358 ] [ 0.211776 0.808002 0.75 ] [ 0.788224 0.191998 0.25 ] [ 0.550657 0 0.25 ] [ 0.449343 0 0.75 ] [ 0.788224 0.808002 0.25 ] [ 0.211776 0.191998 0.75 ] [ 0.306878 0.5 0.439642 ] [ 0.693122 0.5 0.939642 ] [ 0.306878 0.5 0.060358 ] [ 0.693122 0.5 0.560358 ] [ 0.711776 0.308002 0.75 ] [ 0.288224 0.691998 0.25 ] [ 0.050657 0.5 0.25 ] [ 0.949343 0.5 0.75 ] [ 0.288224 0.308002 0.25 ] [ 0.711776 0.691998 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.10453684143 "source-unit" "angstrom" } "b" { "source-value" 11.1739700748 "source-unit" "angstrom" } "c" { "source-value" 11.31927319 "source-unit" "angstrom" } }