{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.997691 0 0.745845 ] [ 0.002309 0 0.254155 ] [ 0.497691 0.5 0.745845 ] [ 0.502309 0.5 0.254155 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.0426 0.5 0.771089 ] [ 0.9574 0.5 0.228911 ] [ 0.727838 0.769441 0.705459 ] [ 0.272162 0.769441 0.294541 ] [ 0.272162 0.230559 0.294541 ] [ 0.727838 0.230559 0.705459 ] [ 0.5426 0 0.771089 ] [ 0.4574 0 0.228911 ] [ 0.227838 0.269441 0.705459 ] [ 0.772162 0.269441 0.294541 ] [ 0.772162 0.730559 0.294541 ] [ 0.227838 0.730559 0.705459 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "Ir" "Ir" "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" 10.5693016715 "source-unit" "angstrom" } "b" { "source-value" 6.09227733 "source-unit" "angstrom" } "c" { "source-value" 8.62992632001 "source-unit" "angstrom" } "beta" { "source-value" 144.44140145 "source-unit" "degree" } }