{ "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" [ [ 0.173192 0 0.21489 ] [ 0.826808 0 0.78511 ] [ 0.673192 0.5 0.21489 ] [ 0.326808 0.5 0.78511 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.132908 0 0.702409 ] [ 0.867092 0 0.297591 ] [ 0.632908 0.5 0.702409 ] [ 0.367092 0.5 0.297591 ] [ 0.877759 0.243789 0.435641 ] [ 0.122241 0.243789 0.564359 ] [ 0.122241 0.756211 0.564359 ] [ 0.877759 0.756211 0.435641 ] [ 0.75476 0.5 0.840207 ] [ 0.952945 0 0.175281 ] [ 0.047055 0 0.824719 ] [ 0.24524 0.5 0.159793 ] [ 0.377759 0.743789 0.435641 ] [ 0.622241 0.743789 0.564359 ] [ 0.622241 0.256211 0.564359 ] [ 0.377759 0.256211 0.435641 ] [ 0.25476 0 0.840207 ] [ 0.452945 0.5 0.175281 ] [ 0.547055 0.5 0.824719 ] [ 0.74524 0 0.159793 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "P" "P" "P" "P" "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" 12.32991959 "source-unit" "angstrom" } "b" { "source-value" 5.19800605 "source-unit" "angstrom" } "c" { "source-value" 7.0023504 "source-unit" "angstrom" } "beta" { "source-value" 105.45307131 "source-unit" "degree" } }