{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.090093 0.25 0.320094 ] [ 0.296247 0.75 0.105715 ] [ 0.169958 0.25 0.856505 ] [ 0.703753 0.25 0.894285 ] [ 0.909907 0.75 0.679906 ] [ 0.41957 0.75 0.594892 ] [ 0.58043 0.25 0.405108 ] [ 0.830042 0.75 0.143495 ] [ 0.331643 0.75 0.346162 ] [ 0.668357 0.25 0.653838 ] [ 0.934134 0.75 0.908572 ] [ 0.065866 0.25 0.091428 ] [ 0.152149 0.25 0.586188 ] [ 0.436812 0.75 0.856112 ] [ 0.563188 0.25 0.143888 ] [ 0.847851 0.75 0.413812 ] [ 0.943037 0.25 0.173359 ] [ 0.533858 0.25 0.581177 ] [ 0.802368 0.25 0.728828 ] [ 0.790642 0.75 0.966412 ] [ 0.466142 0.75 0.418823 ] [ 0.197632 0.75 0.271172 ] [ 0.209358 0.25 0.033588 ] [ 0.056963 0.75 0.826641 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "I" "I" "I" "I" "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" 11.160256529 "source-unit" "angstrom" } "b" { "source-value" 4.45088267 "source-unit" "angstrom" } "c" { "source-value" 14.244239027 "source-unit" "angstrom" } "beta" { "source-value" 91.3887745845 "source-unit" "degree" } }