{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.751553 0.25373 0.308845 ] [ 0.251553 0.74627 0.191155 ] [ 0.748447 0.75373 0.691155 ] [ 0.248447 0.24627 0.808845 ] [ 0.248447 0.74627 0.691155 ] [ 0.748447 0.25373 0.808845 ] [ 0.251553 0.24627 0.308845 ] [ 0.751553 0.75373 0.191155 ] [ 0.505251 0.474398 0.194021 ] [ 0.005251 0.525602 0.305979 ] [ 0.994749 0.974398 0.805979 ] [ 0.494749 0.025602 0.694021 ] [ 0.494749 0.525602 0.805979 ] [ 0.994749 0.474398 0.694021 ] [ 0.005251 0.025602 0.194021 ] [ 0.505251 0.974398 0.305979 ] [ 0.557434 0.299114 0.550042 ] [ 0.057434 0.700886 0.949958 ] [ 0.942566 0.799114 0.449958 ] [ 0.442566 0.200886 0.050042 ] [ 0.442566 0.700886 0.449958 ] [ 0.942566 0.299114 0.050042 ] [ 0.057434 0.200886 0.550042 ] [ 0.557434 0.799114 0.949958 ] [ 0.774695 0.534659 0.972269 ] [ 0.274695 0.465341 0.527731 ] [ 0.725305 0.034659 0.027731 ] [ 0.225305 0.965341 0.472269 ] [ 0.225305 0.465341 0.027731 ] [ 0.725305 0.534659 0.472269 ] [ 0.274695 0.965341 0.972269 ] [ 0.774695 0.034659 0.527731 ] [ 0.757157 0.35641 0.54041 ] [ 0.257157 0.64359 0.95959 ] [ 0.742843 0.85641 0.45959 ] [ 0.242843 0.14359 0.04041 ] [ 0.242843 0.64359 0.45959 ] [ 0.742843 0.35641 0.04041 ] [ 0.257157 0.14359 0.54041 ] [ 0.757157 0.85641 0.95959 ] [ 0.241601 0.487811 0.208949 ] [ 0.741601 0.512189 0.291051 ] [ 0.258399 0.987811 0.791051 ] [ 0.758399 0.012189 0.708949 ] [ 0.758399 0.512189 0.791051 ] [ 0.258399 0.487811 0.708949 ] [ 0.741601 0.012189 0.208949 ] [ 0.241601 0.987811 0.291051 ] [ 0.430885 0.388942 0.430022 ] [ 0.001987 0.221861 0.723497 ] [ 0.930885 0.611058 0.069978 ] [ 0.569115 0.111058 0.930022 ] [ 0.569115 0.611058 0.569978 ] [ 0.069115 0.388942 0.930022 ] [ 0.930885 0.111058 0.430022 ] [ 0.430885 0.888942 0.069978 ] [ 0.905955 0.121494 0.974789 ] [ 0.405955 0.878506 0.525211 ] [ 0.594045 0.621494 0.025211 ] [ 0.094045 0.378506 0.474789 ] [ 0.094045 0.878506 0.025211 ] [ 0.594045 0.121494 0.474789 ] [ 0.405955 0.378506 0.974789 ] [ 0.905955 0.621494 0.525211 ] [ 0.001987 0.721861 0.776503 ] [ 0.501987 0.278139 0.723497 ] [ 0.498013 0.221861 0.223497 ] [ 0.998013 0.778139 0.276503 ] [ 0.998013 0.278139 0.223497 ] [ 0.498013 0.721861 0.276503 ] [ 0.501987 0.778139 0.776503 ] [ 0.069115 0.888942 0.569978 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 11.99404864 "source-unit" "angstrom" } "b" { "source-value" 12.92485981 "source-unit" "angstrom" } "c" { "source-value" 13.39899319 "source-unit" "angstrom" } }