{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.458229 0.644195 ] [ 0.75 0.541771 0.355805 ] [ 0.75 0.958229 0.855805 ] [ 0.25 0.041771 0.144195 ] [ 0.25 0.711003 0.159564 ] [ 0.75 0.288997 0.840436 ] [ 0.75 0.211003 0.340436 ] [ 0.25 0.788997 0.659564 ] [ 0.25 0.615978 0.870129 ] [ 0.75 0.384022 0.129871 ] [ 0.75 0.115978 0.629871 ] [ 0.25 0.884022 0.370129 ] [ 0.25 0.373362 0.285647 ] [ 0.75 0.626638 0.714353 ] [ 0.75 0.873362 0.214353 ] [ 0.25 0.126638 0.785647 ] [ 0.25 0.253058 0.211106 ] [ 0.75 0.746942 0.788894 ] [ 0.75 0.753058 0.288894 ] [ 0.25 0.246942 0.711106 ] [ 0.25 0.503969 0.225176 ] [ 0.75 0.496031 0.774824 ] [ 0.75 0.003969 0.274824 ] [ 0.25 0.996031 0.725176 ] [ 0.25 0.113026 0.470083 ] [ 0.75 0.886974 0.529917 ] [ 0.75 0.613026 0.029917 ] [ 0.25 0.386974 0.970083 ] [ 0.25 0.63453 0.491427 ] [ 0.75 0.36547 0.508573 ] [ 0.75 0.13453 0.008573 ] [ 0.25 0.86547 0.991427 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.59361302 "source-unit" "angstrom" } "b" { "source-value" 14.35229557 "source-unit" "angstrom" } "c" { "source-value" 17.55787355 "source-unit" "angstrom" } }