{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnna" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.908715 0.5 ] [ 0.25 0.591285 0 ] [ 0.75 0.091285 0.5 ] [ 0.75 0.408715 0 ] [ 0.114629 0.913281 0.15483 ] [ 0.114629 0.586719 0.34517 ] [ 0.385371 0.586719 0.65483 ] [ 0.385371 0.913281 0.84517 ] [ 0.885371 0.086719 0.84517 ] [ 0.885371 0.413281 0.65483 ] [ 0.614629 0.413281 0.34517 ] [ 0.614629 0.086719 0.15483 ] [ 0.25 0.267726 0 ] [ 0.25 0.232274 0.5 ] [ 0.75 0.732274 0 ] [ 0.75 0.767726 0.5 ] [ 0.82634 0.75 0.75 ] [ 0.32634 0.25 0.75 ] [ 0.17366 0.25 0.25 ] [ 0.67366 0.75 0.25 ] [ 0.857418 0.634339 0.144663 ] [ 0.857418 0.865661 0.355337 ] [ 0.642582 0.865661 0.644663 ] [ 0.642582 0.634339 0.855337 ] [ 0.142582 0.365661 0.855337 ] [ 0.142582 0.134339 0.644663 ] [ 0.357418 0.134339 0.355337 ] [ 0.357418 0.365661 0.144663 ] [ 0.535361 0.827773 0.099485 ] [ 0.535361 0.672227 0.400515 ] [ 0.964639 0.672227 0.599485 ] [ 0.964639 0.827773 0.900515 ] [ 0.464639 0.327773 0.599485 ] [ 0.035361 0.327773 0.400515 ] [ 0.035361 0.172227 0.099485 ] [ 0.464639 0.172227 0.900515 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.2711921 "source-unit" "angstrom" } "b" { "source-value" 10.18969324 "source-unit" "angstrom" } "c" { "source-value" 10.31969034 "source-unit" "angstrom" } }