{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.381009 ] [ 0 0.25 0.618991 ] [ 0.5 0.75 0.881009 ] [ 0.5 0.25 0.118991 ] [ 0 0.75 0.047318 ] [ 0 0.25 0.285303 ] [ 0 0.75 0.714697 ] [ 0 0.25 0.952682 ] [ 0.5 0.75 0.214697 ] [ 0.5 0.75 0.547318 ] [ 0.5 0.25 0.785303 ] [ 0.5 0.25 0.452682 ] [ 0.764841 0.429481 0.034945 ] [ 0.764841 0.929481 0.965055 ] [ 0.750232 0.433857 0.206448 ] [ 0.750232 0.933857 0.793552 ] [ 0.758806 0.408283 0.371053 ] [ 0.758806 0.908283 0.628947 ] [ 0.741194 0.408283 0.871053 ] [ 0.741194 0.908283 0.128947 ] [ 0.749768 0.933857 0.293552 ] [ 0.749768 0.433857 0.706448 ] [ 0.735159 0.929481 0.465055 ] [ 0.735159 0.429481 0.534945 ] [ 0.264841 0.570519 0.465055 ] [ 0.264841 0.070519 0.534945 ] [ 0.250232 0.566143 0.293552 ] [ 0.250232 0.066143 0.706448 ] [ 0.258806 0.591717 0.128947 ] [ 0.258806 0.091717 0.871053 ] [ 0.241194 0.091717 0.371053 ] [ 0.241194 0.591717 0.628947 ] [ 0.249768 0.566143 0.793552 ] [ 0.249768 0.066143 0.206448 ] [ 0.235159 0.070519 0.034945 ] [ 0.235159 0.570519 0.965055 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "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" 7.627379 "source-unit" "angstrom" } "b" { "source-value" 8.569084 "source-unit" "angstrom" } "c" { "source-value" 28.298328 "source-unit" "angstrom" } }