{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.749629 0.5 0.757444 ] [ 0.250371 0.5 0.242556 ] [ 0.249629 0 0.757444 ] [ 0.750371 0 0.242556 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.458493 0.243785 0.217424 ] [ 0.041507 0.743785 0.782576 ] [ 0.541507 0.756215 0.782576 ] [ 0.958493 0.256215 0.217424 ] [ 0.258392 0 0.332803 ] [ 0.741608 0 0.667197 ] [ 0.958493 0.743785 0.217424 ] [ 0.541507 0.243785 0.782576 ] [ 0.041507 0.256215 0.782576 ] [ 0.458493 0.756215 0.217424 ] [ 0.758392 0.5 0.332803 ] [ 0.241608 0.5 0.667197 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "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" 10.8447161371 "source-unit" "angstrom" } "b" { "source-value" 6.23868337417 "source-unit" "angstrom" } "c" { "source-value" 6.28764474009 "source-unit" "angstrom" } "beta" { "source-value" 125.703860177 "source-unit" "degree" } }