{ "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" [ [ 0.004871 0 0.251614 ] [ 0.995129 0 0.748386 ] [ 0.504871 0.5 0.251614 ] [ 0.495129 0.5 0.748386 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.773024 0.732612 0.736351 ] [ 0.067147 0.5 0.83883 ] [ 0.773024 0.267388 0.736351 ] [ 0.932853 0.5 0.16117 ] [ 0.226976 0.732612 0.263649 ] [ 0.226976 0.267388 0.263649 ] [ 0.273024 0.232612 0.736351 ] [ 0.567147 0 0.83883 ] [ 0.273024 0.767388 0.736351 ] [ 0.432853 0 0.16117 ] [ 0.726976 0.232612 0.263649 ] [ 0.726976 0.767388 0.263649 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "Nb" "Nb" "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" 10.76551215 "source-unit" "angstrom" } "b" { "source-value" 6.15932457393 "source-unit" "angstrom" } "c" { "source-value" 8.70930346154 "source-unit" "angstrom" } "beta" { "source-value" 144.625381987 "source-unit" "degree" } }