{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.827499 0.25 ] [ 0.5 0.172501 0.75 ] [ 0 0.327499 0.25 ] [ 0 0.672501 0.75 ] [ 0 0.073368 0.25 ] [ 0 0.926632 0.75 ] [ 0.5 0.573368 0.25 ] [ 0.5 0.426632 0.75 ] [ 0.773528 0.965578 0.40827 ] [ 0.773528 0.034422 0.90827 ] [ 0.987971 0.81684 0.988246 ] [ 0.5 0.117398 0.25 ] [ 0.012029 0.81684 0.511754 ] [ 0.987971 0.18316 0.488246 ] [ 0.5 0.882602 0.75 ] [ 0.012029 0.18316 0.011754 ] [ 0.226472 0.965578 0.09173 ] [ 0.226472 0.034422 0.59173 ] [ 0.273528 0.465578 0.40827 ] [ 0.273528 0.534422 0.90827 ] [ 0.487971 0.31684 0.988246 ] [ 0 0.617398 0.25 ] [ 0.512029 0.31684 0.511754 ] [ 0.487971 0.68316 0.488246 ] [ 0 0.382602 0.75 ] [ 0.512029 0.68316 0.011754 ] [ 0.726472 0.465578 0.09173 ] [ 0.726472 0.534422 0.59173 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.48023455 "source-unit" "angstrom" } "b" { "source-value" 16.37845582 "source-unit" "angstrom" } "c" { "source-value" 5.99055365 "source-unit" "angstrom" } "beta" { "source-value" 92.72278491 "source-unit" "degree" } }