{ "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 0.556139 0.75 ] [ 0 0.443861 0.25 ] [ 0.5 0.056139 0.75 ] [ 0.5 0.943861 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.231578 0.021342 0.621104 ] [ 0.013166 0.301125 0.970705 ] [ 0.231578 0.978658 0.121104 ] [ 0 0.922275 0.75 ] [ 0.986834 0.301125 0.529295 ] [ 0.013166 0.698875 0.470705 ] [ 0 0.077725 0.25 ] [ 0.768422 0.021342 0.878896 ] [ 0.986834 0.698875 0.029295 ] [ 0.768422 0.978658 0.378896 ] [ 0.731578 0.521342 0.621104 ] [ 0.513166 0.801125 0.970705 ] [ 0.731578 0.478658 0.121104 ] [ 0.5 0.422275 0.75 ] [ 0.486834 0.801125 0.529295 ] [ 0.513166 0.198875 0.470705 ] [ 0.5 0.577725 0.25 ] [ 0.268422 0.521342 0.878896 ] [ 0.486834 0.198875 0.029295 ] [ 0.268422 0.478658 0.378896 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.12735244 "source-unit" "angstrom" } "b" { "source-value" 9.26538148 "source-unit" "angstrom" } "c" { "source-value" 11.05831018 "source-unit" "angstrom" } "beta" { "source-value" 115.43133294 "source-unit" "degree" } }