{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.678258 0.75 0.278864 ] [ 0.321742 0.25 0.721136 ] [ 0.057307 0.35235 0.139546 ] [ 0.942693 0.85235 0.860454 ] [ 0.942693 0.64765 0.860454 ] [ 0.057307 0.14765 0.139546 ] [ 0.746879 0.75 0.513654 ] [ 0.253121 0.25 0.486346 ] [ 0.638462 0.75 0.82905 ] [ 0.361538 0.25 0.17095 ] [ 0.482169 0.75 0.585148 ] [ 0.517831 0.25 0.414852 ] [ 0.078097 0.398003 0.370154 ] [ 0.921903 0.898003 0.629846 ] [ 0.921903 0.601997 0.629846 ] [ 0.078097 0.101997 0.370154 ] [ 0.95815 0.75 0.240684 ] [ 0.04185 0.25 0.759316 ] [ 0.486178 0.40064 0.797839 ] [ 0.513822 0.90064 0.202161 ] [ 0.513822 0.59936 0.202161 ] [ 0.486178 0.09936 0.797839 ] ] } "species" { "source-value" [ "B" "B" "P" "P" "P" "P" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "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" 6.73269542 "source-unit" "angstrom" } "b" { "source-value" 11.13340226 "source-unit" "angstrom" } "c" { "source-value" 9.04422759 "source-unit" "angstrom" } "beta" { "source-value" 109.44161238 "source-unit" "degree" } }