{ "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" [ [ 0.25 0.25 0 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0.5 ] [ 0.5 0.174333 0.25 ] [ 0 0.325667 0.75 ] [ 0.211516 0.050878 0.234618 ] [ 0.288484 0.550878 0.265382 ] [ 0.288484 0.449122 0.765382 ] [ 0.211516 0.949122 0.734618 ] [ 0 0.674333 0.25 ] [ 0.5 0.825667 0.75 ] [ 0.711516 0.550878 0.234618 ] [ 0.788484 0.050878 0.265382 ] [ 0.788484 0.949122 0.765382 ] [ 0.711516 0.449122 0.734618 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "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" 9.16387861529 "source-unit" "angstrom" } "b" { "source-value" 5.48980378 "source-unit" "angstrom" } "c" { "source-value" 5.46799274439 "source-unit" "angstrom" } "beta" { "source-value" 124.015447954 "source-unit" "degree" } }