{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.988482 0.569146 0.517517 ] [ 0.988482 0.430854 0.017517 ] [ 0.488482 0.069146 0.517517 ] [ 0.488482 0.930854 0.017517 ] [ 0.002065 0.930491 0.750795 ] [ 0.002065 0.069509 0.250795 ] [ 0.502065 0.430491 0.750795 ] [ 0.502065 0.569509 0.250795 ] [ 0.920836 0.196105 0.319653 ] [ 0.961161 0.077919 0.800569 ] [ 0.961161 0.922081 0.300569 ] [ 0.920836 0.803895 0.819653 ] [ 0.420836 0.696105 0.319653 ] [ 0.461161 0.577919 0.800569 ] [ 0.461161 0.422081 0.300569 ] [ 0.420836 0.303895 0.819653 ] [ 0.934723 0.572196 0.365714 ] [ 0.934723 0.427804 0.865714 ] [ 0.64362 0.939144 0.559767 ] [ 0.113982 0.700518 0.569653 ] [ 0.265131 0.94681 0.061633 ] [ 0.265131 0.05319 0.561633 ] [ 0.64362 0.060856 0.059767 ] [ 0.113982 0.299482 0.069653 ] [ 0.434723 0.072196 0.365714 ] [ 0.434723 0.927804 0.865714 ] [ 0.14362 0.439144 0.559767 ] [ 0.613982 0.200518 0.569653 ] [ 0.765131 0.44681 0.061633 ] [ 0.765131 0.55319 0.561633 ] [ 0.14362 0.560856 0.059767 ] [ 0.613982 0.799482 0.069653 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.53025992494 "source-unit" "angstrom" } "b" { "source-value" 8.83984450713 "source-unit" "angstrom" } "c" { "source-value" 9.7656166868 "source-unit" "angstrom" } "beta" { "source-value" 102.248885329 "source-unit" "degree" } }