{ "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 0.551757 0.75 ] [ 0 0.448243 0.25 ] [ 0.5 0.051757 0.75 ] [ 0.5 0.948243 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.230291 0.020402 0.619287 ] [ 0.012216 0.299191 0.972383 ] [ 0.230291 0.979598 0.119287 ] [ 0 0.923233 0.75 ] [ 0.987784 0.299191 0.527617 ] [ 0.012216 0.700809 0.472383 ] [ 0 0.076767 0.25 ] [ 0.769709 0.020402 0.880713 ] [ 0.987784 0.700809 0.027617 ] [ 0.769709 0.979598 0.380713 ] [ 0.730291 0.520402 0.619287 ] [ 0.512216 0.799191 0.972383 ] [ 0.730291 0.479598 0.119287 ] [ 0.5 0.423233 0.75 ] [ 0.487784 0.799191 0.527617 ] [ 0.512216 0.200809 0.472383 ] [ 0.5 0.576767 0.25 ] [ 0.269709 0.520402 0.880713 ] [ 0.487784 0.200809 0.027617 ] [ 0.269709 0.479598 0.380713 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.46350256 "source-unit" "angstrom" } "b" { "source-value" 8.8277566 "source-unit" "angstrom" } "c" { "source-value" 10.47656 "source-unit" "angstrom" } "beta" { "source-value" 115.03487643 "source-unit" "degree" } }