{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnna" } "basis-atom-coordinates" { "source-value" [ [ 0.819288 0.25 0.75 ] [ 0.680712 0.25 0.25 ] [ 0.319288 0.75 0.75 ] [ 0.180712 0.75 0.25 ] [ 0.75 0.816573 0 ] [ 0.75 0.683427 0.5 ] [ 0.25 0.316573 0.5 ] [ 0.25 0.183427 0 ] [ 0.963008 0.310114 0.032854 ] [ 0.963008 0.189886 0.467146 ] [ 0.854795 0.955547 0.207996 ] [ 0.854795 0.544453 0.292004 ] [ 0.645205 0.955547 0.792004 ] [ 0.645205 0.544453 0.707996 ] [ 0.536992 0.189886 0.532854 ] [ 0.536992 0.310114 0.967146 ] [ 0.463008 0.689886 0.032854 ] [ 0.463008 0.810114 0.467146 ] [ 0.354795 0.455547 0.292004 ] [ 0.354795 0.044453 0.207996 ] [ 0.145205 0.455547 0.707996 ] [ 0.145205 0.044453 0.792004 ] [ 0.036992 0.810114 0.532854 ] [ 0.036992 0.689886 0.967146 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.09102565 "source-unit" "angstrom" } "b" { "source-value" 11.11802133 "source-unit" "angstrom" } "c" { "source-value" 11.4779526 "source-unit" "angstrom" } }