{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.642749 0.74745 ] [ 0 0.357251 0.24745 ] [ 0.5 0.305177 0.60199 ] [ 0.5 0.694823 0.10199 ] [ 0.5 0.9838 0.592562 ] [ 0.5 0.0162 0.092562 ] [ 0.201071 0.123644 0.812549 ] [ 0.798929 0.876356 0.312549 ] [ 0.201071 0.876356 0.312549 ] [ 0.798929 0.123644 0.812549 ] [ 0 0.20597 0.863041 ] [ 0.5 0.563875 0.031316 ] [ 0.5 0.967028 0.730443 ] [ 0.5 0.032972 0.230443 ] [ 0 0.79403 0.363041 ] [ 0.5 0.436125 0.531316 ] ] } "species" { "source-value" [ "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.93837513 "source-unit" "angstrom" } "b" { "source-value" 6.41867855 "source-unit" "angstrom" } "c" { "source-value" 7.04331791 "source-unit" "angstrom" } }