{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1ma" } "basis-atom-coordinates" { "source-value" [ [ 0.253048 0.636961 0.130806 ] [ 0.253048 0.636961 0.869194 ] [ 0.746952 0.136961 0.869194 ] [ 0.746952 0.136961 0.130806 ] [ 0.993138 0.576912 0.237639 ] [ 0.993138 0.576912 0.762361 ] [ 0.006862 0.076912 0.762361 ] [ 0.006862 0.076912 0.237639 ] [ 0.948685 0.572565 0 ] [ 0.051315 0.072565 0 ] [ 0.654738 0.505556 0 ] [ 0.345262 0.005556 0 ] [ 0.074724 0.600166 0.133602 ] [ 0.074724 0.600166 0.866398 ] [ 0.925276 0.100166 0.866398 ] [ 0.925276 0.100166 0.133602 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "S" "S" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.49760599 "source-unit" "angstrom" } "b" { "source-value" 7.50470262 "source-unit" "angstrom" } "c" { "source-value" 8.52881999 "source-unit" "angstrom" } }