{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.795387 0 0.125811 ] [ 0.204613 0 0.874189 ] [ 0.871421 0.86837 0.265754 ] [ 0.871421 0.13163 0.265754 ] [ 0.128579 0.13163 0.734246 ] [ 0.128579 0.86837 0.734246 ] [ 0.877348 0 0.05884 ] [ 0.122652 0 0.94116 ] [ 0.295387 0.5 0.125811 ] [ 0.704613 0.5 0.874189 ] [ 0.371421 0.36837 0.265754 ] [ 0.371421 0.63163 0.265754 ] [ 0.628579 0.63163 0.734246 ] [ 0.628579 0.36837 0.734246 ] [ 0.377348 0.5 0.05884 ] [ 0.622652 0.5 0.94116 ] [ 0.147392 0.5 0.12709 ] [ 0.852608 0.5 0.87291 ] [ 0.05054 0.286822 0.284447 ] [ 0.05054 0.713178 0.284447 ] [ 0.94946 0.713178 0.715553 ] [ 0.94946 0.286822 0.715553 ] [ 0.17396 0.5 0.525644 ] [ 0.82604 0.5 0.474356 ] [ 0.647392 0 0.12709 ] [ 0.352608 0 0.87291 ] [ 0.550539 0.786822 0.284447 ] [ 0.550539 0.213178 0.284447 ] [ 0.44946 0.213178 0.715553 ] [ 0.44946 0.786822 0.715553 ] [ 0.67396 0 0.525644 ] [ 0.32604 0 0.474356 ] [ 0.091542 0.298042 0.104919 ] [ 0.091542 0.701958 0.104919 ] [ 0.908458 0.701958 0.895081 ] [ 0.908458 0.298042 0.895081 ] [ 0.112049 0.299378 0.497042 ] [ 0.112049 0.700622 0.497042 ] [ 0.887951 0.700622 0.502958 ] [ 0.887951 0.299378 0.502958 ] [ 0.210013 0.5 0.334588 ] [ 0.789987 0.5 0.665412 ] [ 0.854328 0 0.176719 ] [ 0.145672 0 0.823281 ] [ 0.591542 0.798042 0.104919 ] [ 0.591542 0.201958 0.104919 ] [ 0.408458 0.201958 0.895081 ] [ 0.408458 0.798042 0.895081 ] [ 0.612049 0.799378 0.497042 ] [ 0.612049 0.200622 0.497042 ] [ 0.387951 0.200622 0.502958 ] [ 0.387951 0.799378 0.502958 ] [ 0.710013 0 0.334588 ] [ 0.289987 0 0.665412 ] [ 0.354328 0.5 0.176719 ] [ 0.645672 0.5 0.823281 ] [ 0.18679 0.5 0.97504 ] [ 0.81321 0.5 0.02496 ] [ 0.68679 0 0.97504 ] [ 0.31321 0 0.02496 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 18.15466147 "source-unit" "angstrom" } "b" { "source-value" 6.34112466 "source-unit" "angstrom" } "c" { "source-value" 7.09981845 "source-unit" "angstrom" } "beta" { "source-value" 105.83782223 "source-unit" "degree" } }