{ "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 0.068638 0.75 ] [ 0 0.931362 0.25 ] [ 0.5 0.568638 0.75 ] [ 0.5 0.431362 0.25 ] [ 0.995234 0.121471 0.063538 ] [ 0.004766 0.121471 0.436462 ] [ 0 0.725497 0.25 ] [ 0 0.274503 0.75 ] [ 0.300798 0.937422 0.330751 ] [ 0.699202 0.937422 0.169249 ] [ 0.699202 0.062578 0.669249 ] [ 0.300798 0.062578 0.830751 ] [ 0.995234 0.878529 0.563538 ] [ 0.004766 0.878529 0.936462 ] [ 0.495234 0.621471 0.063538 ] [ 0.504766 0.621471 0.436462 ] [ 0.5 0.225497 0.25 ] [ 0.5 0.774503 0.75 ] [ 0.800798 0.437422 0.330751 ] [ 0.199202 0.437422 0.169249 ] [ 0.199202 0.562578 0.669249 ] [ 0.800798 0.562578 0.830751 ] [ 0.495234 0.378529 0.563538 ] [ 0.504766 0.378529 0.936462 ] ] } "species" { "source-value" [ "Pa" "Pa" "Pa" "Pa" "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" 8.57012573967 "source-unit" "angstrom" } "b" { "source-value" 12.1802033572 "source-unit" "angstrom" } "c" { "source-value" 8.47692105897 "source-unit" "angstrom" } "beta" { "source-value" 105.080667797 "source-unit" "degree" } }