{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.845048 0 0.280366 ] [ 0.154952 0 0.719634 ] [ 0.345048 0.5 0.280366 ] [ 0.654952 0.5 0.719634 ] [ 0.228312 0.806322 0.800991 ] [ 0.974237 0.287645 0.61049 ] [ 0.025763 0.287645 0.38951 ] [ 0.228312 0.193678 0.800991 ] [ 0.974237 0.712355 0.61049 ] [ 0.68888 0 0.583293 ] [ 0.212155 0 0.604576 ] [ 0.771688 0.806322 0.199009 ] [ 0 0.703839 0 ] [ 0.025763 0.712355 0.38951 ] [ 0.771688 0.193678 0.199009 ] [ 0.787845 0 0.395424 ] [ 0.808004 0 0.964254 ] [ 0.973146 0 0.823405 ] [ 0.31112 0 0.416707 ] [ 0.191996 0 0.035746 ] [ 0 0.296161 0 ] [ 0.026854 0 0.176595 ] [ 0.728312 0.306322 0.800991 ] [ 0.474237 0.787645 0.61049 ] [ 0.525763 0.787645 0.38951 ] [ 0.728312 0.693678 0.800991 ] [ 0.474237 0.212355 0.61049 ] [ 0.18888 0.5 0.583293 ] [ 0.712155 0.5 0.604576 ] [ 0.271688 0.306322 0.199009 ] [ 0.5 0.203839 0 ] [ 0.525763 0.212355 0.38951 ] [ 0.271688 0.693678 0.199009 ] [ 0.287845 0.5 0.395424 ] [ 0.308004 0.5 0.964254 ] [ 0.473146 0.5 0.823405 ] [ 0.81112 0.5 0.416707 ] [ 0.691996 0.5 0.035746 ] [ 0.5 0.796161 0 ] [ 0.526854 0.5 0.176595 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 13.2427304418 "source-unit" "angstrom" } "b" { "source-value" 8.04660660026 "source-unit" "angstrom" } "c" { "source-value" 14.2510383196 "source-unit" "angstrom" } "beta" { "source-value" 108.044971285 "source-unit" "degree" } }