{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.931024 0.355799 0.331121 ] [ 0.068976 0.355799 0.668879 ] [ 0.068976 0.855799 0.831121 ] [ 0.931024 0.855799 0.168879 ] [ 0.068976 0.644201 0.668879 ] [ 0.931024 0.644201 0.331121 ] [ 0.931024 0.144201 0.168879 ] [ 0.068976 0.144201 0.831121 ] [ 0.898436 0.305972 0.472839 ] [ 0.101564 0.305972 0.527161 ] [ 0.101564 0.805972 0.972839 ] [ 0.898436 0.805972 0.027161 ] [ 0.101564 0.694028 0.527161 ] [ 0.898436 0.694028 0.472839 ] [ 0.898436 0.194028 0.027161 ] [ 0.101564 0.194028 0.972839 ] [ 0.309766 0.897014 0.406631 ] [ 0.690234 0.897014 0.593369 ] [ 0.190234 0.897014 0.906631 ] [ 0.809766 0.897014 0.093369 ] [ 0.690234 0.102986 0.593369 ] [ 0.309766 0.102986 0.406631 ] [ 0.809766 0.102986 0.093369 ] [ 0.190234 0.102986 0.906631 ] [ 0.431024 0.855799 0.331121 ] [ 0.568976 0.855799 0.668879 ] [ 0.568976 0.355799 0.831121 ] [ 0.431024 0.355799 0.168879 ] [ 0.568976 0.144201 0.668879 ] [ 0.431024 0.144201 0.331121 ] [ 0.431024 0.644201 0.168879 ] [ 0.568976 0.644201 0.831121 ] [ 0.398436 0.805972 0.472839 ] [ 0.601564 0.805972 0.527161 ] [ 0.601564 0.305972 0.972839 ] [ 0.398436 0.305972 0.027161 ] [ 0.601564 0.194028 0.527161 ] [ 0.398436 0.194028 0.472839 ] [ 0.398436 0.694028 0.027161 ] [ 0.601564 0.694028 0.972839 ] [ 0.809766 0.397014 0.406631 ] [ 0.190234 0.397014 0.593369 ] [ 0.690234 0.397014 0.906631 ] [ 0.309766 0.397014 0.093369 ] [ 0.190234 0.602986 0.593369 ] [ 0.809766 0.602986 0.406631 ] [ 0.309766 0.602986 0.093369 ] [ 0.690234 0.602986 0.906631 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.897882 0.376673 0.418515 ] [ 0.102118 0.376673 0.581485 ] [ 0.102118 0.876673 0.918515 ] [ 0.897882 0.876673 0.081485 ] [ 0.102118 0.623327 0.581485 ] [ 0.897882 0.623327 0.418515 ] [ 0.897882 0.123327 0.081485 ] [ 0.102118 0.123327 0.918515 ] [ 0.397882 0.876673 0.418515 ] [ 0.602118 0.876673 0.581485 ] [ 0.602118 0.376673 0.918515 ] [ 0.397882 0.376673 0.081485 ] [ 0.602118 0.123327 0.581485 ] [ 0.397882 0.123327 0.418515 ] [ 0.397882 0.623327 0.081485 ] [ 0.602118 0.623327 0.918515 ] [ 0.911738 0.147537 0.635611 ] [ 0.088262 0.147537 0.364389 ] [ 0.088262 0.647537 0.135611 ] [ 0.911738 0.647537 0.864389 ] [ 0.088262 0.852463 0.364389 ] [ 0.911738 0.852463 0.635611 ] [ 0.911738 0.352463 0.864389 ] [ 0.088262 0.352463 0.135611 ] [ 0.818028 0 0.372844 ] [ 0.181972 0 0.627156 ] [ 0.681972 0 0.872844 ] [ 0.318028 0 0.127156 ] [ 0.411738 0.647537 0.635611 ] [ 0.588262 0.647537 0.364389 ] [ 0.588262 0.147537 0.135611 ] [ 0.411738 0.147537 0.864389 ] [ 0.588262 0.352463 0.364389 ] [ 0.411738 0.352463 0.635611 ] [ 0.411738 0.852463 0.864389 ] [ 0.588262 0.852463 0.135611 ] [ 0.318028 0.5 0.372844 ] [ 0.681972 0.5 0.627156 ] [ 0.181972 0.5 0.872844 ] [ 0.818028 0.5 0.127156 ] ] } "species" { "source-value" [ "Sn" "Sn" "Sn" "Sn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Pt" "Pt" "Pt" "Pt" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 11.21813502 "source-unit" "angstrom" } "b" { "source-value" 12.07334768 "source-unit" "angstrom" } "c" { "source-value" 10.60993111 "source-unit" "angstrom" } }