{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I2_13" } "basis-atom-coordinates" { "source-value" [ [ 0.941829 0.941829 0.941829 ] [ 0.058171 0.558171 0.941829 ] [ 0.941829 0.058171 0.558171 ] [ 0.558171 0.941829 0.058171 ] [ 0.441829 0.441829 0.441829 ] [ 0.558171 0.058171 0.441829 ] [ 0.441829 0.558171 0.058171 ] [ 0.058171 0.441829 0.558171 ] [ 0.203223 0.203223 0.203223 ] [ 0.296777 0.796777 0.703223 ] [ 0.703223 0.296777 0.796777 ] [ 0.796777 0.703223 0.296777 ] [ 0.703223 0.703223 0.703223 ] [ 0.796777 0.296777 0.203223 ] [ 0.203223 0.796777 0.296777 ] [ 0.296777 0.203223 0.796777 ] [ 0.25 0.089982 0.5 ] [ 0.25 0.910018 0 ] [ 0.5 0.25 0.089982 ] [ 0.089982 0.5 0.25 ] [ 0.910018 0 0.25 ] [ 0 0.25 0.910018 ] [ 0.75 0.589982 0 ] [ 0.75 0.410018 0.5 ] [ 0 0.75 0.589982 ] [ 0.589982 0 0.75 ] [ 0.410018 0.5 0.75 ] [ 0.5 0.75 0.410018 ] [ 0.755661 0.527113 0.888754 ] [ 0.244339 0.972887 0.888754 ] [ 0.255661 0.972887 0.111246 ] [ 0.244339 0.027113 0.611246 ] [ 0.888754 0.755661 0.527113 ] [ 0.527113 0.888754 0.755661 ] [ 0.611246 0.244339 0.027113 ] [ 0.972887 0.888754 0.244339 ] [ 0.888754 0.244339 0.972887 ] [ 0.972887 0.111246 0.255661 ] [ 0.111246 0.255661 0.972887 ] [ 0.027113 0.611246 0.244339 ] [ 0.25 0.218279 0.5 ] [ 0.25 0.781721 0 ] [ 0.5 0.25 0.218279 ] [ 0.218279 0.5 0.25 ] [ 0.781721 0 0.25 ] [ 0 0.25 0.781721 ] [ 0.255661 0.027113 0.388754 ] [ 0.744339 0.472887 0.388754 ] [ 0.755661 0.472887 0.611246 ] [ 0.744339 0.527113 0.111246 ] [ 0.388754 0.255661 0.027113 ] [ 0.027113 0.388754 0.255661 ] [ 0.111246 0.744339 0.527113 ] [ 0.472887 0.388754 0.744339 ] [ 0.388754 0.744339 0.472887 ] [ 0.472887 0.611246 0.755661 ] [ 0.611246 0.755661 0.472887 ] [ 0.527113 0.111246 0.744339 ] [ 0.75 0.718279 0 ] [ 0.75 0.281721 0.5 ] [ 0 0.75 0.718279 ] [ 0.718279 0 0.75 ] [ 0.281721 0.5 0.75 ] [ 0.5 0.75 0.281721 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.1744937 "source-unit" "angstrom" } }