{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.925035 0.074965 0.33374 ] [ 0.074965 0.074965 0.66626 ] [ 0.925035 0.925035 0.66626 ] [ 0.074965 0.925035 0.33374 ] [ 0.425035 0.574965 0.83374 ] [ 0.574965 0.574965 0.16626 ] [ 0.425035 0.425035 0.16626 ] [ 0.574965 0.425035 0.83374 ] [ 0.244199 0.244199 0.004877 ] [ 0.244199 0.755801 0.995123 ] [ 0.755801 0.244199 0.995123 ] [ 0.755801 0.755801 0.004877 ] [ 0.744199 0.744199 0.504877 ] [ 0.744199 0.255801 0.495123 ] [ 0.255801 0.744199 0.495123 ] [ 0.255801 0.255801 0.504877 ] [ 0 0 0.736709 ] [ 0 0 0.263291 ] [ 0.5 0.5 0.236709 ] [ 0.5 0.5 0.763291 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.43706337178 "source-unit" "angstrom" } "c" { "source-value" 8.35426297811 "source-unit" "angstrom" } }