{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.764571 0 0 ] [ 0.235429 0 0 ] [ 0 0.757507 0 ] [ 0.5 0 0.5 ] [ 0 0.242493 0 ] [ 0 0 0.5 ] [ 0.75 0.25 0.5 ] [ 0.25 0.25 0.5 ] [ 0.264571 0.5 0 ] [ 0.735429 0.5 0 ] [ 0.5 0.257507 0 ] [ 0 0.5 0.5 ] [ 0.5 0.742493 0 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0 0.907406 0 ] [ 0 0.092594 0 ] [ 0.5 0.845611 0.5 ] [ 0.5 0.154389 0.5 ] [ 0.5 0.407406 0 ] [ 0.5 0.592594 0 ] [ 0 0.345611 0.5 ] [ 0 0.654389 0.5 ] [ 0.5 0.904852 0 ] [ 0.743712 0 0.305399 ] [ 0.256288 0 0.305399 ] [ 0.25 0.25 0.196872 ] [ 0.743712 0 0.694601 ] [ 0.256288 0 0.694601 ] [ 0.75 0.25 0.196872 ] [ 0 0.847193 0.5 ] [ 0.5 0.095148 0 ] [ 0 0.152807 0.5 ] [ 0.25 0.25 0.803128 ] [ 0.75 0.25 0.803128 ] [ 0 0.404852 0 ] [ 0.243712 0.5 0.305399 ] [ 0.756288 0.5 0.305399 ] [ 0.75 0.75 0.196872 ] [ 0.243712 0.5 0.694601 ] [ 0.756288 0.5 0.694601 ] [ 0.25 0.75 0.196872 ] [ 0.5 0.347193 0.5 ] [ 0 0.595148 0 ] [ 0.5 0.652807 0.5 ] [ 0.75 0.75 0.803128 ] [ 0.25 0.75 0.803128 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.39351022 "source-unit" "angstrom" } "b" { "source-value" 13.3302327 "source-unit" "angstrom" } "c" { "source-value" 7.11907686 "source-unit" "angstrom" } }