{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn2_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.996838 0.71285 0.826047 ] [ 0.996838 0.71285 0.173953 ] [ 0.027789 0.753224 0.5 ] [ 0.496838 0.28715 0.673953 ] [ 0.527789 0.246776 0 ] [ 0.496838 0.28715 0.326047 ] [ 0.194339 0.561422 0.330572 ] [ 0.194339 0.561422 0.669428 ] [ 0.694339 0.438578 0.830572 ] [ 0.694339 0.438578 0.169428 ] [ 0.191504 0.524982 0 ] [ 0.691504 0.475018 0.5 ] [ 0.291644 0.026662 0.840753 ] [ 0.291644 0.026662 0.159247 ] [ 0.315065 0.094738 0.5 ] [ 0.815065 0.905262 0 ] [ 0.791644 0.973338 0.340753 ] [ 0.791644 0.973338 0.659247 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "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" 4.69759938 "source-unit" "angstrom" } "b" { "source-value" 4.78806348 "source-unit" "angstrom" } "c" { "source-value" 9.69136476 "source-unit" "angstrom" } }