{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmm2" } "basis-atom-coordinates" { "source-value" [ [ 0 0.245797 0.000458 ] [ 0.746283 0 0.057324 ] [ 0 0.754203 0.000458 ] [ 0.253717 0 0.057324 ] [ 0.5 0.745797 0.000458 ] [ 0.246283 0.5 0.057324 ] [ 0.5 0.254203 0.000458 ] [ 0.753717 0.5 0.057324 ] [ 0.25471 0.135796 0.961763 ] [ 0 0 0.139456 ] [ 0 0.243692 0.156037 ] [ 0.74529 0.864204 0.961763 ] [ 0 0.756308 0.156037 ] [ 0.25471 0.864204 0.961763 ] [ 0.74529 0.135796 0.961763 ] [ 0.5 0 0.147352 ] [ 0.75471 0.635796 0.961763 ] [ 0.5 0.5 0.139456 ] [ 0.5 0.743692 0.156037 ] [ 0.24529 0.364204 0.961763 ] [ 0.5 0.256308 0.156037 ] [ 0.75471 0.364204 0.961763 ] [ 0.24529 0.635796 0.961763 ] [ 0 0.5 0.147352 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 6.27152476 "source-unit" "angstrom" } "b" { "source-value" 11.53967142 "source-unit" "angstrom" } "c" { "source-value" 10.46353469 "source-unit" "angstrom" } }