{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.007299 0.159681 ] [ 0 0.007299 0.840319 ] [ 0 0.016347 0.5 ] [ 0 0.483218 0.332292 ] [ 0 0.506805 0 ] [ 0 0.483218 0.667708 ] [ 0.5 0.507299 0.159681 ] [ 0.5 0.507299 0.840319 ] [ 0.5 0.516347 0.5 ] [ 0.5 0.983218 0.332292 ] [ 0.5 0.006805 0 ] [ 0.5 0.983218 0.667708 ] [ 0 0.197055 0 ] [ 0 0.194757 0.671853 ] [ 0 0.194757 0.328147 ] [ 0.305397 0.000346 0.166445 ] [ 0.305397 0.000346 0.833555 ] [ 0.305378 0.99809 0.5 ] [ 0.694603 0.000346 0.166445 ] [ 0.694603 0.000346 0.833555 ] [ 0.694622 0.99809 0.5 ] [ 0 0.80939 0 ] [ 0.5 0.697055 0 ] [ 0.5 0.694757 0.671853 ] [ 0.5 0.694757 0.328147 ] [ 0.805397 0.500346 0.166445 ] [ 0.805397 0.500346 0.833555 ] [ 0.805378 0.49809 0.5 ] [ 0.194603 0.500346 0.166445 ] [ 0.194603 0.500346 0.833555 ] [ 0.194622 0.49809 0.5 ] [ 0.5 0.30939 0 ] [ 0 0.801145 0.66941 ] [ 0 0.801145 0.33059 ] [ 0.5 0.301145 0.66941 ] [ 0.5 0.301145 0.33059 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.31197868 "source-unit" "angstrom" } "b" { "source-value" 6.54122488 "source-unit" "angstrom" } "c" { "source-value" 9.02403538 "source-unit" "angstrom" } }