{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.618042 0.5 0.886061 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.881958 0 0.113939 ] [ 0.118042 0 0.886061 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.381958 0.5 0.113939 ] [ 0.991336 0.736991 0.763293 ] [ 0.491336 0.763009 0.763293 ] [ 0.74271 0.5 0.270801 ] [ 0.759638 0.5 0.754374 ] [ 0.740362 0 0.245626 ] [ 0.75729 0 0.729199 ] [ 0.008664 0.736991 0.236707 ] [ 0.508664 0.763009 0.236707 ] [ 0.491336 0.236991 0.763293 ] [ 0.991336 0.263009 0.763293 ] [ 0.24271 0 0.270801 ] [ 0.259638 0 0.754374 ] [ 0.240362 0.5 0.245626 ] [ 0.25729 0.5 0.729199 ] [ 0.508664 0.236991 0.236707 ] [ 0.008664 0.263009 0.236707 ] ] } "species" { "source-value" [ "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.2004187871 "source-unit" "angstrom" } "b" { "source-value" 6.00918675881 "source-unit" "angstrom" } "c" { "source-value" 5.93977992573 "source-unit" "angstrom" } "beta" { "source-value" 123.920669754 "source-unit" "degree" } }