{ "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" [ [ 0.308188 0.5 0.813336 ] [ 0.191812 0 0.186664 ] [ 0.808188 0 0.813336 ] [ 0.691812 0.5 0.186664 ] [ 0 0.308668 0.5 ] [ 0.5 0.191332 0.5 ] [ 0.5 0.808668 0.5 ] [ 0 0.691332 0.5 ] [ 0.399358 0 0.401248 ] [ 0.122141 0.176934 0.617477 ] [ 0.622141 0.323066 0.617477 ] [ 0 0.303048 0 ] [ 0.5 0.196952 0 ] [ 0.877859 0.176934 0.382523 ] [ 0.377859 0.323066 0.382523 ] [ 0.100642 0.5 0.598752 ] [ 0.899358 0.5 0.401248 ] [ 0.622141 0.676934 0.617477 ] [ 0.122141 0.823066 0.617477 ] [ 0.5 0.803048 0 ] [ 0 0.696952 0 ] [ 0.377859 0.676934 0.382523 ] [ 0.877859 0.823066 0.382523 ] [ 0.600642 0 0.598752 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ti" "Ti" "Ti" "Ti" "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" 13.01921609 "source-unit" "angstrom" } "b" { "source-value" 8.68451758 "source-unit" "angstrom" } "c" { "source-value" 4.01377959 "source-unit" "angstrom" } "beta" { "source-value" 107.24681632 "source-unit" "degree" } }