{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.808655 0.847313 0.744968 ] [ 0.808655 0.152687 0.244968 ] [ 0.497251 0.938876 0.685319 ] [ 0.997251 0.561124 0.185319 ] [ 0.308655 0.347313 0.744968 ] [ 0.308655 0.652687 0.244968 ] [ 0.997251 0.438876 0.685319 ] [ 0.497251 0.061124 0.185319 ] [ 0.563741 0.836713 0.516304 ] [ 0.063741 0.663287 0.016304 ] [ 0.920818 0.836352 0.513447 ] [ 0.420818 0.663648 0.013447 ] [ 0.063741 0.336713 0.516304 ] [ 0.563741 0.163287 0.016304 ] [ 0.420818 0.336352 0.513447 ] [ 0.920818 0.163648 0.013447 ] [ 0.5292 0.490176 0.614343 ] [ 0.5292 0.509824 0.114343 ] [ 0.707445 0.387854 0.867953 ] [ 0.707445 0.612146 0.367953 ] [ 0.728585 0.721442 0.903749 ] [ 0.728585 0.278558 0.403749 ] [ 0.197579 0.773322 0.84496 ] [ 0.697579 0.726678 0.34496 ] [ 0.0292 0.990176 0.614343 ] [ 0.0292 0.009824 0.114343 ] [ 0.207445 0.887854 0.867953 ] [ 0.207445 0.112146 0.367953 ] [ 0.228585 0.221442 0.903749 ] [ 0.228585 0.778558 0.403749 ] [ 0.697579 0.273322 0.84496 ] [ 0.197579 0.226678 0.34496 ] [ 0.488496 0.585659 0.477994 ] [ 0.988496 0.914341 0.977994 ] [ 0.978992 0.579606 0.478617 ] [ 0.478992 0.920394 0.978617 ] [ 0.740671 0.849213 0.504012 ] [ 0.740671 0.150787 0.004012 ] [ 0.539379 0.814913 0.602068 ] [ 0.039379 0.685087 0.102068 ] [ 0.987364 0.826954 0.599971 ] [ 0.487364 0.673046 0.099971 ] [ 0.96248 0.032778 0.792578 ] [ 0.96248 0.967222 0.292578 ] [ 0.437145 0.605386 0.721 ] [ 0.937145 0.894614 0.221 ] [ 0.835509 0.569618 0.707767 ] [ 0.835509 0.430382 0.207767 ] [ 0.643389 0.983302 0.749149 ] [ 0.643389 0.016698 0.249149 ] [ 0.988496 0.085659 0.477994 ] [ 0.488496 0.414341 0.977994 ] [ 0.478992 0.079606 0.478617 ] [ 0.978992 0.420394 0.978617 ] [ 0.240671 0.349213 0.504012 ] [ 0.240671 0.650787 0.004012 ] [ 0.039379 0.314913 0.602068 ] [ 0.539379 0.185087 0.102068 ] [ 0.487364 0.326954 0.599971 ] [ 0.987364 0.173046 0.099971 ] [ 0.46248 0.532778 0.792578 ] [ 0.46248 0.467222 0.292578 ] [ 0.937145 0.105386 0.721 ] [ 0.437145 0.394614 0.221 ] [ 0.335509 0.069618 0.707767 ] [ 0.335509 0.930382 0.207767 ] [ 0.143389 0.483302 0.749149 ] [ 0.143389 0.516698 0.249149 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.0636169 "source-unit" "angstrom" } "b" { "source-value" 5.4347746 "source-unit" "angstrom" } "c" { "source-value" 18.50374374 "source-unit" "angstrom" } "beta" { "source-value" 95.05946069 "source-unit" "degree" } }