{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.617887 0.959579 0.25 ] [ 0.617887 0.040421 0.75 ] [ 0.382113 0.959579 0.25 ] [ 0.382113 0.040421 0.75 ] [ 0.308054 0.82429 0.25 ] [ 0.308054 0.17571 0.75 ] [ 0.691946 0.82429 0.25 ] [ 0.691946 0.17571 0.75 ] [ 0.11586 0.257168 0.75 ] [ 0.11586 0.742832 0.25 ] [ 0.88414 0.257168 0.75 ] [ 0.88414 0.742832 0.25 ] [ 0.117887 0.459579 0.25 ] [ 0.117887 0.540421 0.75 ] [ 0.882113 0.459579 0.25 ] [ 0.882113 0.540421 0.75 ] [ 0.808054 0.32429 0.25 ] [ 0.808054 0.67571 0.75 ] [ 0.191946 0.32429 0.25 ] [ 0.191946 0.67571 0.75 ] [ 0.61586 0.757168 0.75 ] [ 0.61586 0.242832 0.25 ] [ 0.38414 0.757168 0.75 ] [ 0.38414 0.242832 0.25 ] [ 0.689203 0.89885 0.25 ] [ 0.689203 0.10115 0.75 ] [ 0.310797 0.89885 0.25 ] [ 0.310797 0.10115 0.75 ] [ 0.642029 0 0.5 ] [ 0.357971 0 0 ] [ 0.357971 0 0.5 ] [ 0.642029 0 0 ] [ 0 0.438188 0.25 ] [ 0 0.561812 0.75 ] [ 0.865046 0.298757 0.999807 ] [ 0.865046 0.701243 0.000193 ] [ 0.134954 0.298757 0.500193 ] [ 0.134954 0.701243 0.499807 ] [ 0.134954 0.701243 0.000193 ] [ 0.134954 0.298757 0.999807 ] [ 0.865046 0.701243 0.499807 ] [ 0.865046 0.298757 0.500193 ] [ 0.190716 0.802099 0.25 ] [ 0.190716 0.197901 0.75 ] [ 0.809284 0.802099 0.25 ] [ 0.809284 0.197901 0.75 ] [ 0 0.232761 0.75 ] [ 0 0.767239 0.25 ] [ 0.189203 0.39885 0.25 ] [ 0.189203 0.60115 0.75 ] [ 0.810797 0.39885 0.25 ] [ 0.810797 0.60115 0.75 ] [ 0.142029 0.5 0.5 ] [ 0.857971 0.5 0 ] [ 0.857971 0.5 0.5 ] [ 0.142029 0.5 0 ] [ 0.5 0.938188 0.25 ] [ 0.5 0.061812 0.75 ] [ 0.365046 0.798757 0.999807 ] [ 0.365046 0.201243 0.000193 ] [ 0.634954 0.798757 0.500193 ] [ 0.634954 0.201243 0.499807 ] [ 0.634954 0.201243 0.000193 ] [ 0.634954 0.798757 0.999807 ] [ 0.365046 0.201243 0.499807 ] [ 0.365046 0.798757 0.500193 ] [ 0.690716 0.302099 0.25 ] [ 0.690716 0.697901 0.75 ] [ 0.309284 0.302099 0.25 ] [ 0.309284 0.697901 0.75 ] [ 0.5 0.732761 0.75 ] [ 0.5 0.267239 0.25 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" 13.27045406 "source-unit" "angstrom" } "b" { "source-value" 21.72111899 "source-unit" "angstrom" } "c" { "source-value" 5.29182837 "source-unit" "angstrom" } }