{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.25143 0.035298 0.565844 ] [ 0.74857 0.535298 0.434156 ] [ 0.23176 0.018908 0.054222 ] [ 0.76824 0.518908 0.945778 ] [ 0.781345 0.973077 0.200894 ] [ 0.218655 0.473077 0.799106 ] [ 0.02347 0.739963 0.269346 ] [ 0.97653 0.239963 0.730654 ] [ 0.971281 0.240549 0.252824 ] [ 0.028719 0.740549 0.747176 ] [ 0.418656 0.443261 0.625641 ] [ 0.581344 0.943261 0.374359 ] [ 0.407226 0.436274 0.075808 ] [ 0.592774 0.936274 0.924192 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Zn" "Zn" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.95845003919 "source-unit" "angstrom" } "b" { "source-value" 8.27646041 "source-unit" "angstrom" } "c" { "source-value" 9.61294415439 "source-unit" "angstrom" } "beta" { "source-value" 107.929092696 "source-unit" "degree" } }