{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.07966 0.256295 0.938817 ] [ 0.75531 0.242386 0.19074 ] [ 0.24469 0.742386 0.30926 ] [ 0.24469 0.757614 0.80926 ] [ 0.07966 0.243705 0.438817 ] [ 0.92034 0.756295 0.561183 ] [ 0.75531 0.257614 0.69074 ] [ 0.92034 0.743705 0.061183 ] [ 0.378826 0.245708 0.693927 ] [ 0.555724 0.746139 0.053155 ] [ 0.273315 0.750797 0.070415 ] [ 0.726685 0.249203 0.929585 ] [ 0.444276 0.246139 0.446845 ] [ 0.726685 0.250797 0.429585 ] [ 0.917844 0.742557 0.313725 ] [ 0.378826 0.254292 0.193927 ] [ 0.917844 0.757443 0.813725 ] [ 0.621174 0.754292 0.306073 ] [ 0.621174 0.745708 0.806073 ] [ 0.082156 0.257443 0.686275 ] [ 0.273315 0.749203 0.570415 ] [ 0.555724 0.753861 0.553155 ] [ 0.444276 0.253861 0.946845 ] [ 0.082156 0.242557 0.186275 ] [ 0.09074 0.806644 0.946889 ] [ 0.990746 0.517171 0.231795 ] [ 0.418564 0.447702 0.565178 ] [ 0.216695 0.507306 0.65559 ] [ 0.716462 0.701598 0.682331 ] [ 0.188262 0.45684 0.114576 ] [ 0.188262 0.04316 0.614576 ] [ 0.283538 0.298402 0.317669 ] [ 0.811738 0.54316 0.885424 ] [ 0.367424 0.57876 0.979803 ] [ 0.418564 0.052298 0.065178 ] [ 0.783305 0.007306 0.84441 ] [ 0.283538 0.201598 0.817669 ] [ 0.811738 0.95684 0.385424 ] [ 0.716462 0.798402 0.182331 ] [ 0.216695 0.992694 0.15559 ] [ 0.581436 0.552298 0.434822 ] [ 0.632576 0.07876 0.520197 ] [ 0.632576 0.42124 0.020197 ] [ 0.90926 0.306644 0.553111 ] [ 0.90926 0.193356 0.053111 ] [ 0.990746 0.982829 0.731795 ] [ 0.581436 0.947702 0.934822 ] [ 0.009254 0.017171 0.268205 ] [ 0.783305 0.492694 0.34441 ] [ 0.09074 0.693356 0.446889 ] [ 0.460183 0.903833 0.691689 ] [ 0.367424 0.92124 0.479803 ] [ 0.009254 0.482829 0.768205 ] [ 0.539817 0.403833 0.808311 ] [ 0.539817 0.096167 0.308311 ] [ 0.460183 0.596167 0.191689 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "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" 10.5772098903 "source-unit" "angstrom" } "b" { "source-value" 5.9298616 "source-unit" "angstrom" } "c" { "source-value" 14.6743989083 "source-unit" "angstrom" } "beta" { "source-value" 109.973422031 "source-unit" "degree" } }