{ "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" [ [ 0.240377 0.198204 0.044862 ] [ 0.748815 0.848495 0.396118 ] [ 0.751185 0.348495 0.103882 ] [ 0.248815 0.651505 0.896118 ] [ 0.251185 0.151505 0.603882 ] [ 0.759623 0.801796 0.955138 ] [ 0.740377 0.301796 0.544862 ] [ 0.259623 0.698204 0.455138 ] [ 0.617507 0.861254 0.586953 ] [ 0.382493 0.138746 0.413047 ] [ 0.752714 0.700139 0.582151 ] [ 0.252714 0.799861 0.082151 ] [ 0.654242 0.381154 0.883378 ] [ 0.845758 0.881154 0.616622 ] [ 0.117507 0.638746 0.086953 ] [ 0.154242 0.118846 0.383378 ] [ 0.882493 0.361254 0.913047 ] [ 0.345758 0.618846 0.116622 ] [ 0.747286 0.200139 0.917849 ] [ 0.247286 0.299861 0.417849 ] [ 0.239611 0.681114 0.070365 ] [ 0.739611 0.818886 0.570365 ] [ 0.260389 0.181114 0.429635 ] [ 0.760389 0.318886 0.929635 ] [ 0.690676 0.717112 0.812144 ] [ 0.781431 0.694584 0.31527 ] [ 0.309324 0.282888 0.187856 ] [ 0.419648 0.079021 0.693825 ] [ 0.93939 0.266524 0.494906 ] [ 0.56061 0.766524 0.005094 ] [ 0.902439 0.962533 0.359212 ] [ 0.170314 0.119784 0.900596 ] [ 0.670314 0.380216 0.400596 ] [ 0.43939 0.233476 0.994906 ] [ 0.168955 0.374595 0.985147 ] [ 0.961333 0.829734 0.907559 ] [ 0.080352 0.579021 0.806175 ] [ 0.329686 0.619784 0.599404 ] [ 0.690535 0.972614 0.894049 ] [ 0.461333 0.670266 0.407559 ] [ 0.809324 0.217112 0.687856 ] [ 0.809465 0.472614 0.605951 ] [ 0.538667 0.329734 0.592441 ] [ 0.829686 0.880216 0.099404 ] [ 0.580352 0.920979 0.306175 ] [ 0.038667 0.170266 0.092441 ] [ 0.831045 0.625405 0.014853 ] [ 0.919648 0.420979 0.193825 ] [ 0.281431 0.805416 0.81527 ] [ 0.097561 0.037467 0.640788 ] [ 0.402439 0.537467 0.859212 ] [ 0.309465 0.027386 0.105951 ] [ 0.06061 0.733476 0.505094 ] [ 0.718569 0.194584 0.18473 ] [ 0.218569 0.305416 0.68473 ] [ 0.668955 0.125405 0.485147 ] [ 0.597561 0.462533 0.140788 ] [ 0.331045 0.874595 0.514853 ] [ 0.190535 0.527386 0.394049 ] [ 0.190676 0.782888 0.312144 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 8.05656746289 "source-unit" "angstrom" } "b" { "source-value" 9.15321153 "source-unit" "angstrom" } "c" { "source-value" 10.9036935069 "source-unit" "angstrom" } "beta" { "source-value" 97.3827319413 "source-unit" "degree" } }