{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.344331 ] [ 0 0.25 0.245497 ] [ 0 0.75 0.754503 ] [ 0 0.25 0.655669 ] [ 0.817128 0.580961 0.073857 ] [ 0.817128 0.080961 0.926143 ] [ 0.682872 0.080961 0.426143 ] [ 0.682872 0.580961 0.573857 ] [ 0.5 0.75 0.254503 ] [ 0.5 0.75 0.844331 ] [ 0.5 0.25 0.155669 ] [ 0.5 0.25 0.745497 ] [ 0.317128 0.419039 0.426143 ] [ 0.317128 0.919039 0.573857 ] [ 0.182872 0.919039 0.073857 ] [ 0.182872 0.419039 0.926143 ] [ 0.96775 0.978661 0.584996 ] [ 0.96775 0.478661 0.415004 ] [ 0.53225 0.978661 0.084996 ] [ 0.53225 0.478661 0.915004 ] [ 0.46775 0.521339 0.084996 ] [ 0.46775 0.021339 0.915004 ] [ 0.03225 0.021339 0.415004 ] [ 0.03225 0.521339 0.584996 ] [ 0.80387 0.956657 0.156165 ] [ 0.80387 0.456657 0.843835 ] [ 0.69613 0.956657 0.656165 ] [ 0.69613 0.456657 0.343835 ] [ 0.30387 0.043343 0.343835 ] [ 0.30387 0.543343 0.656165 ] [ 0.19613 0.043343 0.843835 ] [ 0.19613 0.543343 0.156165 ] [ 0 0.25 0.136952 ] [ 0 0.75 0.646195 ] [ 0 0.25 0.353805 ] [ 0 0.75 0.863048 ] [ 0.979594 0.573756 0.089247 ] [ 0.979594 0.073756 0.910753 ] [ 0.944911 0.097256 0.244638 ] [ 0.944911 0.597256 0.755362 ] [ 0.926016 0.834243 0.262765 ] [ 0.926016 0.334243 0.737235 ] [ 0.927494 0.838663 0.419017 ] [ 0.927494 0.338663 0.580983 ] [ 0.895088 0.935503 0.574407 ] [ 0.895088 0.435503 0.425593 ] [ 0.876423 0.646733 0.340889 ] [ 0.876423 0.146733 0.659111 ] [ 0.846339 0.303927 0.247261 ] [ 0.846339 0.803927 0.752739 ] [ 0.841729 0.122037 0.033201 ] [ 0.841729 0.622037 0.966799 ] [ 0.84058 0.595453 0.560245 ] [ 0.84058 0.095453 0.439755 ] [ 0.82618 0.736455 0.101958 ] [ 0.82618 0.236455 0.898042 ] [ 0.817043 0.430749 0.041661 ] [ 0.817043 0.930749 0.958339 ] [ 0.796528 0.541263 0.180163 ] [ 0.796528 0.041263 0.819837 ] [ 0.703472 0.041263 0.319837 ] [ 0.703472 0.541263 0.680163 ] [ 0.682957 0.930749 0.458339 ] [ 0.682957 0.430749 0.541661 ] [ 0.67382 0.736455 0.601958 ] [ 0.67382 0.236455 0.398042 ] [ 0.65942 0.595453 0.060245 ] [ 0.65942 0.095453 0.939755 ] [ 0.658271 0.122037 0.533201 ] [ 0.658271 0.622037 0.466799 ] [ 0.653661 0.803927 0.252739 ] [ 0.653661 0.303927 0.747261 ] [ 0.623577 0.146733 0.159111 ] [ 0.623577 0.646733 0.840889 ] [ 0.604912 0.935503 0.074407 ] [ 0.604912 0.435503 0.925593 ] [ 0.572506 0.338663 0.080983 ] [ 0.572506 0.838663 0.919017 ] [ 0.573984 0.334243 0.237235 ] [ 0.573984 0.834243 0.762765 ] [ 0.555089 0.597256 0.255362 ] [ 0.555089 0.097256 0.744638 ] [ 0.520406 0.073756 0.410753 ] [ 0.520406 0.573756 0.589247 ] [ 0.5 0.75 0.363048 ] [ 0.5 0.75 0.146195 ] [ 0.5 0.25 0.636952 ] [ 0.5 0.25 0.853805 ] [ 0.479594 0.426244 0.410753 ] [ 0.479594 0.926244 0.589247 ] [ 0.444911 0.902744 0.255362 ] [ 0.444911 0.402744 0.744638 ] [ 0.426016 0.665757 0.762765 ] [ 0.426016 0.165757 0.237235 ] [ 0.427494 0.661337 0.919017 ] [ 0.427494 0.161337 0.080983 ] [ 0.395088 0.564497 0.074407 ] [ 0.395088 0.064497 0.925593 ] [ 0.376423 0.353267 0.159111 ] [ 0.376423 0.853267 0.840889 ] [ 0.346339 0.696073 0.252739 ] [ 0.346339 0.196073 0.747261 ] [ 0.341729 0.877963 0.466799 ] [ 0.341729 0.377963 0.533201 ] [ 0.34058 0.904547 0.060245 ] [ 0.34058 0.404547 0.939755 ] [ 0.32618 0.263545 0.398042 ] [ 0.32618 0.763545 0.601958 ] [ 0.317043 0.569251 0.458339 ] [ 0.317043 0.069251 0.541661 ] [ 0.296528 0.458737 0.319837 ] [ 0.296528 0.958737 0.680163 ] [ 0.203472 0.958737 0.180163 ] [ 0.203472 0.458737 0.819837 ] [ 0.182957 0.069251 0.041661 ] [ 0.182957 0.569251 0.958339 ] [ 0.17382 0.763545 0.101958 ] [ 0.17382 0.263545 0.898042 ] [ 0.15942 0.404547 0.439755 ] [ 0.15942 0.904547 0.560245 ] [ 0.158271 0.377963 0.033201 ] [ 0.158271 0.877963 0.966799 ] [ 0.153661 0.696073 0.752739 ] [ 0.153661 0.196073 0.247261 ] [ 0.123577 0.853267 0.340889 ] [ 0.123577 0.353267 0.659111 ] [ 0.104912 0.064497 0.425593 ] [ 0.104912 0.564497 0.574407 ] [ 0.072506 0.661337 0.419017 ] [ 0.072506 0.161337 0.580983 ] [ 0.073984 0.665757 0.262765 ] [ 0.073984 0.165757 0.737235 ] [ 0.055089 0.402744 0.244638 ] [ 0.055089 0.902744 0.755362 ] [ 0.020406 0.426244 0.910753 ] [ 0.020406 0.926244 0.089247 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "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" "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" "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" 10.95540985 "source-unit" "angstrom" } "b" { "source-value" 11.17469112 "source-unit" "angstrom" } "c" { "source-value" 15.99283974 "source-unit" "angstrom" } }