{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.249393 0.166911 0.098044 ] [ 0.750607 0.666911 0.901956 ] [ 0.750607 0.833089 0.901956 ] [ 0.249393 0.333089 0.098044 ] [ 0.73905 0.25 0.958153 ] [ 0.26095 0.75 0.041847 ] [ 0.74655 0.25 0.488109 ] [ 0.25345 0.75 0.511891 ] [ 0.18877 0.010432 0.732007 ] [ 0.81123 0.510432 0.267993 ] [ 0.81123 0.989568 0.267993 ] [ 0.18877 0.489568 0.732007 ] [ 0.586947 0.75 0.754888 ] [ 0.413053 0.25 0.245112 ] [ 0.711241 0.25 0.781171 ] [ 0.288759 0.75 0.218829 ] [ 0.231113 0.031446 0.911983 ] [ 0.768887 0.531446 0.088017 ] [ 0.768887 0.968554 0.088017 ] [ 0.231113 0.468554 0.911983 ] [ 0.255983 0.25 0.604653 ] [ 0.744017 0.75 0.395347 ] [ 0.237215 0.050334 0.414619 ] [ 0.762785 0.550334 0.585381 ] [ 0.762785 0.949666 0.585381 ] [ 0.237215 0.449666 0.414619 ] [ 0.325095 0.75 0.712341 ] [ 0.674905 0.25 0.287659 ] [ 0.248965 0.25 0.061945 ] [ 0.751035 0.75 0.938055 ] [ 0.705596 0.872178 0.777499 ] [ 0.294404 0.372178 0.222501 ] [ 0.294404 0.127822 0.222501 ] [ 0.705596 0.627822 0.777499 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 4.26059663 "source-unit" "angstrom" } "b" { "source-value" 9.31296884 "source-unit" "angstrom" } "c" { "source-value" 16.90555868 "source-unit" "angstrom" } "beta" { "source-value" 92.03334171 "source-unit" "degree" } }