{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0.75 0.834688 ] [ 0 0.25 0.165312 ] [ 0.5 0.75 0.334688 ] [ 0 0 0 ] [ 0.5 0.25 0.665312 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.7787 0.252604 0.9058 ] [ 0.7213 0.252604 0.4058 ] [ 0.7213 0.752604 0.5942 ] [ 0.7787 0.752604 0.0942 ] [ 0.2213 0.247396 0.9058 ] [ 0.2213 0.747396 0.0942 ] [ 0.2787 0.747396 0.5942 ] [ 0.2787 0.247396 0.4058 ] [ 0.571699 0.547472 0.828217 ] [ 0.428301 0.452528 0.171783 ] [ 0.428301 0.952528 0.828217 ] [ 0.928301 0.547472 0.328217 ] [ 0.571699 0.047472 0.171783 ] [ 0.071699 0.452528 0.671783 ] [ 0.928301 0.047472 0.671783 ] [ 0.071699 0.952528 0.328217 ] [ 0.332133 0.886576 0.60835 ] [ 0.672175 0.314174 0.805116 ] [ 0.832133 0.113424 0.89165 ] [ 0.667867 0.113424 0.39165 ] [ 0.835164 0.82991 0.983386 ] [ 0.667867 0.613424 0.60835 ] [ 0.332133 0.386576 0.39165 ] [ 0.401906 0.92859 0.34373 ] [ 0.901906 0.07141 0.15627 ] [ 0.832133 0.613424 0.10835 ] [ 0.827825 0.314174 0.305116 ] [ 0.098094 0.92859 0.84373 ] [ 0.664836 0.82991 0.483386 ] [ 0.327825 0.685826 0.194884 ] [ 0.172175 0.185826 0.305116 ] [ 0.172175 0.685826 0.694884 ] [ 0.327825 0.185826 0.805116 ] [ 0.098094 0.42859 0.15627 ] [ 0.672175 0.814174 0.194884 ] [ 0.664836 0.32991 0.516614 ] [ 0.598094 0.07141 0.65627 ] [ 0.835164 0.32991 0.016614 ] [ 0.335164 0.67009 0.483386 ] [ 0.335164 0.17009 0.516614 ] [ 0.167867 0.386576 0.89165 ] [ 0.827825 0.814174 0.694884 ] [ 0.164836 0.17009 0.016614 ] [ 0.598094 0.57141 0.34373 ] [ 0.901906 0.57141 0.84373 ] [ 0.164836 0.67009 0.983386 ] [ 0.167867 0.886576 0.10835 ] [ 0.401906 0.42859 0.65627 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "B" "B" "B" "B" "B" "B" "B" "B" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "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" 7.15405194 "source-unit" "angstrom" } "b" { "source-value" 9.53455681 "source-unit" "angstrom" } "c" { "source-value" 9.98020054 "source-unit" "angstrom" } }