{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.163591 0.663591 0.250675 ] [ 0.336409 0.163591 0.250675 ] [ 0.663591 0.836409 0.250675 ] [ 0.663591 0.836409 0.749325 ] [ 0.336409 0.163591 0.749325 ] [ 0.836409 0.336409 0.250675 ] [ 0.163591 0.663591 0.749325 ] [ 0.836409 0.336409 0.749325 ] [ 0.324163 0.824163 0 ] [ 0.175837 0.324163 0 ] [ 0.824163 0.675837 0 ] [ 0.675837 0.175837 0 ] [ 0 0 0.236624 ] [ 0.5 0.5 0.763376 ] [ 0 0 0.763376 ] [ 0.5 0.5 0.236624 ] [ 0.34984 0.84984 0.5 ] [ 0.15016 0.34984 0.5 ] [ 0.84984 0.65016 0.5 ] [ 0.65016 0.15016 0.5 ] [ 0.214025 0.714025 0 ] [ 0.285975 0.214025 0 ] [ 0.714025 0.785975 0 ] [ 0.785975 0.285975 0 ] [ 0.372839 0.872839 0.124798 ] [ 0.127161 0.372839 0.124798 ] [ 0.872839 0.627161 0.124798 ] [ 0.872839 0.627161 0.875202 ] [ 0.127161 0.372839 0.875202 ] [ 0.627161 0.127161 0.124798 ] [ 0.372839 0.872839 0.875202 ] [ 0.627161 0.127161 0.875202 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 8.47971633 "source-unit" "angstrom" } "c" { "source-value" 9.23209658 "source-unit" "angstrom" } }