{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbmb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0 ] [ 0.5 0.75 0.5 ] [ 0 0.25 0.740129 ] [ 0 0.25 0.259871 ] [ 0 0.75 0.740129 ] [ 0 0.75 0.259871 ] [ 0.5 0.25 0 ] [ 0.5 0.25 0.5 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.500458 0.5 0.751923 ] [ 0.499542 0.5 0.248077 ] [ 0.499542 0 0.751923 ] [ 0.500458 0 0.248077 ] [ 0.289293 0.5 0.905211 ] [ 0.282601 0.5 0.400154 ] [ 0.199428 0.5 0.641472 ] [ 0.190411 0.5 0.143168 ] [ 0 0.25 0.5 ] [ 0 0.75 0.5 ] [ 0.800572 0 0.641472 ] [ 0.809589 0 0.143168 ] [ 0.809589 0.5 0.856832 ] [ 0.800572 0.5 0.358528 ] [ 0.710707 0 0.905211 ] [ 0.717399 0 0.400154 ] [ 0.717399 0.5 0.599846 ] [ 0.710707 0.5 0.094789 ] [ 0.282601 0 0.599846 ] [ 0.289293 0 0.094789 ] [ 0.190411 0 0.856832 ] [ 0.199428 0 0.358528 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Bi" "Bi" "Pb" "Pb" "Pb" "Pb" "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" 6.36305804 "source-unit" "angstrom" } "b" { "source-value" 8.16513283 "source-unit" "angstrom" } "c" { "source-value" 12.75465811 "source-unit" "angstrom" } }