{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.743506 0 0.994583 ] [ 0.256494 0 0.005417 ] [ 0.243506 0.5 0.994583 ] [ 0.756494 0.5 0.005417 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.18043 0 0.43897 ] [ 0.81957 0 0.56103 ] [ 0 0.28757 0 ] [ 0 0.71243 0 ] [ 0 0.293127 0.5 ] [ 0 0.706873 0.5 ] [ 0.68043 0.5 0.43897 ] [ 0.31957 0.5 0.56103 ] [ 0.5 0.78757 0 ] [ 0.5 0.21243 0 ] [ 0.5 0.793127 0.5 ] [ 0.5 0.206873 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pb" "Pb" "Pb" "Pb" "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" 8.71686049355 "source-unit" "angstrom" } "b" { "source-value" 8.67896272825 "source-unit" "angstrom" } "c" { "source-value" 6.13110805835 "source-unit" "angstrom" } "beta" { "source-value" 134.47355273 "source-unit" "degree" } }