{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.052149 0.5 0.765457 ] [ 0.950481 0.5 0.226613 ] [ 0.552149 0 0.765457 ] [ 0.450481 0 0.226613 ] [ 0.118212 0 0.088832 ] [ 0.167127 0 0.440315 ] [ 0.248194 0 0.779065 ] [ 0.762496 0 0.233538 ] [ 0.82633 0 0.573164 ] [ 0.874266 0 0.898887 ] [ 0.618212 0.5 0.088832 ] [ 0.667127 0.5 0.440315 ] [ 0.748194 0.5 0.779065 ] [ 0.262496 0.5 0.233538 ] [ 0.32633 0.5 0.573164 ] [ 0.374266 0.5 0.898887 ] [ 0.761377 0 0.754914 ] [ 0.860013 0.5 0.898675 ] [ 0.261377 0.5 0.754914 ] [ 0.360013 0 0.898675 ] [ 0.072547 0 0.294275 ] [ 0.123913 0 0.608875 ] [ 0.163197 0 0.911548 ] [ 0.137669 0.5 0.11414 ] [ 0.198775 0.5 0.428183 ] [ 0.239429 0 0.239081 ] [ 0.797896 0.5 0.569618 ] [ 0.833045 0 0.095405 ] [ 0.864403 0 0.383472 ] [ 0.928008 0 0.70318 ] [ 0.002356 0 0.003553 ] [ 0.572547 0.5 0.294275 ] [ 0.623913 0.5 0.608875 ] [ 0.663197 0.5 0.911548 ] [ 0.637669 0 0.11414 ] [ 0.698775 0 0.428183 ] [ 0.739429 0.5 0.239081 ] [ 0.297896 0 0.569618 ] [ 0.333045 0.5 0.095405 ] [ 0.364403 0.5 0.383472 ] [ 0.428008 0.5 0.70318 ] [ 0.502356 0.5 0.003553 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "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" 15.40801886 "source-unit" "angstrom" } "b" { "source-value" 3.94776916 "source-unit" "angstrom" } "c" { "source-value" 9.24568187 "source-unit" "angstrom" } "beta" { "source-value" 98.70822679 "source-unit" "degree" } }