{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.083731 0.375 0.875 ] [ 0.833731 0.125 0.125 ] [ 0.390896 0.106103 0.966088 ] [ 0.109104 0.856103 0.216088 ] [ 0.359104 0.643897 0.966088 ] [ 0.109104 0.393897 0.033912 ] [ 0.140896 0.393897 0.216088 ] [ 0.390896 0.643897 0.783912 ] [ 0.416269 0.125 0.125 ] [ 0.666269 0.375 0.875 ] [ 0.359104 0.106103 0.783912 ] [ 0.140896 0.856103 0.033912 ] [ 0.083731 0.875 0.375 ] [ 0.833731 0.625 0.625 ] [ 0.390896 0.606103 0.466088 ] [ 0.109104 0.356103 0.716088 ] [ 0.359104 0.143897 0.466088 ] [ 0.109104 0.893897 0.533912 ] [ 0.140896 0.893897 0.716088 ] [ 0.390896 0.143897 0.283912 ] [ 0.416269 0.625 0.625 ] [ 0.666269 0.875 0.375 ] [ 0.359104 0.606103 0.283912 ] [ 0.140896 0.356103 0.533912 ] [ 0.583731 0.875 0.875 ] [ 0.333731 0.625 0.125 ] [ 0.890896 0.606103 0.966088 ] [ 0.609104 0.356103 0.216088 ] [ 0.859104 0.143897 0.966088 ] [ 0.609104 0.893897 0.033912 ] [ 0.640896 0.893897 0.216088 ] [ 0.890896 0.143897 0.783912 ] [ 0.916269 0.625 0.125 ] [ 0.166269 0.875 0.875 ] [ 0.859104 0.606103 0.783912 ] [ 0.640896 0.356103 0.033912 ] [ 0.583731 0.375 0.375 ] [ 0.333731 0.125 0.625 ] [ 0.890896 0.106103 0.466088 ] [ 0.609104 0.856103 0.716088 ] [ 0.859104 0.643897 0.466088 ] [ 0.609104 0.393897 0.533912 ] [ 0.640896 0.393897 0.716088 ] [ 0.890896 0.643897 0.283912 ] [ 0.916269 0.125 0.625 ] [ 0.166269 0.375 0.375 ] [ 0.859104 0.106103 0.283912 ] [ 0.640896 0.856103 0.533912 ] [ 0.375 0.875 0.959105 ] [ 0.375 0.875 0.790895 ] [ 0.125 0.625 0.209105 ] [ 0.125 0.625 0.040895 ] [ 0.375 0.375 0.459105 ] [ 0.375 0.375 0.290895 ] [ 0.125 0.125 0.709105 ] [ 0.125 0.125 0.540895 ] [ 0.875 0.375 0.959105 ] [ 0.875 0.375 0.790895 ] [ 0.625 0.125 0.209105 ] [ 0.625 0.125 0.040895 ] [ 0.875 0.875 0.459105 ] [ 0.875 0.875 0.290895 ] [ 0.625 0.625 0.709105 ] [ 0.625 0.625 0.540895 ] [ 0.125 0.125 0.202314 ] [ 0.375 0.375 0.797686 ] [ 0.125 0.125 0.879041 ] [ 0.125 0.125 0.047686 ] [ 0.375 0.375 0.120959 ] [ 0.625 0.125 0.870959 ] [ 0.375 0.375 0.952314 ] [ 0.875 0.375 0.129041 ] [ 0.125 0.625 0.702314 ] [ 0.375 0.875 0.297686 ] [ 0.125 0.625 0.379041 ] [ 0.125 0.625 0.547686 ] [ 0.375 0.875 0.620959 ] [ 0.625 0.625 0.370959 ] [ 0.375 0.875 0.452314 ] [ 0.875 0.875 0.629041 ] [ 0.625 0.625 0.202314 ] [ 0.875 0.875 0.797686 ] [ 0.625 0.625 0.879041 ] [ 0.625 0.625 0.047686 ] [ 0.875 0.875 0.120959 ] [ 0.125 0.625 0.870959 ] [ 0.875 0.875 0.952314 ] [ 0.375 0.875 0.129041 ] [ 0.625 0.125 0.702314 ] [ 0.875 0.375 0.297686 ] [ 0.625 0.125 0.379041 ] [ 0.625 0.125 0.547686 ] [ 0.875 0.375 0.620959 ] [ 0.125 0.125 0.370959 ] [ 0.875 0.375 0.452314 ] [ 0.375 0.375 0.629041 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2228346952 "source-unit" "angstrom" } "b" { "source-value" 14.2710963272 "source-unit" "angstrom" } "c" { "source-value" 29.9375921798 "source-unit" "angstrom" } }