{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc2m" } "basis-atom-coordinates" { "source-value" [ [ 0.632347 0 0.5 ] [ 0.632347 0 0 ] [ 0.132347 0.5 0.5 ] [ 0.132347 0.5 0 ] [ 0.228686 0.220728 0.12965 ] [ 0.228686 0.220728 0.37035 ] [ 0.228686 0.779272 0.62965 ] [ 0.228686 0.779272 0.87035 ] [ 0.728686 0.720728 0.12965 ] [ 0.728686 0.720728 0.37035 ] [ 0.728686 0.279272 0.62965 ] [ 0.728686 0.279272 0.87035 ] [ 0.230245 0.851157 0.25 ] [ 0.230245 0.148843 0.75 ] [ 0.730245 0.351157 0.25 ] [ 0.730245 0.648843 0.75 ] [ 0.378629 0.937971 0.75 ] [ 0.856212 0.887307 0.25 ] [ 0.378629 0.062029 0.25 ] [ 0.856212 0.112693 0.75 ] [ 0.887412 0.754899 0.931493 ] [ 0.887412 0.245101 0.068507 ] [ 0.887412 0.754899 0.568507 ] [ 0.887412 0.245101 0.431493 ] [ 0.878629 0.437971 0.75 ] [ 0.356212 0.387307 0.25 ] [ 0.878629 0.562029 0.25 ] [ 0.356212 0.612693 0.75 ] [ 0.387412 0.254899 0.931493 ] [ 0.387412 0.745101 0.068507 ] [ 0.387412 0.254899 0.568507 ] [ 0.387412 0.745101 0.431493 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Sn" "Sn" "Sn" "Sn" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.84032578443 "source-unit" "angstrom" } "b" { "source-value" 11.4201379499 "source-unit" "angstrom" } "c" { "source-value" 11.21363155 "source-unit" "angstrom" } }