{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbna" } "basis-atom-coordinates" { "source-value" [ [ 0.78048 0.25 0.5 ] [ 0.71952 0.75 0 ] [ 0.21952 0.75 0.5 ] [ 0.28048 0.25 0 ] [ 0.326381 0.124595 0.307674 ] [ 0.326381 0.375405 0.692326 ] [ 0.173619 0.624595 0.192326 ] [ 0.173619 0.875405 0.807674 ] [ 0.826381 0.124595 0.192326 ] [ 0.826381 0.375405 0.807674 ] [ 0.673619 0.624595 0.307674 ] [ 0.673619 0.875405 0.692326 ] [ 0.85179 0.85114 0.791799 ] [ 0.85179 0.64886 0.208201 ] [ 0.64821 0.35114 0.708201 ] [ 0.64821 0.14886 0.291799 ] [ 0.726916 0.087173 0.08599 ] [ 0.726916 0.412827 0.91401 ] [ 0.773084 0.587173 0.41401 ] [ 0.773084 0.912827 0.58599 ] [ 0.273084 0.912827 0.91401 ] [ 0.273084 0.587173 0.08599 ] [ 0.226916 0.412827 0.58599 ] [ 0.226916 0.087173 0.41401 ] [ 0.14821 0.14886 0.208201 ] [ 0.14821 0.35114 0.791799 ] [ 0.35179 0.64886 0.291799 ] [ 0.35179 0.85114 0.708201 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "B" "B" "B" "B" "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" 4.33156979 "source-unit" "angstrom" } "b" { "source-value" 6.3539572 "source-unit" "angstrom" } "c" { "source-value" 11.64533323 "source-unit" "angstrom" } }