{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmme" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.5 0.444402 ] [ 0.25 0 0.555598 ] [ 0.75 0 0.444402 ] [ 0.75 0.5 0.555598 ] [ 0 0.75 0 ] [ 0.5 0.75 0 ] [ 0.5 0.25 0 ] [ 0 0.25 0 ] [ 0.556634 0.875307 0.749534 ] [ 0.443366 0.624693 0.749534 ] [ 0.556634 0.624693 0.250466 ] [ 0.443366 0.875307 0.250466 ] [ 0.25 0.179897 0.85007 ] [ 0.25 0.820103 0.85007 ] [ 0.25 0.320103 0.14993 ] [ 0.25 0.679897 0.14993 ] [ 0.056634 0.624693 0.749534 ] [ 0.943366 0.875307 0.749534 ] [ 0.056634 0.875307 0.250466 ] [ 0.943366 0.624693 0.250466 ] [ 0.056634 0.375307 0.749534 ] [ 0.943366 0.124693 0.749534 ] [ 0.056634 0.124693 0.250466 ] [ 0.943366 0.375307 0.250466 ] [ 0.75 0.679897 0.85007 ] [ 0.75 0.320103 0.85007 ] [ 0.75 0.820103 0.14993 ] [ 0.75 0.179897 0.14993 ] [ 0.556634 0.124693 0.749534 ] [ 0.443366 0.375307 0.749534 ] [ 0.556634 0.375307 0.250466 ] [ 0.443366 0.124693 0.250466 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.78236567 "source-unit" "angstrom" } "b" { "source-value" 11.53718749 "source-unit" "angstrom" } "c" { "source-value" 5.61354289 "source-unit" "angstrom" } }