{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.232105 ] [ 0.701502 0.195427 0.026563 ] [ 0.195427 0.298498 0.973437 ] [ 0 0 0.767895 ] [ 0.804573 0.701502 0.973437 ] [ 0.298498 0.804573 0.026563 ] [ 0.5 0.5 0.732105 ] [ 0.201502 0.695427 0.526563 ] [ 0.695427 0.798498 0.473437 ] [ 0.5 0.5 0.267895 ] [ 0.304573 0.201502 0.473437 ] [ 0.798498 0.304573 0.526563 ] ] } "species" { "source-value" [ "Ba" "Ba" "La" "La" "Cu" "Cu" "Ru" "Ru" "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" 5.51448230667 "source-unit" "angstrom" } "c" { "source-value" 8.60362659552 "source-unit" "angstrom" } }