{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.664274 0.835726 0 ] [ 0.164274 0.664274 0 ] [ 0.835726 0.335726 0 ] [ 0.335726 0.164274 0 ] [ 0.164274 0.335726 0.5 ] [ 0.664274 0.164274 0.5 ] [ 0.335726 0.835726 0.5 ] [ 0.835726 0.664274 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.353987 0.853987 0.137605 ] [ 0.353987 0.853987 0.862395 ] [ 0.646013 0.146013 0.862395 ] [ 0.853987 0.646013 0.862395 ] [ 0.146013 0.353987 0.862395 ] [ 0.146013 0.353987 0.137605 ] [ 0.853987 0.646013 0.137605 ] [ 0.646013 0.146013 0.137605 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.853987 0.353987 0.637605 ] [ 0.853987 0.353987 0.362395 ] [ 0.146013 0.646013 0.362395 ] [ 0.353987 0.146013 0.362395 ] [ 0.646013 0.853987 0.362395 ] [ 0.646013 0.853987 0.637605 ] [ 0.353987 0.146013 0.637605 ] [ 0.146013 0.646013 0.637605 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "Co" "Co" "Co" "Co" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.98881662776 "source-unit" "angstrom" } "c" { "source-value" 13.5180652979 "source-unit" "angstrom" } }