{ "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 ] [ 0.823609 0.323609 0 ] [ 0.676391 0.823609 0 ] [ 0.323609 0.176391 0 ] [ 0.176391 0.676391 0 ] [ 0.323609 0.823609 0.5 ] [ 0.176391 0.323609 0.5 ] [ 0.823609 0.676391 0.5 ] [ 0.676391 0.176391 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.645777 0.145777 0.132779 ] [ 0.645777 0.145777 0.867221 ] [ 0.354223 0.854223 0.867221 ] [ 0.145777 0.354223 0.867221 ] [ 0.854223 0.645777 0.867221 ] [ 0.854223 0.645777 0.132779 ] [ 0.145777 0.354223 0.132779 ] [ 0.354223 0.854223 0.132779 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.145777 0.645777 0.632779 ] [ 0.145777 0.645777 0.367221 ] [ 0.854223 0.354223 0.367221 ] [ 0.645777 0.854223 0.367221 ] [ 0.354223 0.145777 0.367221 ] [ 0.354223 0.145777 0.632779 ] [ 0.645777 0.854223 0.632779 ] [ 0.854223 0.354223 0.632779 ] [ 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" "Zn" "Zn" "Zn" "Zn" "O" "O" "O" "O" "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" 6.94516202 "source-unit" "angstrom" } "c" { "source-value" 11.73505868 "source-unit" "angstrom" } }