{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.130367 ] [ 0.5 0.5 0.869633 ] [ 0 0 0 ] [ 0 0 0.630367 ] [ 0 0 0.369633 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0.800123 ] [ 0 0 0.199877 ] [ 0.5 0.5 0.300123 ] [ 0.5 0.5 0.699877 ] [ 0 0 0.872726 ] [ 0.5 0.5 0 ] [ 0 0 0.127274 ] [ 0.5 0.5 0.372726 ] [ 0 0 0.5 ] [ 0.5 0.5 0.627274 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "Ni" "Ni" "Ni" "Ni" "B" "B" "B" "B" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.76713613067 "source-unit" "angstrom" } "c" { "source-value" 19.9319246333 "source-unit" "angstrom" } }