{ "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 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.162887 0.337113 0 ] [ 0.337113 0.837113 0 ] [ 0.662887 0.162887 0 ] [ 0.837113 0.662887 0 ] [ 0.662887 0.837113 0.5 ] [ 0.837113 0.337113 0.5 ] [ 0.162887 0.662887 0.5 ] [ 0.337113 0.162887 0.5 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.150505 0.650505 0.864804 ] [ 0.150505 0.650505 0.135196 ] [ 0.849495 0.349495 0.135196 ] [ 0.349495 0.150505 0.135196 ] [ 0.650505 0.849495 0.135196 ] [ 0.650505 0.849495 0.864804 ] [ 0.349495 0.150505 0.864804 ] [ 0.849495 0.349495 0.864804 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.650505 0.150505 0.364804 ] [ 0.650505 0.150505 0.635196 ] [ 0.349495 0.849495 0.635196 ] [ 0.849495 0.650505 0.635196 ] [ 0.150505 0.349495 0.635196 ] [ 0.150505 0.349495 0.364804 ] [ 0.849495 0.650505 0.364804 ] [ 0.349495 0.849495 0.364804 ] [ 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" "Mn" "Mn" "Mn" "Mn" "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" 8.0284772 "source-unit" "angstrom" } "c" { "source-value" 13.77753283 "source-unit" "angstrom" } }