{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.867791 ] [ 0.333333 0.666667 0.244746 ] [ 0 0 0.014359 ] [ 0.333333 0.666667 0.634018 ] [ 0 0 0.495688 ] [ 0.666667 0.333333 0.750848 ] [ 0.666667 0.333333 0.145425 ] [ 0.666667 0.333333 0.367519 ] [ 0.333333 0.666667 0.436603 ] [ 0 0 0.817293 ] [ 0 0 0.681835 ] [ 0 0 0.302653 ] [ 0.333333 0.666667 0.066339 ] [ 0.666667 0.333333 0.940531 ] [ 0.666667 0.333333 0.561077 ] [ 0.161181 0.838819 0.749587 ] [ 0.502439 0.004879 0.992399 ] [ 0.499324 0.998648 0.501191 ] [ 0.170006 0.829994 0.379464 ] [ 0.17649 0.82351 0.116732 ] [ 0.659988 0.829994 0.379464 ] [ 0.647019 0.82351 0.116732 ] [ 0.677637 0.838819 0.749587 ] [ 0.836406 0.672813 0.258721 ] [ 0.170006 0.340012 0.379464 ] [ 0.17649 0.352981 0.116732 ] [ 0.502439 0.497561 0.992399 ] [ 0.499324 0.500676 0.501191 ] [ 0.830175 0.66035 0.873028 ] [ 0.830693 0.661386 0.623134 ] [ 0.161181 0.322363 0.749587 ] [ 0.338614 0.169307 0.623134 ] [ 0.995121 0.497561 0.992399 ] [ 0.001352 0.500676 0.501191 ] [ 0.33965 0.169825 0.873028 ] [ 0.327187 0.163594 0.258721 ] [ 0.830175 0.169825 0.873028 ] [ 0.830693 0.169307 0.623134 ] [ 0.836406 0.163594 0.258721 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "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" 5.93495887 "source-unit" "angstrom" } "c" { "source-value" 19.2335727 "source-unit" "angstrom" } }