{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P3_121" } "basis-atom-coordinates" { "source-value" [ [ 0.346314 0.346314 0 ] [ 0 0.653686 0.666667 ] [ 0.653686 0 0.333333 ] [ 0.4252 0.4252 0.5 ] [ 0 0.5748 0.166667 ] [ 0.5748 0 0.833333 ] [ 0.428599 0.130893 0.626555 ] [ 0.702294 0.571401 0.293221 ] [ 0.869107 0.297706 0.959888 ] [ 0.297706 0.869107 0.040112 ] [ 0.130893 0.428599 0.373445 ] [ 0.571401 0.702294 0.706779 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "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" 5.97533699 "source-unit" "angstrom" } "c" { "source-value" 6.8385101 "source-unit" "angstrom" } }