{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.01651 ] [ 0.666667 0.333333 0.48349 ] [ 0.666667 0.333333 0.98349 ] [ 0.333333 0.666667 0.51651 ] [ 0.333333 0.666667 0.808926 ] [ 0.666667 0.333333 0.691074 ] [ 0.666667 0.333333 0.191074 ] [ 0.333333 0.666667 0.308926 ] [ 0 0 0.357116 ] [ 0 0 0.142884 ] [ 0 0 0.642884 ] [ 0 0 0.857116 ] [ 0.288149 0.288149 0.75 ] [ 0 0.711851 0.75 ] [ 0.711851 0 0.75 ] [ 0.711851 0.711851 0.25 ] [ 0 0.288149 0.25 ] [ 0.288149 0 0.25 ] [ 0.682923 0.654113 0.584722 ] [ 0.345887 0.028809 0.584722 ] [ 0.971191 0.317077 0.584722 ] [ 0.028809 0.345887 0.915278 ] [ 0.317077 0.971191 0.915278 ] [ 0.654113 0.682923 0.915278 ] [ 0.345887 0.317077 0.084722 ] [ 0.682923 0.028809 0.084722 ] [ 0.971191 0.654113 0.084722 ] [ 0.028809 0.682923 0.415278 ] [ 0.654113 0.971191 0.415278 ] [ 0.317077 0.345887 0.415278 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Ta" "Ta" "Ta" "Ta" "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" 5.21199217904 "source-unit" "angstrom" } "c" { "source-value" 14.18669441 "source-unit" "angstrom" } }