{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.199145 0.800855 0.000722 ] [ 0.333333 0.666667 0.418966 ] [ 0.60171 0.800855 0.000722 ] [ 0.800855 0.199145 0.500722 ] [ 0.39829 0.199145 0.500722 ] [ 0.800855 0.60171 0.500722 ] [ 0.666667 0.333333 0.918966 ] [ 0.199145 0.39829 0.000722 ] [ 0.715183 0.857592 0.392948 ] [ 0.530814 0.469186 0.208453 ] [ 0.142408 0.284817 0.392948 ] [ 0.284817 0.142408 0.892948 ] [ 0.857592 0.715183 0.892948 ] [ 0.857592 0.142408 0.892948 ] [ 0.061627 0.530814 0.708453 ] [ 0.469186 0.938373 0.708453 ] [ 0.142408 0.857592 0.392948 ] [ 0.530814 0.061627 0.208453 ] [ 0.469186 0.530814 0.708453 ] [ 0.938373 0.469186 0.208453 ] [ 0.333333 0.666667 0.100234 ] [ 0.666667 0.333333 0.600234 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 10.5172015856 "source-unit" "angstrom" } "c" { "source-value" 8.03876704 "source-unit" "angstrom" } }