{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.628605 ] [ 0.333333 0.666667 0.128605 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.871395 ] [ 0.333333 0.666667 0.371395 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.504164 0.884218 0.75 ] [ 0.445047 0.273956 0.078541 ] [ 0.171091 0.445047 0.921459 ] [ 0.380053 0.495836 0.75 ] [ 0.828909 0.554953 0.078541 ] [ 0.115782 0.619946 0.75 ] [ 0.554953 0.726044 0.578541 ] [ 0.554953 0.726044 0.921459 ] [ 0.828909 0.554953 0.421459 ] [ 0.884218 0.380053 0.25 ] [ 0.619946 0.504164 0.25 ] [ 0.445047 0.273956 0.421459 ] [ 0.726044 0.171091 0.078541 ] [ 0.171091 0.445047 0.578541 ] [ 0.726044 0.171091 0.421459 ] [ 0.273956 0.828909 0.578541 ] [ 0.495836 0.115782 0.25 ] [ 0.273956 0.828909 0.921459 ] [ 0.609948 0.490183 0.079062 ] [ 0.22667 0.984594 0.923092 ] [ 0.119765 0.609948 0.920938 ] [ 0.832341 0.543305 0.25 ] [ 0.543305 0.710964 0.75 ] [ 0.490183 0.880235 0.579062 ] [ 0.880235 0.390052 0.420938 ] [ 0.916859 0.58346 0.75 ] [ 0.015406 0.242076 0.576908 ] [ 0.58346 0.666601 0.25 ] [ 0.41654 0.333399 0.75 ] [ 0.984594 0.757924 0.423092 ] [ 0.509817 0.119765 0.079062 ] [ 0.333399 0.916859 0.25 ] [ 0.880235 0.390052 0.079062 ] [ 0.757924 0.77333 0.923092 ] [ 0.710964 0.167659 0.25 ] [ 0.609948 0.490183 0.420938 ] [ 0.083141 0.41654 0.25 ] [ 0.456695 0.289036 0.25 ] [ 0.509817 0.119765 0.420938 ] [ 0.984594 0.757924 0.076908 ] [ 0.77333 0.015406 0.423092 ] [ 0.390052 0.509817 0.920938 ] [ 0.015406 0.242076 0.923092 ] [ 0.757924 0.77333 0.576908 ] [ 0.242076 0.22667 0.423092 ] [ 0.77333 0.015406 0.076908 ] [ 0.289036 0.832341 0.75 ] [ 0.490183 0.880235 0.920938 ] [ 0.167659 0.456695 0.75 ] [ 0.390052 0.509817 0.579062 ] [ 0.242076 0.22667 0.076908 ] [ 0.119765 0.609948 0.579062 ] [ 0.666601 0.083141 0.75 ] [ 0.22667 0.984594 0.576908 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.24018713462 "source-unit" "angstrom" } "c" { "source-value" 16.91403357 "source-unit" "angstrom" } }