{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.334453 ] [ 0.333333 0.666667 0.665547 ] [ 0 0 0 ] [ 0.333333 0.666667 0.177265 ] [ 0.666667 0.333333 0.822735 ] [ 0 0 0.5 ] [ 0.82801 0.17199 0.67551 ] [ 0.82801 0.65602 0.67551 ] [ 0.34398 0.17199 0.67551 ] [ 0.65602 0.82801 0.32449 ] [ 0.17199 0.34398 0.32449 ] [ 0.17199 0.82801 0.32449 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Nb" "Nb" "Zn" "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" 5.87142724 "source-unit" "angstrom" } "c" { "source-value" 7.2118073 "source-unit" "angstrom" } }