{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.872906 ] [ 0.666667 0.333333 0.372906 ] [ 0.666667 0.333333 0.127094 ] [ 0.333333 0.666667 0.627094 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.155825 ] [ 0.666667 0.333333 0.655825 ] [ 0.666667 0.333333 0.844175 ] [ 0.333333 0.666667 0.344175 ] [ 0.484091 0.968183 0.25 ] [ 0.515909 0.484091 0.75 ] [ 0.968183 0.484091 0.75 ] [ 0.031817 0.515909 0.25 ] [ 0.484091 0.515909 0.25 ] [ 0.515909 0.031817 0.75 ] [ 0.172353 0.344705 0.397676 ] [ 0.827647 0.172353 0.897676 ] [ 0.344705 0.172353 0.897676 ] [ 0.655295 0.827647 0.397676 ] [ 0.172353 0.827647 0.397676 ] [ 0.827647 0.655295 0.602324 ] [ 0.827647 0.172353 0.602324 ] [ 0.827647 0.655295 0.897676 ] [ 0.344705 0.172353 0.602324 ] [ 0.655295 0.827647 0.102324 ] [ 0.172353 0.344705 0.102324 ] [ 0.172353 0.827647 0.102324 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Nb" "Nb" "Nb" "Nb" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 6.10042684815 "source-unit" "angstrom" } "c" { "source-value" 16.11068613 "source-unit" "angstrom" } }