{ "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" [ [ 0.648382 0.98554 0.574801 ] [ 0.98554 0.337159 0.074801 ] [ 0.662841 0.648382 0.074801 ] [ 0.337159 0.351618 0.574801 ] [ 0.01446 0.662841 0.574801 ] [ 0.351618 0.01446 0.074801 ] [ 0.351618 0.01446 0.425199 ] [ 0.01446 0.662841 0.925199 ] [ 0.337159 0.351618 0.925199 ] [ 0.662841 0.648382 0.425199 ] [ 0.98554 0.337159 0.425199 ] [ 0.648382 0.98554 0.925199 ] [ 0.666667 0.333333 0.552277 ] [ 0.333333 0.666667 0.447723 ] [ 0.666667 0.333333 0.947723 ] [ 0.333333 0.666667 0.052277 ] [ 0.767203 0.997649 0.25 ] [ 0.997649 0.230445 0.75 ] [ 0.769555 0.767203 0.75 ] [ 0.230445 0.232797 0.25 ] [ 0.002351 0.769555 0.25 ] [ 0.232797 0.002351 0.75 ] [ 0.150569 0.588681 0.447402 ] [ 0.561888 0.150569 0.947402 ] [ 0.411319 0.561888 0.447402 ] [ 0.588681 0.438112 0.947402 ] [ 0.849431 0.411319 0.947402 ] [ 0.438112 0.849431 0.447402 ] [ 0.302568 0.185423 0.75 ] [ 0.185423 0.882855 0.25 ] [ 0.117145 0.302568 0.25 ] [ 0.697432 0.814577 0.25 ] [ 0.882855 0.697432 0.75 ] [ 0.814577 0.117145 0.75 ] [ 0.561888 0.150569 0.552598 ] [ 0.150569 0.588681 0.052598 ] [ 0.411319 0.561888 0.052598 ] [ 0.588681 0.438112 0.552598 ] [ 0.849431 0.411319 0.552598 ] [ 0.438112 0.849431 0.052598 ] [ 0.716084 0.804077 0.897858 ] [ 0.804077 0.087993 0.397858 ] [ 0.912007 0.716084 0.397858 ] [ 0.087993 0.283916 0.897858 ] [ 0.195923 0.912007 0.897858 ] [ 0.283916 0.195923 0.397858 ] [ 0.283916 0.195923 0.102142 ] [ 0.195923 0.912007 0.602142 ] [ 0.087993 0.283916 0.602142 ] [ 0.912007 0.716084 0.102142 ] [ 0.804077 0.087993 0.102142 ] [ 0.716084 0.804077 0.602142 ] [ 0.498312 0.110675 0.25 ] [ 0.110675 0.612362 0.75 ] [ 0.387638 0.498312 0.75 ] [ 0.612362 0.501688 0.25 ] [ 0.889325 0.387638 0.25 ] [ 0.501688 0.889325 0.75 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.64915206 "source-unit" "angstrom" } "c" { "source-value" 8.26594239 "source-unit" "angstrom" } }