{ "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 0 0.25 ] [ 0 0 0.75 ] [ 0.415389 0.271084 0.381999 ] [ 0.494891 0.064486 0.75 ] [ 0.569595 0.505109 0.75 ] [ 0.064486 0.569595 0.25 ] [ 0.584611 0.728916 0.881999 ] [ 0.584611 0.728916 0.618001 ] [ 0.144305 0.415389 0.881999 ] [ 0.415389 0.271084 0.118001 ] [ 0.271084 0.855695 0.618001 ] [ 0.505109 0.935514 0.25 ] [ 0.728916 0.144305 0.118001 ] [ 0.855695 0.584611 0.118001 ] [ 0.728916 0.144305 0.381999 ] [ 0.271084 0.855695 0.881999 ] [ 0.144305 0.415389 0.618001 ] [ 0.935514 0.430405 0.75 ] [ 0.430405 0.494891 0.25 ] [ 0.855695 0.584611 0.381999 ] [ 0.681304 0.041804 0.25 ] [ 0.041804 0.360499 0.75 ] [ 0.360499 0.318696 0.25 ] [ 0.958196 0.639501 0.25 ] [ 0.318696 0.958196 0.75 ] [ 0.639501 0.681304 0.75 ] [ 0.129317 0.221665 0.25 ] [ 0.092348 0.870683 0.25 ] [ 0.221665 0.092348 0.75 ] [ 0.870683 0.778335 0.75 ] [ 0.778335 0.907652 0.25 ] [ 0.907652 0.129317 0.75 ] ] } "species" { "source-value" [ "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "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" 7.13904764017 "source-unit" "angstrom" } "c" { "source-value" 6.80570541 "source-unit" "angstrom" } }